Synthesis and Microwave Spectrum of Vinyl
Isoselenocyanate (H2C=CHNCSe), a Compound
with a Quasi-Linear CNCSe Chain
Harald Møllendal,*,ϯ Svein Samdal,ϯ Arne Joakim C. Bunkan,ϯ and Jean-Claude
Guillemin*,‡
ϯCentre
for Theoretical and Computational Chemistry (CTCC), Department of Chemistry,
University of Oslo, P. O. Box 1033 Blindern, NO-0315 Oslo Norway.
‡Sciences
Chimiques de Rennes, École Nationale Supérieure de Chimie de Rennes, CNRS, UMR
6226, Avenue du Général Leclerc, CS 50837, 35708 Rennes Cedex 7, France.
Supporting Information
*To whom correspondence should be addressed. Tel: +47 2285 5674; Fax: +47 2285 5441; Email: harald.mollendal@kjemi.uio.no
1
Table 1S. Selected Results of the B3LYP/cc-pVTZ Calculations for Vinyl Isoselenocyanate
Structure
Bond length (pm)
Angle (deg)
C1C2
133.1
C2C1H6
121.7
C1H6
108.0
C2C1H7
119.8
C1H7
107.9
C1C6H7
118.5
C2N3
137.0
C1C2N3
123.4
C2H8
108.1
C1C2H8
121.9
N3C4
118.4
N3C2H8
114.6
C4Se5
173.3
C2N3C4
152.8
N3C4Se5
177.0
Rotational Constants (MHz)
A = 61139.3
B = 989.4
C = 973.7
2
Vibrational Frequencies (cm‒1)
1
A'
Frequencies -66.6021
Red. masses -4.9925
Frc consts -0.0130
IR Inten
-5.8538
Atom AN
X
Y
1
6
-0.23
0.16
2
6
0.02 -0.12
3
7
0.40 -0.09
4
6
0.21 -0.05
5 34
-0.06
0.01
6
1
-0.07 -0.41
7
1
-0.53
0.10
8
1
-0.14
0.46
4
A"
Frequencies -417.7978
Red. masses -11.0011
Frc consts -1.1314
IR Inten
-0.1748
Atom AN
X
Y
1
6
0.00
0.00
2
6
0.00
0.00
3
7
0.00
0.00
4
6
0.00
0.00
5 34
0.00
0.00
6
1
0.00
0.00
7
1
0.00
0.00
8
1
0.00
0.00
7
A"
Frequencies -704.3842
Red. masses -1.5581
Frc consts -0.4555
IR Inten
-3.8719
Atom AN
X
Y
1
6
0.00
0.00
2
6
0.00
0.00
3
7
0.00
0.00
4
6
0.00
0.00
5 34
0.00
0.00
6
1
0.00
0.00
7
1
0.00
0.00
8
1
0.00
0.00
10
A'
Frequencies -998.2988
Red. masses -2.2337
Frc consts -1.3116
IR Inten
-4.3168
Atom AN
X
Y
1
6
-0.01
0.19
2
6
0.00
0.06
3
7
-0.02 -0.17
4
6
-0.03 -0.18
5 34
0.00
0.02
6
1
-0.07 -0.19
7
1
0.71
0.34
8
1
-0.20 -0.44
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
2
A"
95.9241
5.7236
0.0310
1.5786
X
Y
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.03
-0.10
-0.39
0.84
-0.05
0.05
0.34
-0.13
5
A'
419.5200
10.6535
1.1047
20.5549
X
Y
0.02
0.02
-0.12
0.17
-0.28
0.14
0.82 -0.11
-0.06 -0.04
-0.08
0.28
0.23
0.06
-0.04 -0.18
Z
-0.03
0.19
-0.10
0.00
0.00
-0.31
-0.81
0.45
8
A"
930.7755
1.3521
0.6902
46.6696
X
Y
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
11
A'
1164.5253
2.6200
2.0934
2.1329
X
Y
0.11 -0.06
-0.18
0.20
0.08 -0.14
-0.03 -0.17
0.00
0.01
-0.05
0.63
-0.32 -0.12
0.28
0.51
Z
0.25
0.07
-0.47
-0.26
0.06
0.35
0.71
-0.05
3
A'
377.8317
4.5204
0.3802
9.3829
X
Y
0.07
0.36
0.20
0.17
-0.06
0.08
-0.08
0.05
-0.02 -0.12
0.21
0.22
-0.26
0.30
0.17
0.70
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
6
A'
597.8237
3.4619
0.7290
12.4255
X
Y
0.00
0.02
0.18 -0.20
-0.24 -0.14
0.04 -0.15
0.01
0.07
0.22 -0.06
-0.59 -0.09
0.18
0.61
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.17
-0.06
0.00
0.00
0.00
-0.01
-0.64
-0.74
9
A"
978.0914
1.1166
0.6294
19.1504
X
Y
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.02
-0.10
0.00
0.00
0.00
0.82
-0.35
0.44
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
12
A'
1334.6248
1.2142
1.2742
11.1540
X
Y
-0.10
0.00
0.08 -0.01
0.02 -0.01
0.00 -0.02
0.00
0.00
0.34
0.80
-0.13 -0.02
-0.24 -0.40
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
3
13
A'
Frequencies -- 1437.5770
Red. masses -1.2181
Frc consts -1.4832
IR Inten
-12.0277
Atom AN
X
Y
1
6
0.04
0.01
2
6
0.05
0.12
3
7
-0.01 -0.02
4
6
0.00 -0.03
5 34
0.00
0.00
6
1
-0.10 -0.37
7
1
-0.69 -0.15
8
1
-0.15 -0.55
16
A'
Frequencies -- 3145.4781
Red. masses -1.0849
Frc consts -6.3242
IR Inten
-14.9667
Atom AN
X
Y
1
6
0.00 -0.01
2
6
-0.08
0.02
3
7
0.00
0.00
4
6
0.00
0.00
5 34
0.00
0.00
6
1
0.93 -0.28
7
1
-0.04
0.20
8
1
0.11 -0.04
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
14
A'
1673.4765
4.1658
6.8737
138.3270
X
Y
0.27
0.24
-0.24 -0.31
0.01
0.04
0.01
0.03
0.00
0.00
-0.08
0.43
-0.47
0.15
0.08 -0.53
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
17
A'
3166.8872
1.0652
6.2942
0.0980
X
Y
0.06
0.04
-0.02
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.20 -0.06
0.13 -0.62
-0.71
0.23
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
15
A'
2160.7329
12.5303
34.4678
1504.1058
X
Y
-0.01 -0.03
0.04 -0.08
0.10
0.65
-0.15 -0.71
0.00
0.01
-0.02 -0.17
0.01 -0.04
0.00
0.03
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
18
A'
3259.8415
1.1180
7.0001
2.1270
X
Y
0.06 -0.08
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
-0.07
0.02
-0.14
0.74
-0.62
0.19
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
S-Reduction Centrifugal Distortion Constants
D
D
D
d
d
J
JK
K
1
2
:
:
:
:
:
cm-1
0.7808108737D-09
0.1321503052D-05
0.8491973702D-04
0.2276614869D-11
-0.1774036243D-10
MHz
0.2340812111D-04
0.3961766483D-01
0.2545829669D+01
0.6825119676D-07
-0.5318426859D-06
4
Energy / kJ mol
-1
6
4
2
0
120
140
160
180
200
220
Dihedral angle / degree
Figure 1S. B3LYP/cc-pVTZ potential function for the in-plane bending of the C2N3C4 angle.
The minimum corresponds to the ap conformer. There is no second minimum, which would have
indicated that sp exists.
5
Table 2S. Selected Results of the M062X/cc-pVTZ Calculations for Vinyl Isoselenocyanate
Structure
Bond length (pm)
Angle (deg)
C1C2
132.6
C2C1H6
121.3
C1H6
108.0
C2C1H7
119.7
C1H7
107.9
C1C6H7
119.0
C2N3
137.3
C1C2N3
122.9
C2H8
108.3
C1C2H8
122.7
N3C4
117.3
N3C2H8
114.3
C4Se5
173.5
C2N3C4
170.0
N3C4Se5
178.5
Rotational Constants (MHz)
A = 48710.0
B = 1002.6
C = 982.4
6
Vibrational Frequencies (cm‒1)
1
A'
Frequencies -56.5900
Red. masses -4.8838
Frc consts -0.0092
IR Inten
-1.8894
Atom AN
X
Y
1
6
0.01
0.31
2
6
-0.03 -0.07
3
7
0.25 -0.31
4
6
0.11 -0.16
5 34
-0.05
0.03
6
1
-0.31 -0.20
7
1
-0.23
0.49
8
1
0.29
0.43
4
A'
Frequencies -433.9710
Red. masses -10.9817
Frc consts -1.2185
IR Inten
-16.4196
Atom AN
X
Y
1
6
0.13
0.07
2
6
0.13
0.20
3
7
-0.14
0.34
4
6
0.56 -0.51
5 34
-0.11 -0.03
6
1
0.27
0.27
7
1
0.20
0.02
8
1
0.06
0.04
7
A"
Frequencies -712.4537
Red. masses -1.6207
Frc consts -0.4847
IR Inten
-3.5959
Atom AN
X
Y
1
6
0.00
0.00
2
6
0.00
0.00
3
7
0.00
0.00
4
6
0.00
0.00
5 34
0.00
0.00
6
1
0.00
0.00
7
1
0.00
0.00
8
1
0.00
0.00
10
A'
Frequencies -998.9297
Red. masses -2.0882
Frc consts -1.2277
IR Inten
-7.8421
Atom AN
X
Y
1
6
0.12
0.14
2
6
0.04
0.02
3
7
-0.13 -0.08
4
6
-0.12 -0.12
5 34
0.02
0.01
6
1
-0.20 -0.09
7
1
0.72 -0.31
8
1
-0.48 -0.14
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
2
A"
102.2628
3.9730
0.0245
2.2413
X
Y
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
5
A"
442.8026
10.3827
1.1995
0.6966
X
Y
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
-0.03
0.20
-0.11
0.01
0.00
-0.33
-0.79
0.47
8
A"
951.8507
1.2563
0.6706
64.3836
X
Y
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
11
A'
1178.1257
2.8060
2.2947
1.5679
X
Y
0.03 -0.11
0.03
0.28
-0.05 -0.15
-0.14 -0.13
0.01
0.01
0.44
0.49
-0.28
0.14
0.54
0.12
Z
-0.14
-0.13
0.38
0.21
-0.05
-0.57
-0.59
0.32
3
A'
391.6813
4.9115
0.4439
5.3165
X
Y
0.30
0.18
0.25 -0.02
-0.01
0.10
-0.15
0.22
-0.07 -0.08
0.31
0.01
0.04
0.38
0.61
0.32
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
-0.02
0.09
0.38
-0.81
0.05
-0.09
-0.37
0.21
6
A'
581.1696
3.2830
0.6533
30.8181
X
Y
-0.03 -0.02
0.02
0.28
0.25 -0.04
0.05
0.14
-0.05 -0.05
-0.10
0.22
0.45 -0.39
-0.58 -0.28
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.15
-0.02
0.00
0.00
0.00
-0.25
-0.52
-0.80
9
A"
987.1724
1.1680
0.6706
6.3066
X
Y
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.06
-0.10
0.00
0.00
0.00
0.80
-0.53
0.26
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
12
A'
1335.1783
1.2018
1.2623
14.4045
X
Y
-0.07
0.07
0.04 -0.07
0.01 -0.02
-0.01 -0.01
0.00
0.00
0.82
0.30
-0.08
0.07
-0.44 -0.08
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
7
13
A'
Frequencies -- 1434.0893
Red. masses -1.2017
Frc consts -1.4562
IR Inten
-8.7437
Atom AN
X
Y
1
6
0.04 -0.03
2
6
0.11
0.04
3
7
-0.02 -0.01
4
6
-0.02 -0.02
5 34
0.00
0.00
6
1
-0.31 -0.16
7
1
-0.58
0.42
8
1
-0.53 -0.27
16
A'
Frequencies -- 3170.8584
Red. masses -1.0679
Frc consts -6.3261
IR Inten
-11.3519
Atom AN
X
Y
1
6
0.04 -0.01
2
6
0.03 -0.06
3
7
0.00
0.00
4
6
0.00
0.00
5 34
0.00
0.00
6
1
-0.32
0.66
7
1
-0.26 -0.35
8
1
-0.21
0.47
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
14
A'
1703.1660
4.5658
7.8034
102.0085
X
Y
0.38 -0.04
-0.42 -0.03
0.03
0.01
0.03
0.03
0.00
0.00
0.25
0.37
-0.17
0.44
-0.30 -0.41
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
17
A'
3180.0516
1.0864
6.4731
1.3692
X
Y
-0.05
0.02
0.04 -0.05
0.00
0.00
0.00
0.00
0.00
0.00
-0.29
0.59
0.23
0.31
0.26 -0.59
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
15
A'
2249.4217
12.6355
37.6689
1818.6781
X
Y
-0.02 -0.01
-0.05 -0.08
0.49
0.45
-0.55 -0.48
0.01
0.01
-0.13 -0.08
-0.02 -0.03
0.02
0.01
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
18
A'
3280.5912
1.1175
7.0863
0.0969
X
Y
-0.02 -0.10
0.00 -0.01
0.00
0.00
0.00
0.00
0.00
0.00
-0.04
0.07
0.49
0.65
-0.24
0.51
Z
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
S-Reduction Centrifugal Distortion Constants
D
D
D
d
d
J
JK
K
1
2
:
:
:
:
:
cm-1
0.1453785672D-08
0.4485794585D-05
0.6861083983D-03
0.2949545087D-10
-0.1025680458D-09
MHz
0.4358339800D-04
0.1344807385D+00
0.2056901232D+02
0.8842513717D-06
-0.3074912657D-05
8
Table 3S. CCSD/cc-pVTZ Structure,a Rotational Constants, Dipole Moment, and Nuclear
Quadrupole Coupling Constants of the Nitrogen Atom of the ap Conformer of Vinyl
Isoselenocyanate
Bond length (pm)
Angle (deg)
C1C2
133.2
C2C1H6
121.5
C1H6
108.0
C2C1H7
119.6
C1H7
107.9
H6C1H7
118.9
C2N3
138.1
C1C2N3
122.6
C2H8
108.1
C1C2H8
122.8
N3C4
117.6
N3C2H8
114.6
C4Se5
173.6
C2N3C4
164.0
N3C4Se5
177.8b
Rotational Constantsc (MHz)
A = 54732.3
B = 992.5
C = 974.4
Dipole Momentc,d (10‒30 C m)
a = 13.88
b = 1.59
c = 0.0e
tot = 13.97
Quadrupole Coupling Constants of the 14N nucleus (MHz)
aa = 1.381
bb = ‒0.931
cc = ‒0.451
ab = ‒0.574
ac = 0.0e
a
Atom numbering given in Fig. 1. b Bent away from C1. c For the H2C=CHNC80Se. d Conversion
factor: 1 D = 3.33564 × 10‒30 C m. e For symmetry reasons.
9
Comments for the Spectroscopy Tables:
Hamiltonian: Watson’s S-reduction Ir representation1
Transition labels: J’’ K-1’’ K+1’’ J’ K-1’ J K+1’
obs. – calc.: the observed – the calculated residuals
weight: the estimated uncertainties of the observed frequencies. Each transition is weighted
according to the inverse square of its estimated uncertainty
t: Student’s t-test2
distortion correction: centrifugal distortion correction
total: correction from quartic and sextic (if included) centrifugal distortion constants
higher: contribution from sextic centrifugal distortion constants
fixed: contribution from fixed quartic and/or fixed sextic centrifugal distortion constants. The
values of fixed constants are also displayed
rms deviation: root-mean-square deviation. Defined dimensionless in a weighted least-squares
fit2
: Ray’s asymmetry parameter defined by  = (2B – A – C)/(A – C)
Pseudo-inertial defect: defined by  = Ic – Ia – Ib
Uncertainties: The uncertainties represent one standard deviation
Significant digits: the number of significant digits of each fitted constant is listed on the diagonal
of the correlation matrix
Units: the observed frequencies, the residuals, the distortion corrections, and the rotational
constants are in MHz, the quartic centrifugal distortion constants are in kHz, the sextic
centrifugal distortion constants (if applied) are in Hz, and the principal axis inertial constants and
the inertial defect are in u Å2
10
Table 4S. Microwave Spectrum of the Ground Vibrational State of H2C=CHNC78Se
Watson S-reduction
Total number: 132
Transition
7
7
8
8
9
9
10
10
10
11
11
11
11
11
12
12
13
13
13
13
14
14
14
14
14
14
14
14
20
20
20
20
20
20
21
21
21
21
21
21
22
22
22
22
22
22
23
23
23
23
23
23
3
3
3
3
3
3
1
3
3
1
3
3
5
5
3
3
2
2
3
3
2
2
3
3
4
4
5
5
4
4
5
5
6
6
4
4
5
5
6
6
4
4
5
5
6
6
4
4
5
5
6
6
5
4
6
5
7
6
9
8
7
10
9
8
7
6
10
9
12
11
11
10
13
12
12
11
11
10
10
9
17
16
16
15
15
14
18
17
17
16
16
15
19
18
18
17
17
16
20
19
19
18
18
17
8
8
9
9
10
10
11
11
11
12
12
12
12
12
13
13
14
14
14
14
15
15
15
15
15
15
15
15
21
21
21
21
21
21
22
22
22
22
22
22
23
23
23
23
23
23
24
24
24
24
24
24
3
3
3
3
3
3
1
3
3
1
3
3
5
5
3
3
2
2
3
3
2
2
3
3
4
4
5
5
4
4
5
5
6
6
4
4
5
5
6
6
4
4
5
5
6
6
4
4
5
5
6
6
obs. frequency
6
5
7
6
8
7
10
9
8
11
10
9
8
7
11
10
13
12
12
11
14
13
13
12
12
11
11
10
18
17
17
16
16
15
19
18
18
17
17
16
20
19
19
18
18
17
21
20
20
19
19
18
15902.560
15902.560
17890.250
17890.250
19878.300
19878.300
21958.450
21865.880
21865.880
23954.290
23853.730
23853.730
23846.670
23846.670
25841.320
25841.320
27830.960
27833.170
27829.510
27829.510
29818.820
29821.390
29817.050
29817.050
29813.350
29813.350
29808.030
29808.030
41738.500
41738.500
41730.860
41730.860
41719.760
41719.760
43726.020
43726.020
43717.840
43717.840
43706.600
43706.600
45713.420
45713.420
45704.990
45704.990
45692.940
45692.940
47700.910
47700.910
47691.960
47691.960
47679.260
47679.260
obs.- weight
calc.
-0.139
-0.139
-0.276
-0.276
-0.050
-0.050
0.147
-0.289
-0.289
-0.141
-0.254
-0.255
0.220
0.220
-0.474
-0.475
-0.414
0.187
-0.088
-0.090
-0.403
0.187
-0.347
-0.350
-0.170
-0.170
0.088
0.088
-0.001
-0.001
0.189
0.189
0.040
0.040
0.060
0.060
0.088
0.088
0.316
0.316
0.014
0.014
0.170
0.170
0.105
0.105
0.070
0.070
0.085
0.085
-0.114
-0.114
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
t
-0.6
-0.6
-1.2
-1.2
-0.2
-0.2
9.9
-1.3
-1.3
9.9
-1.1
-1.1
1.0
1.0
-2.1
-2.1
-1.8
0.8
-0.4
-0.4
-1.8
0.8
-2.3
-2.3
-1.1
-1.1
0.6
0.6
-0.0
-0.0
0.8
0.8
0.3
0.3
0.4
0.4
0.6
0.6
2.1
2.1
0.1
0.1
1.1
1.1
0.7
0.7
0.5
0.5
0.6
0.6
-0.8
-0.8
distortion corrections
total
higher
fixed
-2.302
-2.302
-2.612
-2.612
-2.928
-2.928
-0.512
-3.254
-3.254
-0.600
-3.589
-3.589
-11.038
-11.038
-3.933
-3.933
-2.047
-2.047
-4.289
-4.289
-2.257
-2.257
-4.657
-4.657
-8.420
-8.420
-13.947
-13.947
-12.392
-12.392
-20.086
-20.086
-30.965
-30.965
-13.108
-13.108
-21.159
-21.159
-32.545
-32.545
-13.842
-13.842
-22.249
-22.249
-34.140
-34.140
-14.594
-14.594
-23.355
-23.355
-35.750
-35.750
-0.202
-0.202
-0.226
-0.226
-0.249
-0.249
-2.1E-3
-0.271
-0.271
-1.9E-3
-0.293
-0.293
-2.348
-2.348
-0.315
-0.315
-0.059
-0.059
-0.335
-0.335
-0.062
-0.062
-0.355
-0.355
-1.167
-1.167
-2.902
-2.902
-1.554
-1.554
-3.938
-3.938
-8.327
-8.327
-1.612
-1.612
-4.099
-4.099
-8.686
-8.686
-1.667
-1.667
-4.257
-4.257
-9.040
-9.040
-1.720
-1.720
-4.412
-4.412
-9.388
-9.388
-0.202
-0.202
-0.226
-0.226
-0.249
-0.249
-2.1E-3
-0.271
-0.271
-1.9E-3
-0.293
-0.293
-2.348
-2.348
-0.315
-0.315
-0.059
-0.059
-0.335
-0.335
-0.062
-0.062
-0.355
-0.355
-1.167
-1.167
-2.902
-2.902
-1.554
-1.554
-3.938
-3.938
-8.327
-8.327
-1.612
-1.612
-4.099
-4.099
-8.686
-8.686
-1.667
-1.667
-4.257
-4.257
-9.040
-9.040
-1.720
-1.720
-4.412
-4.412
-9.388
-9.388
11
24
24
24
24
25
25
25
25
25
25
25
25
26
26
26
26
26
26
26
26
27
27
27
27
27
27
28
28
28
28
28
28
28
28
29
29
29
29
29
29
29
29
30
30
30
30
30
30
31
31
32
32
32
32
32
32
33
33
33
33
33
33
33
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
6
6
5
5
4
4
5
5
6
6
3
3
4
4
5
5
6
20
19
19
18
23
22
22
21
21
20
20
19
24
23
23
22
22
21
21
20
24
23
23
22
22
21
26
25
25
24
24
23
23
22
27
26
26
25
25
24
24
23
27
26
26
25
25
24
27
26
29
28
28
27
27
26
31
30
30
29
29
28
28
25
25
25
25
26
26
26
26
26
26
26
26
27
27
27
27
27
27
27
27
28
28
28
28
28
28
29
29
29
29
29
29
29
29
30
30
30
30
30
30
30
30
31
31
31
31
31
31
32
32
33
33
33
33
33
33
34
34
34
34
34
34
34
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
6
6
5
5
4
4
5
5
6
6
3
3
4
4
5
5
6
21
20
20
19
24
23
23
22
22
21
21
20
25
24
24
23
23
22
22
21
25
24
24
23
23
22
27
26
26
25
25
24
24
23
28
27
27
26
26
25
25
24
28
27
27
26
26
25
28
27
30
29
29
28
28
27
32
31
31
30
30
29
29
49679.070
49679.070
49666.060
49666.060
51682.680
51682.680
51675.520
51675.520
51666.080
51666.080
51652.330
51652.330
53670.340
53670.340
53662.940
53662.940
53652.940
53652.940
53638.600
53638.600
55650.390
55650.390
55640.160
55640.160
55625.390
55625.390
57645.700
57645.700
57637.850
57637.850
57627.100
57627.100
57611.780
57611.780
59633.520
59633.520
59625.230
59625.230
59614.020
59614.020
59598.220
59598.220
61612.430
61612.430
61600.860
61600.860
61584.540
61584.540
63587.940
63587.940
65587.050
65587.050
65574.700
65574.700
65557.480
65557.480
67583.760
67583.760
67574.350
67574.350
67561.270
67561.270
67543.620
0.155
0.155
0.161
0.161
0.002
-0.045
-0.145
-0.145
0.139
0.139
-0.079
-0.079
-0.033
-0.090
-0.116
-0.116
-0.011
-0.011
-0.305
-0.305
-0.042
-0.042
0.215
0.215
0.004
0.004
-0.027
-0.109
0.058
0.058
0.178
0.178
-0.070
-0.070
0.134
0.038
0.094
0.094
0.137
0.137
-0.079
-0.079
-0.032
-0.033
0.035
0.035
-0.190
-0.190
0.191
0.191
-0.013
-0.013
0.046
0.046
-0.059
-0.059
-0.123
-0.304
0.014
0.014
-0.270
-0.270
-0.296
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
1.0
1.0
1.1
1.1
0.0
-0.3
-1.0
-1.0
0.9
0.9
-0.5
-0.5
-0.2
-0.6
-0.8
-0.8
-0.1
-0.1
-2.0
-2.0
-0.3
-0.3
1.4
1.4
0.0
0.0
-0.2
-0.7
0.4
0.4
1.2
1.2
-0.5
-0.5
0.9
0.3
0.6
0.6
0.9
0.9
-0.3
-0.3
-0.2
-0.2
0.2
0.2
-0.8
-0.8
1.2
1.2
-0.1
-0.1
0.3
0.3
-0.4
-0.4
-0.9
-2.1
0.1
0.1
-1.2
-1.2
-2.0
-24.480
-24.480
-37.376
-37.376
-9.725
-9.725
-16.157
-16.157
-25.623
-25.623
-39.018
-39.018
-10.301
-10.301
-16.969
-16.969
-26.785
-26.785
-40.679
-40.679
-17.803
-17.803
-27.967
-27.967
-42.357
-42.357
-11.522
-11.522
-18.659
-18.659
-29.170
-29.170
-44.053
-44.053
-12.169
-12.168
-19.539
-19.539
-30.394
-30.394
-45.770
-45.770
-20.442
-20.442
-31.640
-31.640
-47.506
-47.506
-32.910
-32.910
-22.324
-22.324
-34.203
-34.203
-51.041
-51.041
-15.018
-15.018
-23.304
-23.304
-35.521
-35.521
-52.841
-4.562
-4.562
-9.731
-9.731
-0.499
-0.499
-1.817
-1.817
-4.708
-4.708
-10.068
-10.068
-0.504
-0.504
-1.862
-1.862
-4.850
-4.850
-10.398
-10.398
-1.904
-1.904
-4.987
-4.987
-10.723
-10.723
-0.509
-0.509
-1.943
-1.943
-5.120
-5.120
-11.040
-11.040
-0.509
-0.509
-1.979
-1.979
-5.248
-5.248
-11.351
-11.351
-2.012
-2.012
-5.371
-5.371
-11.655
-11.655
-5.489
-5.489
-2.067
-2.067
-5.601
-5.601
-12.240
-12.240
-0.491
-0.491
-2.090
-2.090
-5.709
-5.709
-12.521
-4.562
-4.562
-9.731
-9.731
-0.499
-0.499
-1.817
-1.817
-4.708
-4.708
-10.068
-10.068
-0.504
-0.504
-1.862
-1.862
-4.850
-4.850
-10.398
-10.398
-1.904
-1.904
-4.987
-4.987
-10.723
-10.723
-0.509
-0.509
-1.943
-1.943
-5.120
-5.120
-11.040
-11.040
-0.509
-0.509
-1.979
-1.979
-5.248
-5.248
-11.351
-11.351
-2.012
-2.012
-5.371
-5.371
-11.655
-11.655
-5.489
-5.489
-2.067
-2.067
-5.601
-5.601
-12.240
-12.240
-0.491
-0.491
-2.090
-2.090
-5.709
-5.709
-12.521
12
33
34
34
34
34
34
34
35
35
35
35
37
37
37
37
37
37
6
4
4
5
5
6
6
5
5
6
6
4
4
5
5
6
6
27
31
30
30
29
29
28
31
30
30
29
34
33
33
32
32
31
34
35
35
35
35
35
35
36
36
36
36
38
38
38
38
38
38
6
4
4
5
5
6
6
5
5
6
6
4
4
5
5
6
6
28
32
31
31
30
30
29
32
31
31
30
35
34
34
33
33
32
rms deviation:
67543.620
69561.650
69561.650
69548.590
69548.590
69530.280
69530.280
71535.030
71535.030
71516.410
71516.410
75523.410
75523.410
75509.160
75509.160
75489.040
75489.040
-0.296
0.061
0.060
0.185
0.185
0.006
0.006
-0.220
-0.220
-0.201
-0.201
0.182
0.180
0.285
0.285
-0.185
-0.185
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
-2.0
0.4
0.4
1.2
1.2
0.0
0.0
-1.5
-1.5
-1.4
-1.4
1.3
1.3
2.0
2.0
-1.3
-1.3
-52.841
-24.311
-24.311
-36.863
-36.863
-54.664
-54.664
-38.232
-38.232
-56.511
-56.511
-27.504
-27.504
-41.050
-41.050
-60.276
-60.276
-12.521
-2.109
-2.109
-5.810
-5.810
-12.793
-12.793
-5.906
-5.906
-13.058
-13.058
-2.144
-2.144
-6.080
-6.080
-13.561
-13.561
1.5503
Rotational constants (MHz) and kappa:
5.74E4
1002.2133
+fixed
0.014
985.9066
0.015
-0.9994219
0.0000010
Inertial constants and defect (uÅ**2):
8.804514
504.26301
+fixed
0.0073
512.6034
0.0077
-0.46
0.01
0
fixed
0
fixed
0
fixed
0
fixed
Quartic distortion constants:
0.037717
14.049
+0.00042
0.029
0
fixed
Sextic and higher distortion constants:
0
0.2745
-159.7
+fixed
fixed
fixed
0
fixed
+-
-12.521
-2.109
-2.109
-5.810
-5.810
-12.793
-12.793
-5.906
-5.906
-13.058
-13.058
-2.144
-2.144
-6.080
-6.080
-13.561
-13.561
0
fixed
Significant Digits and Correlation Matrix:
8
-0.991
7
0.029
0.064
5
-0.129
0.204
-0.141
5
13
Table 5S. Microwave Spectrum of the Ground Vibrational State of H2C=CHNC80Se
Watson S-reduction
Total number: 227
Transition
5
5
6
6
7
7
8
8
8
8
9
9
9
9
9
9
9
9
9
9
10
10
10
10
10
10
10
10
11
11
11
11
11
11
11
11
11
11
12
12
12
12
12
12
12
12
13
13
13
13
13
13
1
1
1
1
1
1
1
1
5
5
1
1
3
3
4
4
5
5
6
6
1
1
3
3
4
4
5
5
1
1
3
3
4
4
5
5
6
6
1
1
3
3
4
4
5
5
1
2
2
3
3
4
5
4
6
5
7
6
8
7
4
3
9
8
7
6
6
5
5
4
4
3
10
9
8
7
7
6
6
5
11
10
9
8
8
7
7
6
6
5
12
11
10
9
9
8
8
7
13
12
11
11
10
10
6
6
7
7
8
8
9
9
9
9
10
10
10
10
10
10
10
10
10
10
11
11
11
11
11
11
11
11
12
12
12
12
12
12
12
12
12
12
13
13
13
13
13
13
13
13
14
14
14
14
14
14
1
1
1
1
1
1
1
1
5
5
1
1
3
3
4
4
5
5
6
6
1
1
3
3
4
4
5
5
1
1
3
3
4
4
5
5
6
6
1
1
3
3
4
4
5
5
1
2
2
3
3
4
obs. frequency
6
5
7
6
8
7
9
8
5
4
10
9
8
7
7
6
6
5
5
4
11
10
9
8
8
7
7
6
12
11
10
9
9
8
8
7
7
6
13
12
11
10
10
9
9
8
14
13
12
12
11
11
11783.250
11878.960
13747.590
13859.430
15711.410
15839.200
17675.420
17818.770
17739.560
17739.560
19639.350
19798.310
19716.330
19716.330
19714.010
19714.010
19710.580
19710.580
19705.480
19705.480
21603.360
21778.740
21688.320
21688.320
21685.560
21685.560
21681.610
21681.610
23567.150
23758.190
23659.830
23659.830
23656.760
23656.760
23652.290
23652.290
23646.110
23646.110
25530.920
25737.940
25631.610
25631.610
25628.150
25628.150
25623.380
25623.380
27494.320
27604.430
27606.900
27603.100
27603.100
27599.580
obs.- weight
calc.
-0.424
-0.175
-0.003
0.465
-0.090
0.418
0.026
0.184
0.205
0.205
0.078
-0.064
-0.242
-0.243
-0.040
-0.040
0.204
0.204
0.289
0.289
0.227
0.595
0.106
0.105
0.126
0.126
0.219
0.219
0.175
0.293
-0.021
-0.022
-0.051
-0.051
-0.109
-0.109
-0.070
-0.070
0.124
0.312
0.127
0.126
-0.032
-0.032
-0.021
-0.021
-0.275
-0.447
0.484
-0.010
-0.012
0.034
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.15
0.10
0.10
0.10
t
-1.6
-0.7
-0.0
1.8
-0.3
1.6
0.1
0.7
1.1
1.1
0.3
-0.3
-1.3
-1.3
-0.2
-0.2
1.1
1.1
1.6
1.6
1.4
5.3
0.6
0.6
0.7
0.7
1.2
1.2
0.7
1.3
-0.1
-0.1
-0.3
-0.3
-0.6
-0.6
-0.3
-0.3
0.8
1.5
0.5
0.5
-0.2
-0.2
-0.1
-0.1
-1.1
-1.7
1.9
-0.1
-0.1
0.2
distortion corrections
total
higher
fixed
-0.200
-0.200
-0.246
-0.246
-0.299
-0.299
-0.359
-0.359
-8.114
-8.114
-0.427
-0.427
-2.888
-2.888
-5.378
-5.378
-9.039
-9.039
-14.216
-14.216
-0.503
-0.503
-3.209
-3.209
-5.946
-5.946
-9.970
-9.970
-0.590
-0.590
-3.539
-3.539
-6.522
-6.522
-10.910
-10.910
-17.116
-17.116
-0.687
-0.687
-3.879
-3.879
-7.108
-7.108
-11.858
-11.858
-0.795
-2.016
-2.016
-4.229
-4.229
-7.704
-1.7E-3
-1.7E-3
-1.9E-3
-1.9E-3
-2.0E-3
-2.0E-3
-2.1E-3
-2.1E-3
-1.777
-1.777
-2.1E-3
-2.1E-3
-0.249
-0.249
-0.800
-0.800
-1.970
-1.970
-4.101
-4.101
-2.1E-3
-2.1E-3
-0.272
-0.272
-0.876
-0.876
-2.160
-2.160
-1.9E-3
-1.9E-3
-0.293
-0.293
-0.951
-0.951
-2.349
-2.349
-4.901
-4.901
-1.7E-3
-1.7E-3
-0.315
-0.315
-1.025
-1.025
-2.536
-2.536
-1.5E-3
-0.060
-0.060
-0.335
-0.335
-1.097
14
13
13
13
14
14
14
14
14
14
14
14
14
14
14
15
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
19
19
19
19
19
19
19
19
20
20
20
20
20
4
5
5
1
2
2
3
3
4
4
5
5
6
6
1
3
3
4
4
5
5
6
6
1
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
2
2
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
9
9
8
14
13
12
12
11
11
10
10
9
9
8
15
13
12
12
11
11
10
10
9
16
14
13
13
12
12
11
11
10
15
14
14
13
13
12
12
11
17
16
16
15
15
14
14
13
13
12
17
16
16
15
15
14
14
13
18
17
17
16
16
14
14
14
15
15
15
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
19
19
19
19
19
19
19
19
19
19
20
20
20
20
20
20
20
20
21
21
21
21
21
4
5
5
1
2
2
3
3
4
4
5
5
6
6
1
3
3
4
4
5
5
6
6
1
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
2
2
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
10
10
9
15
14
13
13
12
12
11
11
10
10
9
16
14
13
13
12
12
11
11
10
17
15
14
14
13
13
12
12
11
16
15
15
14
14
13
13
12
18
17
17
16
16
15
15
14
14
13
18
17
17
16
16
15
15
14
19
18
18
17
17
27599.580
27594.210
27594.210
29458.510
29576.120
29578.780
29574.660
29574.660
29570.800
29570.800
29565.420
29565.420
29557.570
29557.570
31422.270
31546.360
31546.360
31542.160
31542.160
31536.380
31536.380
31528.010
31528.010
33386.200
33517.890
33517.890
33513.460
33513.460
33507.200
33507.200
33498.700
33498.700
35489.500
35489.500
35484.780
35484.780
35478.210
35478.210
35469.100
35469.100
37462.590
37467.000
37461.060
37461.060
37456.050
37456.050
37449.200
37449.200
37439.160
37439.160
39432.680
39432.680
39427.540
39427.540
39420.250
39420.250
39409.840
39409.840
41404.390
41404.390
41398.700
41398.700
41391.140
0.034
-0.185
-0.185
0.140
-0.431
0.336
-0.071
-0.074
-0.102
-0.102
0.039
0.039
-0.043
-0.043
0.151
0.014
0.011
-0.089
-0.089
0.021
0.021
-0.065
-0.065
0.360
-0.064
-0.069
-0.128
-0.128
-0.127
-0.127
0.172
0.172
-0.055
-0.062
-0.137
-0.137
-0.075
-0.075
0.128
0.128
-0.428
0.128
-0.088
-0.097
-0.186
-0.186
-0.033
-0.033
-0.245
-0.245
-0.054
-0.066
-0.004
-0.004
0.081
0.081
0.012
0.012
0.079
0.064
-0.141
-0.141
0.046
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.2
-1.0
-1.0
1.1
-1.6
1.4
-0.4
-0.4
-0.6
-0.6
0.2
0.2
-0.2
-0.2
1.3
0.1
0.1
-0.5
-0.5
0.1
0.1
-0.4
-0.4
3.8
-0.4
-0.4
-0.7
-0.7
-0.7
-0.7
1.0
1.0
-0.3
-0.3
-0.8
-0.8
-0.4
-0.4
0.7
0.7
-3.5
9.9
-0.5
-0.5
-1.0
-1.0
-0.2
-0.2
-1.4
-1.4
-0.3
-0.4
-0.0
-0.0
0.3
0.3
0.1
0.1
0.4
0.4
-0.8
-0.8
0.3
-7.704
-12.816
-12.816
-0.916
-2.222
-2.222
-4.591
-4.591
-8.311
-8.311
-13.784
-13.784
-21.527
-21.527
-1.049
-4.966
-4.966
-8.930
-8.930
-14.762
-14.762
-23.016
-23.016
-1.197
-5.354
-5.354
-9.561
-9.561
-15.753
-15.753
-24.515
-24.515
-5.756
-5.756
-10.206
-10.206
-16.755
-16.755
-26.025
-26.025
-3.186
-3.185
-6.172
-6.172
-10.864
-10.864
-17.771
-17.771
-27.547
-27.547
-6.605
-6.605
-11.538
-11.538
-18.800
-18.800
-29.082
-29.082
-7.054
-7.054
-12.227
-12.227
-19.844
-1.097
-2.720
-2.720
-1.1E-3
-0.062
-0.062
-0.355
-0.355
-1.168
-1.168
-2.903
-2.903
-6.078
-6.078
-6.2E-4
-0.374
-0.374
-1.237
-1.237
-3.083
-3.083
-6.464
-6.464
-4.2E-5
-0.391
-0.391
-1.304
-1.304
-3.260
-3.260
-6.845
-6.845
-0.408
-0.408
-1.370
-1.370
-3.434
-3.434
-7.223
-7.223
-0.067
-0.067
-0.424
-0.424
-1.434
-1.434
-3.606
-3.606
-7.597
-7.597
-0.439
-0.439
-1.495
-1.495
-3.774
-3.774
-7.966
-7.966
-0.452
-0.452
-1.555
-1.555
-3.939
15
20
20
20
21
21
21
21
21
21
21
21
22
22
22
22
22
22
22
22
23
23
23
23
23
23
23
23
24
24
24
24
24
24
24
24
25
25
25
25
25
25
25
25
26
26
26
26
26
26
26
26
27
27
27
27
27
27
27
27
28
28
28
28
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
15
15
14
19
18
18
17
17
16
16
15
20
19
19
18
18
17
17
16
21
20
20
19
19
18
18
17
22
21
21
20
20
19
19
18
23
22
22
21
21
20
20
19
24
23
23
22
22
21
21
20
25
24
24
23
23
22
22
21
25
24
24
23
21
21
21
22
22
22
22
22
22
22
22
23
23
23
23
23
23
23
23
24
24
24
24
24
24
24
24
25
25
25
25
25
25
25
25
26
26
26
26
26
26
26
26
27
27
27
27
27
27
27
27
28
28
28
28
28
28
28
28
29
29
29
29
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
16
16
15
20
19
19
18
18
17
17
16
21
20
20
19
19
18
18
17
22
21
21
20
20
19
19
18
23
22
22
21
21
20
20
19
24
23
23
22
22
21
21
20
25
24
24
23
23
22
22
21
26
25
25
24
24
23
23
22
26
25
25
24
41391.140
41380.190
41380.190
43375.780
43375.780
43370.090
43370.090
43362.200
43362.200
43350.730
43350.730
45347.370
45347.370
45341.340
45341.340
45333.060
45333.060
45321.110
45321.110
47319.260
47319.260
47312.560
47312.560
47303.850
47303.850
47291.400
47291.400
49290.680
49290.680
49283.840
49283.840
49274.830
49274.830
49261.800
49261.800
51262.160
51262.160
51255.090
51255.090
51245.610
51245.610
51232.140
51232.140
53233.560
53233.560
53226.240
53226.240
53216.560
53216.560
53202.220
53202.220
55205.040
55205.040
55197.490
55197.490
55187.190
55187.190
55172.770
55172.770
57168.640
57168.640
57158.060
57158.060
0.046
-0.050
-0.050
-0.099
-0.118
-0.037
-0.037
0.193
0.193
0.089
0.089
-0.068
-0.092
-0.061
-0.061
0.153
0.153
0.081
0.081
0.273
0.243
-0.101
-0.101
0.056
0.056
-0.004
-0.004
0.154
0.117
-0.068
-0.068
0.164
0.164
0.034
0.034
0.105
0.061
-0.052
-0.052
0.086
0.086
0.025
0.025
-0.012
-0.065
-0.121
-0.121
0.193
0.193
-0.229
-0.229
-0.037
-0.101
-0.074
-0.074
-0.004
-0.004
0.002
0.002
-0.113
-0.113
0.055
0.055
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.3
-0.3
-0.3
-0.6
-0.7
-0.2
-0.2
1.1
1.1
0.5
0.5
-0.4
-0.5
-0.3
-0.3
0.9
0.9
0.5
0.5
1.0
0.9
-0.6
-0.6
0.3
0.3
-0.0
-0.0
0.9
0.7
-0.4
-0.4
0.9
0.9
0.2
0.2
0.6
0.3
-0.3
-0.3
0.5
0.5
0.1
0.1
-0.1
-0.4
-0.7
-0.7
1.1
1.1
-1.3
-1.3
-0.2
-0.6
-0.4
-0.4
-0.0
-0.0
0.0
0.0
-0.6
-0.6
0.3
0.3
-19.844
-30.629
-30.629
-7.520
-7.520
-12.932
-12.932
-20.902
-20.902
-32.190
-32.190
-8.005
-8.005
-13.655
-13.655
-21.977
-21.977
-33.765
-33.765
-8.509
-8.509
-14.396
-14.396
-23.069
-23.069
-35.356
-35.356
-9.032
-9.032
-15.155
-15.155
-24.177
-24.177
-36.962
-36.962
-9.577
-9.577
-15.934
-15.934
-25.304
-25.304
-38.584
-38.584
-10.143
-10.143
-16.733
-16.733
-26.450
-26.450
-40.223
-40.223
-10.731
-10.731
-17.554
-17.554
-27.615
-27.615
-41.879
-41.879
-18.396
-18.396
-28.800
-28.800
-3.939
-8.330
-8.330
-0.464
-0.464
-1.612
-1.612
-4.101
-4.101
-8.689
-8.689
-0.475
-0.475
-1.667
-1.667
-4.259
-4.259
-9.043
-9.043
-0.484
-0.484
-1.720
-1.720
-4.413
-4.413
-9.392
-9.392
-0.493
-0.493
-1.770
-1.770
-4.563
-4.563
-9.735
-9.735
-0.499
-0.499
-1.818
-1.818
-4.710
-4.710
-10.071
-10.071
-0.504
-0.504
-1.863
-1.863
-4.851
-4.851
-10.402
-10.402
-0.508
-0.508
-1.905
-1.905
-4.989
-4.989
-10.727
-10.727
-1.944
-1.944
-5.122
-5.122
16
29
29
29
29
29
29
29
29
31
31
31
31
31
31
32
32
32
32
32
32
33
33
33
33
33
33
33
33
34
34
34
34
34
34
35
35
35
35
35
35
35
35
36
36
36
36
38
38
38
38
3
3
4
4
5
5
6
6
4
4
5
5
6
6
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
5
5
6
6
27
26
26
25
25
24
24
23
28
27
27
26
26
25
29
28
28
27
27
26
31
30
30
29
29
28
28
27
31
30
30
29
29
28
33
32
32
31
31
30
30
29
33
32
32
31
34
33
33
32
30
30
30
30
30
30
30
30
32
32
32
32
32
32
33
33
33
33
33
33
34
34
34
34
34
34
34
34
35
35
35
35
35
35
36
36
36
36
36
36
36
36
37
37
37
37
39
39
39
39
3
3
4
4
5
5
6
6
4
4
5
5
6
6
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
6
6
3
3
4
4
5
5
6
6
4
4
5
5
5
5
6
6
rms deviation:
28
27
27
26
26
25
25
24
29
28
28
27
27
26
30
29
29
28
28
27
32
31
31
30
30
29
29
28
32
31
31
30
30
29
34
33
33
32
32
31
31
30
34
33
33
32
35
34
34
33
59148.090
59148.090
59139.930
59139.930
59128.820
59128.820
59113.340
59113.340
63082.200
63082.200
63070.420
63070.420
63053.800
63053.800
65053.220
65053.220
65041.100
65041.100
65024.140
65024.140
67033.820
67033.820
67024.390
67024.390
67011.800
67011.800
66994.220
66994.220
68995.440
68995.440
68982.490
68982.490
68964.490
68964.490
70976.740
70976.740
70966.630
70966.630
70953.370
70953.370
70934.470
70934.470
72937.530
72937.530
72924.020
72924.020
76865.240
76865.240
76845.190
76845.190
0.039
-0.051
0.005
0.005
0.021
0.021
-0.019
-0.019
-0.018
-0.019
0.085
0.085
-0.083
-0.083
-0.119
-0.119
0.025
0.025
0.021
0.021
-0.017
-0.186
-0.051
-0.051
0.005
0.005
-0.117
-0.117
-0.084
-0.084
-0.006
-0.006
-0.046
-0.046
0.100
-0.126
0.043
0.042
0.193
0.193
-0.245
-0.245
-0.101
-0.102
0.183
0.183
0.149
0.149
0.058
0.058
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.2
-0.3
0.0
0.0
0.1
0.1
-0.1
-0.1
-0.1
-0.1
0.5
0.5
-0.5
-0.5
-0.7
-0.7
0.1
0.1
0.1
0.1
-0.1
-0.8
-0.2
-0.2
0.0
0.0
-0.7
-0.7
-0.5
-0.5
-0.0
-0.0
-0.3
-0.3
0.9
-1.6
0.3
0.2
1.1
1.1
-1.6
-1.6
-0.6
-0.6
1.1
1.1
0.9
0.9
0.2
0.2
-11.977
-11.977
-19.261
-19.261
-30.006
-30.006
-45.248
-45.248
-21.062
-21.062
-32.485
-32.485
-48.694
-48.694
-22.000
-22.000
-33.758
-33.758
-50.449
-50.449
-14.775
-14.775
-22.964
-22.964
-35.056
-35.056
-52.224
-52.224
-23.954
-23.954
-36.377
-36.377
-54.022
-54.022
-16.340
-16.340
-24.971
-24.971
-37.725
-37.725
-55.842
-55.842
-26.017
-26.017
-39.098
-39.098
-41.925
-41.925
-61.447
-61.447
-0.510
-0.510
-1.979
-1.979
-5.250
-5.250
-11.355
-11.355
-2.042
-2.042
-5.491
-5.491
-11.955
-11.955
-2.068
-2.068
-5.603
-5.603
-12.244
-12.244
-0.492
-0.492
-2.090
-2.090
-5.711
-5.711
-12.525
-12.525
-2.110
-2.110
-5.812
-5.812
-12.798
-12.798
-0.471
-0.471
-2.125
-2.125
-5.908
-5.908
-13.063
-13.063
-2.136
-2.136
-5.998
-5.998
-6.160
-6.160
-13.804
-13.804
1.3471
Rotational constants (MHz) and kappa:
5.74E4
993.9244
+0.20E4
0.0042
978.0141
0.0034
-0.999436
0.000020
Inertial constants and defect (uÅ**2):
8.80
508.4683
+0.30
0.0021
516.7401
0.0018
-0.53
0.30
17
Quartic distortion constants:
0.036971
13.843
+0.00097
0.11
0
fixed
Sextic and higher distortion constants:
0
0.2745
-159.7
+fixed
0.033
2.5
0
fixed
+-
0
fixed
0
fixed
0
fixed
0
fixed
0
fixed
Significant Digits and Correlation Matrix:
3
0.392
7
-0.307
-0.813
7
-0.703
-0.104
0.264
5
0.355
0.540
-0.092
-0.262
5
-0.525
-0.009
0.222
0.927
-0.121
4
0.379
0.418
-0.129
-0.511
0.913
-0.450
4
18
Table 6S. Microwave Spectrum of First Excited of the Lowest Bending Vibration of
H2C=CHNC78Se
Watson S-reduction
Total number of transitions: 100
Transition
5
5
6
6
7
7
8
8
11
11
12
12
12
12
12
12
13
13
13
13
13
13
13
14
14
14
14
14
14
14
15
15
15
15
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
2
2
2
2
3
3
3
3
3
3
3
3
4
4
5
5
2
3
3
4
4
5
5
2
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
3
5
4
5
4
6
5
9
8
10
9
9
8
8
7
12
11
10
10
9
9
8
13
12
11
11
10
10
9
13
12
12
11
11
10
14
13
13
12
12
11
15
14
14
13
13
12
16
15
15
6
6
7
7
8
8
9
9
12
12
13
13
13
13
13
13
14
14
14
14
14
14
14
15
15
15
15
15
15
15
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
19
19
19
2
2
2
2
3
3
3
3
3
3
3
3
4
4
5
5
2
3
3
4
4
5
5
2
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
obs. frequency
5
4
6
5
6
5
7
6
10
9
11
10
10
9
9
8
13
12
11
11
10
10
9
14
13
12
12
11
11
10
14
13
13
12
12
11
15
14
14
13
13
12
16
15
15
14
14
13
17
16
16
11967.920
11967.920
13962.830
13962.830
15957.100
15957.100
17952.020
17952.020
23935.590
23935.590
25930.450
25930.450
25928.700
25928.700
25924.460
25924.460
27924.610
27925.150
27925.150
27922.750
27922.750
27918.800
27918.800
29919.120
29919.460
29919.460
29917.220
29917.220
29913.000
29913.000
31914.030
31914.030
31911.500
31911.500
31907.110
31907.110
33908.400
33908.400
33906.070
33906.070
33901.140
33901.140
35903.000
35903.000
35900.340
35900.340
35895.200
35895.200
37897.670
37897.670
37894.460
obs.- weight
calc.
-0.023
-0.151
0.249
0.044
0.151
0.151
0.460
0.460
0.212
0.211
0.473
0.471
0.439
0.439
-0.242
-0.242
-0.107
0.578
0.575
0.044
0.044
-0.062
-0.062
-0.126
0.296
0.293
0.076
0.076
-0.011
-0.011
0.279
0.274
-0.073
-0.073
-0.039
-0.039
0.066
0.060
0.077
0.077
-0.135
-0.135
0.089
0.080
-0.063
-0.063
-0.187
-0.187
0.187
0.176
-0.343
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.10
0.10
0.20
0.15
0.15
0.15
0.15
0.20
0.20
0.20
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.20
0.20
0.10
0.10
0.10
0.10
0.10
t
-0.1
-0.6
0.9
0.2
0.6
0.6
1.7
1.7
0.8
0.8
1.7
1.7
1.6
1.6
-1.4
-1.4
-0.3
2.1
2.1
0.2
0.2
-0.2
-0.2
-0.4
1.7
1.6
0.4
0.4
-0.1
-0.1
1.6
1.5
-0.4
-0.4
-0.2
-0.2
0.4
0.3
0.3
0.3
-0.8
-0.8
0.5
0.4
-0.2
-0.2
-1.1
-1.1
1.0
1.0
-1.9
distortion corrections
total
higher
fixed
-0.068
-0.068
-0.089
-0.089
-0.465
-0.465
-0.542
-0.542
-0.815
-0.815
-0.923
-0.923
-2.562
-2.562
-6.087
-6.087
-0.413
-1.041
-1.041
-2.810
-2.810
-6.613
-6.613
-0.492
-1.169
-1.169
-3.070
-3.070
-7.152
-7.152
-1.308
-1.308
-3.342
-3.342
-7.704
-7.704
-1.459
-1.459
-3.628
-3.628
-8.271
-8.271
-1.622
-1.622
-3.927
-3.927
-8.853
-8.853
-1.799
-1.799
-4.240
-0.074
-0.074
-0.087
-0.087
-0.499
-0.499
-0.564
-0.564
-0.765
-0.765
-0.834
-0.834
-2.585
-2.585
-6.255
-6.255
-0.190
-0.904
-0.904
-2.795
-2.795
-6.754
-6.754
-0.206
-0.976
-0.976
-3.007
-3.007
-7.256
-7.256
-1.049
-1.049
-3.222
-3.222
-7.762
-7.762
-1.124
-1.124
-3.440
-3.440
-8.273
-8.273
-1.200
-1.200
-3.661
-3.661
-8.788
-8.788
-1.278
-1.278
-3.885
-0.068
-0.068
-0.089
-0.089
-0.465
-0.465
-0.542
-0.542
-0.815
-0.815
-0.923
-0.923
-2.562
-2.562
-6.087
-6.087
-0.413
-1.041
-1.041
-2.810
-2.810
-6.613
-6.613
-0.492
-1.169
-1.169
-3.070
-3.070
-7.152
-7.152
-1.308
-1.308
-3.342
-3.342
-7.704
-7.704
-1.459
-1.459
-3.628
-3.628
-8.271
-8.271
-1.622
-1.622
-3.927
-3.927
-8.853
-8.853
-1.799
-1.799
-4.240
19
18
19
19
20
20
20
20
21
21
22
22
22
22
23
23
23
23
24
24
24
24
25
25
25
25
26
26
26
26
26
26
28
28
29
29
29
29
29
29
30
30
30
30
31
31
31
31
32
32
4
4
4
3
3
4
4
3
3
3
3
4
4
3
3
4
4
3
3
4
4
3
3
4
4
3
3
4
4
5
5
4
4
3
3
4
4
5
5
3
3
4
4
3
3
4
4
3
3
14
16
15
18
17
17
16
19
18
20
19
19
18
21
20
20
19
22
21
21
20
23
22
22
21
24
23
23
22
22
21
25
24
27
26
26
25
25
24
28
27
27
26
29
28
28
27
30
29
19
20
20
21
21
21
21
22
22
23
23
23
23
24
24
24
24
25
25
25
25
26
26
26
26
27
27
27
27
27
27
29
29
30
30
30
30
30
30
31
31
31
31
32
32
32
32
33
33
4
4
4
3
3
4
4
3
3
3
3
4
4
3
3
4
4
3
3
4
4
3
3
4
4
3
3
4
4
5
5
4
4
3
3
4
4
5
5
3
3
4
4
3
3
4
4
3
3
rms deviation:
15
17
16
19
18
18
17
20
19
21
20
20
19
22
21
21
20
23
22
22
21
24
23
23
22
25
24
24
23
23
22
26
25
28
27
27
26
26
25
29
28
28
27
30
29
29
28
31
30
37894.460
39889.020
39889.020
41886.770
41886.770
41883.400
41883.400
43881.050
43881.050
45876.060
45876.060
45872.220
45872.220
47870.430
47870.430
47866.710
47866.710
49865.060
49865.060
49860.900
49860.900
51859.420
51859.420
51855.180
51855.180
53854.230
53854.230
53849.470
53849.470
53841.540
53841.540
57837.890
57837.890
59837.290
59837.290
59832.130
59832.130
59823.190
59823.190
61831.730
61831.730
61826.440
61826.440
63826.450
63826.450
63820.700
63820.700
65820.550
65820.550
-0.343
-0.172
-0.172
0.160
0.141
-0.170
-0.170
-0.114
-0.138
0.348
0.319
-0.068
-0.068
0.178
0.141
0.082
0.082
0.275
0.230
-0.054
-0.054
0.110
0.055
-0.086
-0.086
0.403
0.336
-0.093
-0.093
-0.154
-0.154
-0.220
-0.221
-0.036
-0.149
-0.229
-0.230
-0.263
-0.263
-0.077
-0.210
-0.151
-0.152
0.172
0.017
-0.105
-0.106
-0.188
-0.370
0.10
0.15
0.15
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
-1.9
-0.6
-0.6
0.6
0.5
-0.6
-0.6
-0.6
-0.8
2.0
1.8
-0.4
-0.4
1.0
0.8
0.5
0.5
1.6
1.3
-0.3
-0.3
0.6
0.3
-0.5
-0.5
2.3
2.0
-0.5
-0.5
-0.9
-0.9
-0.8
-0.8
-0.1
-0.6
-0.9
-0.9
-1.0
-1.0
-0.3
-0.8
-0.9
-0.9
1.2
0.1
-0.6
-0.6
-1.4
-3.1
-4.240
-4.570
-4.570
-2.195
-2.195
-4.915
-4.915
-2.416
-2.416
-2.654
-2.654
-5.658
-5.658
-2.908
-2.908
-6.058
-6.058
-3.180
-3.180
-6.477
-6.477
-3.471
-3.471
-6.916
-6.916
-3.780
-3.780
-7.376
-7.376
-14.945
-14.945
-8.364
-8.364
-4.832
-4.832
-8.893
-8.893
-17.387
-17.387
-5.226
-5.226
-9.447
-9.447
-5.643
-5.643
-10.026
-10.026
-6.084
-6.084
-3.885
-4.112
-4.112
-1.440
-1.440
-4.343
-4.343
-1.525
-1.525
-1.611
-1.611
-4.815
-4.815
-1.699
-1.699
-5.057
-5.057
-1.790
-1.790
-5.304
-5.304
-1.884
-1.884
-5.555
-5.555
-1.979
-1.979
-5.810
-5.810
-13.680
-13.680
-6.335
-6.335
-2.284
-2.283
-6.605
-6.605
-15.434
-15.434
-2.391
-2.391
-6.880
-6.880
-2.501
-2.501
-7.161
-7.161
-2.614
-2.614
-4.240
-4.570
-4.570
-2.195
-2.195
-4.915
-4.915
-2.416
-2.416
-2.654
-2.654
-5.658
-5.658
-2.908
-2.908
-6.058
-6.058
-3.180
-3.180
-6.477
-6.477
-3.471
-3.471
-6.916
-6.916
-3.780
-3.780
-7.376
-7.376
-14.945
-14.945
-8.364
-8.364
-4.832
-4.832
-8.893
-8.893
-17.387
-17.387
-5.226
-5.226
-9.447
-9.447
-5.643
-5.643
-10.026
-10.026
-6.084
-6.084
1.8152
Rotational constants (MHz) and kappa:
4.69E4
1004.823
+fixed
0.16
989.849
0.16
-0.999348
0.000014
Inertial constants and defect (uÅ**2):
10.77567
502.9536
+fixed
0.079
510.562
0.082
-3.2
0.2
20
Quartic distortion constants:
0.0267
-0.62
+fixed
fixed
0
fixed
Sextic and higher distortion constants:
0
-0.455
-378.8
+fixed
fixed
fixed
0
fixed
+-
0
fixed
0
fixed
0
fixed
0
fixed
0
fixed
Significant Digits and Correlation Matrix:
7
-1.000
6
21
Table 7S. Microwave Spectrum of the First Excited of the Lowest Bending Vibration of
H2C=CHNC80Se
Watson S-reduction:
Total number of transitions: 145
Transition
5
5
6
6
6
7
7
8
8
8
8
9
9
9
9
9
9
9
9
10
10
11
11
11
11
11
11
12
12
12
12
12
12
13
13
13
13
13
13
14
14
14
14
14
14
14
14
15
15
15
15
2
2
2
3
3
3
3
3
3
4
4
1
2
3
3
4
4
5
5
5
5
1
1
4
4
5
5
1
1
4
4
5
5
1
2
4
4
5
5
1
1
3
3
4
4
5
5
2
3
4
4
4
3
5
4
3
5
4
6
5
5
4
9
7
7
6
6
5
5
4
6
5
11
10
8
7
7
6
12
11
9
8
8
7
13
12
10
9
9
8
14
13
12
11
11
10
10
9
14
13
12
11
6
6
7
7
7
8
8
9
9
9
9
10
10
10
10
10
10
10
10
11
11
12
12
12
12
12
12
13
13
13
13
13
13
14
14
14
14
14
14
15
15
15
15
15
15
15
15
16
16
16
16
2
2
2
3
3
3
3
3
3
4
4
1
2
3
3
4
4
5
5
5
5
1
1
4
4
5
5
1
1
4
4
5
5
1
2
4
4
5
5
1
1
3
3
4
4
5
5
2
3
4
4
obs. frequency
5
4
6
5
4
6
5
7
6
6
5
10
8
8
7
7
6
6
5
7
6
12
11
9
8
8
7
13
12
10
9
9
8
14
13
11
10
10
9
15
14
13
12
12
11
11
10
15
14
13
12
11870.370
11870.370
13848.810
13848.810
13848.810
15827.020
15827.020
17805.420
17805.420
17804.310
17804.310
19705.330
19784.200
19783.390
19783.390
19782.340
19782.340
19779.330
19779.330
21757.780
21757.780
23646.370
23834.680
23738.880
23738.880
23735.400
23735.400
25616.920
25820.720
25716.900
25716.900
25713.490
25713.490
27587.340
27697.290
27695.140
27695.140
27691.370
27691.370
29557.600
29792.980
29675.720
29675.720
29673.210
29673.210
29669.190
29669.190
31653.660
31654.030
31651.520
31651.520
obs.- weight
calc.
-0.074
-0.215
-0.021
0.219
0.219
0.064
0.063
0.100
0.100
0.144
0.144
-0.140
-0.395
-0.291
-0.292
-0.050
-0.050
-0.342
-0.342
0.170
0.170
-0.049
-0.093
0.060
0.060
-0.141
-0.141
0.056
-0.193
-0.125
-0.125
0.028
0.028
0.052
0.094
-0.084
-0.084
-0.004
-0.004
-0.089
-0.149
0.273
0.269
-0.205
-0.205
-0.085
-0.085
-0.062
0.239
-0.077
-0.077
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.15
0.10
0.15
0.20
0.20
0.15
0.15
0.15
0.15
0.15
0.15
0.10
0.15
0.10
0.10
0.10
0.10
0.10
0.20
0.10
0.10
0.10
0.10
0.10
0.15
0.10
0.10
0.10
0.10
0.10
0.20
0.10
0.10
0.10
0.10
0.10
0.10
0.20
0.10
0.10
0.10
t
-0.4
-1.0
-0.1
1.0
1.0
0.3
0.3
0.5
0.5
0.7
0.7
-1.1
-2.0
-1.0
-1.0
-0.2
-0.2
-1.6
-1.6
0.8
0.8
-0.4
-0.6
0.4
0.4
-1.0
-1.0
0.5
-0.8
-0.9
-0.9
0.2
0.2
0.4
0.5
-0.6
-0.6
-0.0
-0.0
-0.7
-0.7
2.0
2.0
-1.5
-1.5
-0.6
-0.6
-0.2
1.8
-0.6
-0.6
distortion corrections
total
higher
fixed
-0.068
-0.068
-0.089
-0.394
-0.394
-0.465
-0.465
-0.542
-0.542
-1.667
-1.667
-0.104
-0.186
-0.626
-0.626
-1.878
-1.878
-4.579
-4.579
-5.072
-5.072
-0.182
-0.182
-2.325
-2.325
-5.576
-5.576
-0.232
-0.232
-2.563
-2.563
-6.090
-6.090
-0.291
-0.413
-2.812
-2.812
-6.616
-6.616
-0.359
-0.359
-1.169
-1.169
-3.072
-3.072
-7.154
-7.154
-0.581
-1.308
-3.344
-3.344
-0.074
-0.074
-0.087
-0.435
-0.435
-0.499
-0.499
-0.564
-0.564
-1.767
-1.767
-9.4E-3
-0.129
-0.630
-0.630
-1.969
-1.969
-4.781
-4.781
-5.270
-5.270
-0.012
-0.012
-2.378
-2.378
-5.761
-5.761
-0.014
-0.014
-2.586
-2.586
-6.256
-6.256
-0.016
-0.190
-2.796
-2.796
-6.755
-6.755
-0.018
-0.018
-0.976
-0.976
-3.008
-3.008
-7.257
-7.257
-0.224
-1.049
-3.223
-3.223
22
15
15
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
18
18
18
18
18
18
18
19
19
19
19
19
19
20
20
20
20
20
20
21
21
21
21
22
22
22
22
22
22
23
23
23
23
23
23
24
24
24
24
25
25
25
25
25
25
26
5
5
1
2
3
3
4
4
5
5
1
3
3
4
4
5
5
2
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
3
3
4
4
5
5
3
3
4
4
5
5
4
4
5
5
3
3
4
4
5
5
3
11
10
16
15
14
13
13
12
12
11
17
15
14
14
13
13
12
17
16
15
15
14
14
13
17
16
16
15
15
14
18
17
17
16
16
15
19
18
18
17
20
19
19
18
18
17
21
20
20
19
19
18
21
20
20
19
23
22
22
21
21
20
24
16
16
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
19
19
19
19
19
19
19
20
20
20
20
20
20
21
21
21
21
21
21
22
22
22
22
23
23
23
23
23
23
24
24
24
24
24
24
25
25
25
25
26
26
26
26
26
26
27
5
5
1
2
3
3
4
4
5
5
1
3
3
4
4
5
5
2
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
3
3
4
4
5
5
3
3
4
4
5
5
4
4
5
5
3
3
4
4
5
5
3
12
11
17
16
15
14
14
13
13
12
18
16
15
15
14
14
13
18
17
16
16
15
15
14
18
17
17
16
16
15
19
18
18
17
17
16
20
19
19
18
21
20
20
19
19
18
22
21
21
20
20
19
22
21
21
20
24
23
23
22
22
21
25
31647.210
31647.210
33498.360
33631.750
33632.320
33632.320
33629.660
33629.660
33625.060
33625.060
35468.810
35610.590
35610.590
35607.790
35607.790
35602.840
35602.840
37588.390
37588.970
37588.970
37585.860
37585.860
37580.770
37580.770
39567.020
39567.020
39564.290
39564.290
39558.550
39558.550
41545.290
41545.290
41542.420
41542.420
41536.520
41536.520
43523.610
43523.610
43520.600
43520.600
45502.110
45502.110
45498.800
45498.800
45492.000
45492.000
47480.050
47480.050
47476.700
47476.700
47470.150
47470.150
49454.760
49454.760
49447.720
49447.720
51437.090
51437.090
51432.920
51432.920
51425.280
51425.280
53415.440
0.045
0.045
-0.055
-0.203
0.190
0.183
-0.111
-0.111
0.017
0.017
0.074
0.125
0.115
-0.145
-0.145
-0.069
-0.069
0.046
0.174
0.161
-0.230
-0.230
0.009
0.009
-0.101
-0.118
0.055
0.055
-0.049
-0.049
-0.152
-0.174
0.052
0.052
0.098
0.098
-0.147
-0.175
0.110
0.110
0.043
0.009
0.200
0.200
-0.021
-0.021
-0.320
-0.363
0.002
0.002
0.355
0.355
-0.022
-0.022
0.169
0.169
0.132
0.068
0.067
0.067
-0.008
-0.008
0.199
0.10
0.10
0.10
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.3
0.3
-0.5
-1.0
1.4
1.3
-0.8
-0.8
0.1
0.1
0.7
0.9
0.8
-1.1
-1.1
-0.5
-0.5
0.5
1.3
1.2
-1.7
-1.7
0.1
0.1
-0.7
-0.9
0.4
0.4
-0.4
-0.4
-1.1
-1.3
0.4
0.4
0.7
0.7
-0.7
-0.8
0.5
0.5
0.3
0.1
1.5
1.5
-0.2
-0.2
-1.5
-1.7
0.0
0.0
2.6
2.6
-0.2
-0.2
1.2
1.2
1.0
0.5
0.5
0.5
-0.1
-0.1
1.5
-7.707
-7.707
-0.524
-0.682
-1.459
-1.459
-3.629
-3.629
-8.274
-8.274
-0.623
-1.622
-1.622
-3.928
-3.928
-8.856
-8.856
-0.917
-1.799
-1.799
-4.241
-4.241
-9.455
-9.455
-1.989
-1.989
-4.570
-4.570
-10.071
-10.071
-2.194
-2.194
-4.916
-4.916
-10.706
-10.706
-2.415
-2.415
-5.278
-5.278
-2.652
-2.652
-5.659
-5.659
-12.033
-12.033
-2.906
-2.906
-6.058
-6.058
-12.728
-12.728
-6.477
-6.477
-13.445
-13.445
-3.468
-3.468
-6.916
-6.916
-14.185
-14.185
-3.778
-7.763
-7.763
-0.022
-0.242
-1.124
-1.124
-3.441
-3.441
-8.274
-8.274
-0.024
-1.200
-1.200
-3.661
-3.661
-8.790
-8.790
-0.280
-1.279
-1.279
-3.885
-3.885
-9.310
-9.310
-1.359
-1.359
-4.113
-4.113
-9.836
-9.836
-1.441
-1.441
-4.343
-4.343
-10.367
-10.367
-1.525
-1.525
-4.578
-4.578
-1.611
-1.611
-4.816
-4.816
-11.446
-11.446
-1.700
-1.700
-5.058
-5.058
-11.995
-11.995
-5.305
-5.305
-12.551
-12.551
-1.884
-1.884
-5.556
-5.556
-13.113
-13.113
-1.980
23
26
26
26
26
26
27
27
27
27
27
27
29
29
29
29
29
29
30
30
30
30
30
30
31
31
31
31
32
32
32
32
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
4
4
5
5
4
4
5
5
23
23
22
22
21
25
24
24
23
23
22
27
26
26
25
25
24
28
27
27
26
26
25
28
27
27
26
29
28
28
27
27
27
27
27
27
28
28
28
28
28
28
30
30
30
30
30
30
31
31
31
31
31
31
32
32
32
32
33
33
33
33
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
3
3
4
4
5
5
4
4
5
5
4
4
5
5
rms deviation:
24
24
23
23
22
26
25
25
24
24
23
28
27
27
26
26
25
29
28
28
27
27
26
29
28
28
27
30
29
29
28
53415.440
53410.840
53410.840
53403.060
53403.060
55393.660
55393.660
55388.910
55388.910
55380.450
55380.450
59350.050
59350.050
59344.820
59344.820
59336.000
59336.000
61328.200
61328.200
61322.930
61322.930
61313.790
61313.790
63301.060
63301.060
63291.270
63291.270
65279.020
65279.020
65268.710
65268.710
0.122
-0.069
-0.069
0.054
0.054
0.142
0.050
-0.041
-0.041
-0.254
-0.254
0.004
-0.127
-0.168
-0.169
-0.037
-0.037
-0.098
-0.252
-0.053
-0.053
0.120
0.120
0.100
0.099
-0.010
-0.010
0.100
0.099
-0.157
-0.157
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.9
-0.5
-0.5
0.4
0.4
1.1
0.4
-0.3
-0.3
-1.9
-1.9
0.0
-1.0
-1.3
-1.3
-0.3
-0.3
-0.8
-2.1
-0.4
-0.4
0.9
0.9
0.8
0.8
-0.1
-0.1
0.8
0.8
-1.3
-1.3
-3.778
-7.376
-7.376
-14.948
-14.948
-4.107
-4.107
-7.858
-7.858
-15.736
-15.736
-4.828
-4.828
-8.892
-8.892
-17.389
-17.389
-5.222
-5.222
-9.445
-9.445
-18.257
-18.257
-10.023
-10.023
-19.152
-19.152
-10.627
-10.627
-20.077
-20.077
-1.980
-5.811
-5.811
-13.683
-13.683
-2.079
-2.079
-6.072
-6.072
-14.260
-14.260
-2.284
-2.284
-6.607
-6.607
-15.437
-15.437
-2.392
-2.392
-6.882
-6.882
-16.038
-16.038
-7.163
-7.163
-16.647
-16.647
-7.450
-7.450
-17.265
-17.265
1.3051
Rotational constants (MHz) and kappa:
4.69E4
997.0589
+0.25E4
0.0058
981.3627
0.0043
-0.99932
0.00004
Inertial constants and defect (uÅ**2):
10.8
506.8698
+0.6
0.0029
514.9768
0.0022
-2.7
0.6
0
fixed
0
fixed
0
fixed
0
fixed
Quartic distortion constants:
0.026657
-0.6160
+0.0022
0.24
0
fixed
Sextic and higher distortion constants:
0
-0.4550
-378.8
+fixed
0.096
7.4
+-
fixed
0
fixed
0
24
Significant Digits and Correlation Matrix:
3
0.252
7
-0.631
-0.668
7
-0.764
0.005
0.536
5
-0.156
0.636
-0.051
0.096
4
-0.614
0.076
0.453
0.948
0.114
4
-0.035
0.489
-0.143
-0.218
0.907
-0.256
4
References
(1)
Watson, J. K. G. Vibrational Spectra and Structure; Elsevier: Amsterdam, 1977;
Vol. 6.
(2)
York, 1964.
Hamilton, W. C. Statistics in Physical Science; The Ronald Press Company: New
25