Microwave Spectrum and Intramolecular Hydrogen
Bonding of 2-Propene-1-selenol (H2C=CHCH2SeH)
Harald Møllendal,*,ϯ Alexey Konovalov,ϯ and Jean-Claude Guillemin‡,§
Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry,
University of Oslo, P. O. Box 1033 Blindern, NO-0315 Oslo, Norway, École Nationale
Supérieure de Chimie de Rennes, CNRS, UMR 6226, Avenue du Général Leclerc, CS 50837,
35708 Rennes Cedex 7, France and Université européenne de Bretagne.
Supporting Information
*To whom correspondence should be addressed. Tel: +47 2285 5674; Fax: +47 2285 5441; Email: harald.mollendal@kjemi.uio.no
ϯUniversity
‡École
§
of Oslo
Nationale Supérieure de Chimie de Rennes
Université européenne de Bretagne
1
2-Propene-1-selenol
2-Propene-1-selenol has been prepared by reduction of allylselenocyanate.1,2
1) LAH
SeCN
2) Succinic acid
(1)
SeH
Caution: Allylselenol and allylselenocyanate are potentially highly toxic compound. All
reactions and handling should be carried out in a well-ventilated hood.
Preparation of 2-Propene-1-selenol (allylselenol). A 50 mL two-necked flask containing
succinic acid (3.54 g, 30 mmol) suspended in tetraglyme (20 mL) was immersed in a –10 °C cold
bath, attached to a vacuum line equipped with two traps, and degassed. In another 50 mL twonecked flask equipped with a stirring bar and a nitrogen inlet were introduced LAH (202 mg, 5.2
mmol) and tetraglyme (10 mL). The flask was immersed in a bath cooled at –10 °C, and
allylselenocyanate (876 mg, 6 mmol) diluted with tetraglyme (2 mL) was slowly added. After 10
min of stirring, this solution was then slowly added (10 min) with a flex-needle through the
septum in the flask containing the succinic acid. During and after the addition, allylselenol was
distilled off in vacuo (10–1 mbar) from the reaction mixture. The first cold trap (–40 °C) removed
selectively the less volatile products, and allylselenol was condensed in the second trap cooled at
–90 °C. At the end of the reaction, the second trap was disconnected from the vacuum line by
stopcocks and attached to the MW spectrometer. Yield: 74%. Bp:
pure sample was kept for weeks in dry ice.
1/2
–65 °C (0.1 mmHg). The
(room temperature, 2% in CDCl3):
10 min or 1
day in the presence of small amounts of duroquinone, a radical inhibitor. NMR and mass spectra
have already been reported.2
2
TABLE 1S: B3LYP/6-311++(3df,3pd) Structures of Five Conformers of H2=CHCH2SeH
conformer:
Ia
II
III
IV
V
bond length (pm)
C1–C2
132.9
132.8
132.8
132.5
132.6
C1–H3
108.3
108.3
108.3
108.2
108.2
C1–H4
108.1
108.1
108.1
108.1
108.1
C2–H5
108.5
108.5
108.5
108.8
108.7
C2–C6
148.6
148.7
148.7
149.9
149.5
C6–H7
109.0
108.7
108.7
109.2
109.0
C6–H8
108.6
108.6
108.8
108.9
109.0
C6–Se9
199.4
200.2
199.8
197.6
198.4
Se9–H10
147.1
147.2
147.1
147.1
147.1
angles (deg)
C2–C1–H3
121.6
121.6
121.7
121.8
122.5
C2–C1–H4
121.5
121.5
121.5
120.8
121.0
C3–C1–H4
116.9
116.9
116.8
117.4
116.5
C1–C2–H5
119.8
119.7
119.4
118.7
118.7
C1–C2–C6
124.2
124.3
124.6
128.2
127.9
H5–C2–H6
116.0
116.0
116.0
113.1
113.4
C2–C6–H7
111.8
111.6
112.4
110.3
110.0
C2–C6–H8
112.3
111.9
111.8
110.5
110.0
(Continued next page)
3
C2–C6–Se9
112.7
109.2
113.4
118.0
113.6
H7–C6–H8
108.8
109.9
108.6
106.4
107.8
H7–C6–Se9
102.5
105.7
106.1
103.6
107.5
H8–C6–Se9
108.3
108.2
104.0
107.4
107.5
C6–Se9–H10
94.8
95.4
95.1
93.4
93.5
dihedral angle (deg)
H3–C1–C2–H5
179.4
179.3
179.7
179.7
180.0
H3–C1–C2–C6
0.1
0.1
–0.4
–0.5
0.0
H4–C1–C2–H5
–0.7
–0.9
–0.2
0.2
0.0
H4–C1–C2–H6
180.0
179.9
179.7
180.0
180.0
C1–C2–C6–H7
–128.5
–132.4
–126.0
117.9
120.6
C1–C2–C6–H8
–5.8
–8.7
–3.7
–124.7
–120.6
C1–C2–C6–Se9
116.7
111.7
113.6
–0.7
0.0
H5–C2–C6–H7
52.2
48.5
53.8
–62.2
–59.4
H5–C2–C6–H8
174.8
172.1
176.2
55.1
59.4
H5–C2–C6–Se9
–62.6
–68.1
–66.6
179.2
180.0
C2–C6–Se9–H10
–58.2
155.2
70.8
–68.0
180.0
H7–C6–Se9–H10
–178.6
35.0
–53.1
169.9
58.0
H8–C6–Se9–H10
66.6
–82.7
–167.6
57.6
–58.0
a
The MW spectrum of this conformer was assigned.
4
TABLE 2S: B3LYP/6-311++G(3df,3pd) Parameters of Spectroscopic Interest of Five
Conformersa of H2C=CHCH2SeH
conformer
Ib
II
III
IV
V
rotational constants (MHz)
A
18169.4
17095.8
17935.7
12342.5
12086.3
B
1890.8
1959.7
1872.0
2382.1
2517.9
C
1831.5
1878.0
1833.0
2051.3
2111.0
quartic centrifugal distortion constantsc (kHz)
J
0.802
1.23
0.769
0.855
1.11
JK
–29.1
–38.8
–28.0
–4.20
–5.37
K
479
500
478
26.4
25.6
J
K
0.0916
–0.609
0.142
–3.23
0.0542
–11.3
0.161
0.233
1.94
2.70
dipole moment (10-30 C m)
a
3.86
2.71
3.37
3.46
2.38
b
0.97
3.72
2.03
2.52
4.58
c
0.92
0.03
1.74
1.39
0.0d
energy differencee (kJ/mol)
E
a
0.0
2.8
3.5
8.6
11.9
Minima on the potential energy hypersurface; see text. b The MW spectrum of this conformer
was assigned. c A-reduction.3 d For symmetry reasons. e Relative to Conformer I and corrected for
the zero-point energy. Electronic energy of Conformer I: −6609 910.32 kJ/mol.
5
Comments for the Spectra Tables:
Hamiltonian: Watson’s A-reduction Ir representation3
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-test4
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
fit4
: Ray’s asymmetry parameter defined by
Inertial defect: defined by
= (2B – A – C)/(A – C)
= Ic – Ia – Ib
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
6
TABLE 3S: Microwave Spectrum of the Ground Vibrational State of Conformer I
of H2C=CHCH276SeH
Total number of accepted transitions:
Transition
14
14
14
14
15
15
15
15
15
15
15
15
16
16
16
16
16
16
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
4
4
6
6
4
4
5
5
6
6
7
7
5
5
6
6
7
7
4
4
5
5
6
6
7
7
4
4
5
5
6
6
8
8
11
10
9
8
12
11
11
10
10
9
9
8
12
11
11
10
10
9
14
13
13
12
12
11
11
10
15
14
14
13
13
12
11
10
15
15
15
15
16
16
16
16
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
18
18
19
19
19
19
19
19
19
19
4
4
6
6
4
4
5
5
6
6
7
7
5
5
6
6
7
7
4
4
5
5
6
6
7
7
4
4
5
5
6
6
8
8
rms deviation:
obs. frequency
12
11
10
9
13
12
12
11
11
10
10
9
13
12
12
11
11
10
15
14
14
13
13
12
12
11
16
15
15
14
14
13
12
11
57549.000
57549.000
57566.160
57566.160
61384.800
61384.800
61391.550
61391.550
61402.370
61402.370
61416.120
61416.120
65227.050
65227.050
65238.470
65238.470
65252.720
65252.720
69055.170
69055.170
69062.400
69062.400
69074.300
69074.300
69088.950
69088.950
72890.640
72890.640
72897.300
72897.300
72909.370
72909.370
72944.130
72944.130
34
obs.- weight
calc.
0.056
0.041
-0.003
-0.003
0.196
0.172
-0.124
-0.124
-0.048
-0.048
0.065
0.065
-0.135
-0.135
0.085
0.085
-0.026
-0.026
-0.190
-0.245
-0.028
-0.028
0.256
0.256
-0.157
-0.157
0.210
0.129
-0.086
-0.086
-0.008
-0.008
0.046
0.046
0.15
0.15
0.20
0.20
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
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
t
0.3
0.2
-0.0
-0.0
1.1
1.0
-0.7
-0.7
-0.3
-0.3
0.4
0.4
-0.8
-0.8
0.7
0.7
-0.2
-0.2
-1.8
-2.4
-0.2
-0.2
2.2
2.2
-1.4
-1.4
2.3
1.4
-0.8
-0.8
-0.1
-0.1
0.3
0.3
distortion corrections
total
fixed
3.811
3.810
24.854
24.854
2.147
2.146
12.257
12.257
24.600
24.600
39.181
39.181
10.858
10.858
23.975
23.975
39.469
39.469
-2.324
-2.325
9.064
9.064
22.957
22.957
39.364
39.364
-5.179
-5.180
6.851
6.851
21.520
21.520
58.822
58.822
-0.038
-0.039
-0.018
-0.018
-0.052
-0.053
-0.034
-0.034
-0.025
-0.025
-0.019
-0.019
-0.046
-0.046
-0.033
-0.033
-0.025
-0.025
-0.092
-0.093
-0.060
-0.060
-0.043
-0.043
-0.033
-0.033
-0.120
-0.121
-0.078
-0.078
-0.056
-0.056
-0.034
-0.034
1.2099
Rotational constants (MHz) and kappa:
18076
1948.9648
+fixed
0.33
1886.9011
0.34
-0.99233
0.00008
Inertial constants and defect (uÅ**2):
27.959
259.30642
+fixed
0.044
267.83549
0.048
-19.43
0.09
7
Quartic distortion constants:
0.96015
-35.034
+0.011
0.13
454
fixed
0.118
fixed
0.3
fixed
Significant Digits and Correlation Matrix:
8
-0.999
8
0.651
-0.625
5
-0.917
0.922
-0.574
5
8
TABLE 4S: Microwave Spectrum of the Ground Vibrational State of Conformer I
of H2C=CHCH277SeH
Total number:
32
Transition
obs. frequency
14 4 11 15 4 12
14 4 10 15 4 11
14 6 9 15 6 10
14 6 8 15 6 9
15 4 12 16 4 13
15 4 11 16 4 12
15 5 11 16 5 12
15 5 10 16 5 11
15 6 10 16 6 11
15 6 9 16 6 10
15 7 9 16 7 10
15 7 8 16 7 9
17 4 14 18 4 15
17 4 13 18 4 14
17 5 13 18 5 14
17 5 12 18 5 13
17 6 12 18 6 13
17 6 11 18 6 12
17 7 11 18 7 12
17 7 10 18 7 11
17 8 10 18 8 11
17 8 9 18 8 10
17 10 8 18 10 9
17 10 7 18 10 8
18 4 15 19 4 16
18 4 14 19 4 15
18 5 14 19 5 15
18 5 13 19 5 14
18 6 13 19 6 14
18 6 12 19 6 13
18 8 11 19 8 12
18 8 10 19 8 11
rms deviation:
57336.250
57336.250
57353.660
57353.660
61157.960
61157.960
61164.820
61164.820
61175.540
61175.540
61189.070
61189.070
68800.160
68800.160
68807.280
68807.280
68819.030
68819.030
68834.040
68834.040
68852.040
68852.040
68895.700
68895.700
72620.910
72620.910
72628.020
72628.020
72639.700
72639.700
72674.370
72674.370
obs.- weight
calc.
-0.131
-0.145
0.074
0.074
0.137
0.115
-0.121
-0.121
-0.108
-0.108
-0.127
-0.127
0.044
-0.006
0.003
0.002
0.156
0.156
0.189
0.189
0.254
0.254
-0.136
-0.136
-0.030
-0.103
0.003
0.002
-0.301
-0.301
-0.122
-0.122
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.15
0.15
0.10
0.10
0.20
0.20
0.10
0.10
0.15
0.15
0.15
0.15
0.20
0.20
0.15
0.15
0.10
0.10
0.15
0.15
0.15
0.15
t
-0.8
-0.9
0.5
0.5
1.4
1.1
-1.2
-1.2
-0.7
-0.7
-0.8
-0.8
0.5
-0.1
0.0
0.0
1.5
1.5
1.2
1.2
1.6
1.6
-0.8
-0.8
-0.2
-0.7
0.0
0.0
-1.9
-1.9
-0.8
-0.8
distortion corrections
total
fixed
3.643
3.643
24.498
24.498
1.966
1.966
11.985
11.985
24.218
24.218
38.668
38.668
-2.533
-2.534
8.752
8.752
22.520
22.520
38.781
38.781
57.538
57.538
102.546
102.546
-5.403
-5.404
6.518
6.518
21.056
21.056
58.024
58.024
-0.037
-0.038
-0.018
-0.018
-0.051
-0.051
-0.034
-0.034
-0.024
-0.024
-0.018
-0.018
-0.090
-0.091
-0.059
-0.059
-0.042
-0.042
-0.032
-0.032
-0.025
-0.025
-0.017
-0.017
-0.117
-0.118
-0.076
-0.076
-0.055
-0.055
-0.033
-0.033
1.1267
Rotational constants (MHz) and kappa:
18072
1941.1803
+fixed
0.27
1880.5476
0.28
-0.99251
0.00007
Inertial constants and defect (uÅ**2):
27.965
260.34628
+fixed
0.036
268.74037
0.039
-19.57
0.08
9
Quartic distortion constants:
0.96151
-34.721
+0.0098
0.081
454
fixed
0.118
fixed
0.3
fixed
Significant Digits and Correlation Matrix:
8
-0.999
8
0.550
-0.520
5
-0.866
0.868
-0.539
5
10
TABLE 5S: Microwave Spectrum of the Ground Vibrational State of Conformer I
of H2C=CHCH278SeH
Total number of accepted transitions: 104
Transition
obs. frequency
12 1 12 13 1 13
12 2 11 13 2 12
12 5 8 13 5 9
12 5 7 13 5 8
12 6 7 13 6 8
12 6 6 13 6 7
12 7 6 13 7 7
12 7 5 13 7 6
12 8 5 13 8 6
12 8 4 13 8 5
13 1 13 14 1 14
13 2 12 14 2 13
13 2 11 14 2 12
13 4 10 14 4 11
13 4 9 14 4 10
13 5 9 14 5 10
13 5 8 14 5 9
13 6 8 14 6 9
13 6 7 14 6 8
13 7 7 14 7 8
13 7 6 14 7 7
13 8 6 14 8 7
13 8 5 14 8 6
14 1 14 15 1 15
14 2 13 15 2 14
14 4 11 15 4 12
14 4 10 15 4 11
14 5 10 15 5 11
14 5 9 15 5 10
14 6 9 15 6 10
14 6 8 15 6 9
14 8 7 15 8 8
14 8 6 15 8 7
15 1 15 16 1 16
15 2 14 16 2 15
15 4 12 16 4 13
15 4 11 16 4 12
15 5 11 16 5 12
15 5 10 16 5 11
15 6 10 16 6 11
15 6 9 16 6 10
15 7 9 16 7 10
15 7 8 16 7 9
15 8 8 16 8 9
15 8 7 16 8 8
15 9 7 16 9 8
15 9 6 16 9 7
15 11 5 16 11 6
15 11 4 16 11 5
16 2 15 17 2 16
16 2 14 17 2 15
16 4 13 17 4 14
49069.690
49486.840
49519.710
49519.710
49529.180
49529.180
49540.420
49540.420
49553.930
49553.930
52840.150
53290.200
53373.450
53321.480
53321.480
53328.200
53328.200
53337.990
53337.990
53349.820
53349.820
53364.140
53364.140
56610.240
57092.840
57129.170
57129.170
57136.270
57136.270
57146.700
57146.700
57174.670
57174.670
60379.210
60894.720
60937.230
60937.230
60944.220
60944.220
60954.880
60954.880
60968.420
60968.420
60984.520
60984.520
61002.840
61002.840
61046.910
61046.910
64695.520
64843.440
64744.890
obs.- weight
calc.
0.003
-0.090
-0.235
-0.235
0.100
0.100
0.020
0.020
0.201
0.201
-0.201
-0.084
-0.116
-0.029
-0.039
-0.022
-0.022
0.096
0.096
-0.158
-0.158
-0.116
-0.116
0.061
-0.062
-0.269
-0.285
-0.017
-0.017
0.240
0.240
0.176
0.176
0.085
-0.011
0.020
-0.006
0.095
0.095
0.121
0.121
0.120
0.120
0.097
0.097
-0.138
-0.138
-0.203
-0.203
-0.202
0.097
0.077
0.20
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.15
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
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.20
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.15
0.15
0.15
0.15
0.10
0.10
0.15
0.10
0.15
t
0.0
-0.8
-2.0
-2.0
0.8
0.8
0.2
0.2
1.7
1.7
-1.3
-0.7
-0.7
-0.3
-0.3
-0.2
-0.2
0.8
0.8
-1.3
-1.3
-1.0
-1.0
1.1
-0.3
-2.3
-2.4
-0.1
-0.1
2.0
2.0
1.0
1.0
0.4
-0.1
0.1
-0.0
0.8
0.8
1.0
1.0
0.7
0.7
0.5
0.5
-0.8
-0.8
-1.9
-1.9
-1.1
1.6
0.4
distortion corrections
total
higher
fixed
-6.108
-4.444
14.627
14.627
24.652
24.652
36.497
36.497
50.163
50.163
-7.775
-6.172
-6.587
5.488
5.488
14.316
14.316
25.099
25.099
37.840
37.840
52.538
52.538
-9.704
-8.206
4.236
4.236
13.685
13.685
25.224
25.224
54.583
54.583
-11.912
-10.565
2.642
2.642
12.711
12.711
25.003
25.003
39.523
39.523
56.274
56.274
75.257
75.257
119.919
119.919
-13.271
-14.351
0.684
-7.5E-3
-0.030
-0.187
-0.187
-0.269
-0.269
-0.367
-0.367
-0.479
-0.479
-9.4E-3
-0.037
-0.037
-0.149
-0.149
-0.234
-0.234
-0.336
-0.336
-0.458
-0.458
-0.598
-0.598
-0.012
-0.046
-0.184
-0.184
-0.287
-0.287
-0.414
-0.414
-0.736
-0.736
-0.014
-0.056
-0.223
-0.223
-0.349
-0.349
-0.502
-0.502
-0.683
-0.683
-0.893
-0.893
-1.130
-1.130
-1.688
-1.688
-0.067
-0.066
-0.268
1.103
0.038
-0.013
-0.013
-9.5E-3
-9.5E-3
-7.1E-3
-7.1E-3
-5.4E-3
-5.4E-3
1.388
0.056
-0.306
-0.028
-0.028
-0.019
-0.019
-0.013
-0.013
-0.010
-0.010
-7.8E-3
-7.8E-3
1.721
0.080
-0.039
-0.039
-0.026
-0.026
-0.019
-0.019
-0.011
-0.011
2.107
0.112
-0.054
-0.054
-0.035
-0.035
-0.025
-0.025
-0.019
-0.019
-0.015
-0.015
-0.012
-0.012
-7.5E-3
-7.5E-3
0.152
-0.792
-0.072
11
16
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
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
19
19
19
19
4
5
5
6
6
7
7
8
8
9
9
10
10
2
2
3
4
4
5
5
6
6
7
7
8
8
9
9
11
11
5
5
6
6
7
7
10
10
11
11
4
4
5
5
6
6
8
8
9
9
12
12
12
12
11
11
10
10
9
9
8
8
7
7
6
16
15
14
14
13
13
12
12
11
11
10
10
9
9
8
7
6
14
13
13
12
12
11
9
8
8
7
16
15
15
14
14
13
12
11
11
10
8
7
17
17
17
17
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
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
20
20
20
20
4
5
5
6
6
7
7
8
8
9
9
10
10
2
2
3
4
4
5
5
6
6
7
7
8
8
9
9
11
11
5
5
6
6
7
7
10
10
11
11
4
4
5
5
6
6
8
8
9
9
12
12
rms deviation:
13
13
12
12
11
11
10
10
9
9
8
8
7
17
16
15
15
14
14
13
13
12
12
11
11
10
10
9
8
7
15
14
14
13
13
12
10
9
9
8
17
16
16
15
15
14
13
12
12
11
9
8
64744.890
64751.850
64751.850
64762.900
64762.900
64777.150
64777.150
64794.020
64794.020
64813.710
64813.710
64835.670
64835.670
68495.550
68670.070
68556.340
68552.220
68552.220
68559.090
68559.090
68570.560
68570.560
68585.460
68585.460
68603.300
68603.300
68624.130
68624.130
68673.060
68673.060
72365.970
72365.970
72377.850
72377.850
72393.630
72393.630
72458.650
72458.650
72485.500
72485.500
76166.500
76166.500
76172.800
76172.800
76184.840
76184.840
76220.700
76220.700
76243.410
76243.410
76329.340
76329.340
0.037
0.129
0.129
0.126
0.126
0.146
0.146
-0.001
-0.001
0.064
0.064
-0.117
-0.117
-0.274
-0.134
-0.230
-0.015
-0.074
0.032
0.032
0.073
0.073
0.082
0.082
0.031
0.031
0.183
0.183
-0.216
-0.216
-0.152
-0.152
-0.029
-0.029
0.229
0.229
0.234
0.234
-0.243
-0.243
0.012
-0.113
-0.096
-0.097
-0.093
-0.093
0.073
0.073
0.051
0.051
0.025
0.025
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
0.15
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
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.20
0.20
0.15
0.15
0.10
0.10
0.15
0.15
0.15
0.15
0.15
0.15
0.20
0.20
0.15
0.15
0.2
1.1
1.1
1.0
1.0
1.2
1.2
-0.0
-0.0
0.4
0.4
-1.0
-1.0
-1.6
-1.0
-2.0
-0.1
-0.6
0.3
0.3
0.6
0.6
0.7
0.7
0.3
0.3
1.5
1.5
-1.2
-1.2
-1.3
-1.3
-0.3
-0.3
1.3
1.3
1.0
1.0
-1.4
-1.4
0.1
-1.0
-0.5
-0.5
-0.5
-0.5
0.4
0.4
0.2
0.2
0.2
0.2
0.683
11.370
11.370
24.413
24.413
39.818
39.818
57.588
57.588
77.726
77.726
100.230
100.230
-16.343
-17.770
-10.543
-1.663
-1.664
9.640
9.640
23.430
23.430
39.716
39.716
58.501
58.501
79.787
79.787
129.868
129.868
7.497
7.497
22.032
22.032
39.194
39.194
106.484
106.484
134.187
134.187
-7.616
-7.618
4.918
4.918
20.195
20.195
59.028
59.028
82.595
82.595
169.912
169.912
-0.268
-0.418
-0.418
-0.602
-0.602
-0.820
-0.820
-1.071
-1.071
-1.355
-1.355
-1.673
-1.673
-0.080
-0.078
-0.178
-0.318
-0.318
-0.496
-0.496
-0.715
-0.715
-0.973
-0.973
-1.271
-1.271
-1.609
-1.609
-2.403
-2.403
-0.584
-0.584
-0.841
-0.841
-1.144
-1.144
-2.336
-2.336
-2.826
-2.826
-0.436
-0.436
-0.681
-0.681
-0.981
-0.981
-1.743
-1.743
-2.206
-2.206
-3.923
-3.923
-0.072
-0.047
-0.047
-0.034
-0.034
-0.026
-0.026
-0.020
-0.020
-0.016
-0.016
-0.013
-0.013
0.204
-1.045
-0.196
-0.094
-0.095
-0.062
-0.062
-0.044
-0.044
-0.034
-0.034
-0.027
-0.027
-0.022
-0.022
-0.014
-0.014
-0.080
-0.080
-0.057
-0.057
-0.044
-0.044
-0.023
-0.023
-0.019
-0.019
-0.157
-0.159
-0.102
-0.102
-0.073
-0.073
-0.044
-0.044
-0.036
-0.036
-0.021
-0.021
1.2115
Rotational constants (MHz) and kappa:
18012
1935.4819
+16
0.0081
1872.3709
0.0064
-0.992179
0.000007
12
Inertial constants and defect (uÅ**2):
28.058
261.11279
+0.025
0.0011
Quartic distortion constants:
0.92526
-35.324
+0.0053
0.065
269.91398
0.00092
-19.26
0.03
0.118
fixed
0.3
fixed
0
fixed
0
fixed
454
fixed
Sextic and higher distortion constants:
0
-0.8513
0
+fixed
0.10
fixed
0
fixed
0
fixed
Significant Digits and Correlation Matrix:
5
0.565
8
-0.586
-0.632
8
0.010
0.559
0.261
5
0.135
0.534
0.143
0.765
5
0.072
0.499
0.183
0.805
0.978
4
13
TABLE 6S: Microwave Spectrum of the Ground Vibrational State of Conformer I
of H2C=CHCH280SeH
Total number of accepted transistions: 139
Transition
11
11
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
13
13
13
13
13
13
13
13
13
13
13
14
14
14
14
14
14
14
14
14
14
14
14
14
1
2
2
3
4
4
9
9
10
10
1
3
4
4
5
5
6
6
7
7
1
1
2
2
3
4
4
5
5
6
6
7
7
8
8
10
10
11
11
1
1
2
2
3
4
4
5
5
6
6
7
7
10
10
9
8
8
7
3
2
2
1
12
9
9
8
8
7
7
6
6
5
13
12
12
11
10
10
9
9
8
8
7
7
6
6
5
4
3
3
2
14
13
13
12
12
11
10
10
9
9
8
8
7
12
12
12
12
12
12
12
12
12
12
13
13
13
13
13
13
13
13
13
13
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
15
15
15
15
15
15
15
15
15
15
15
15
15
1
2
2
3
4
4
9
9
10
10
1
3
4
4
5
5
6
6
7
7
1
1
2
2
3
4
4
5
5
6
6
7
7
8
8
10
10
11
11
1
1
2
2
3
4
4
5
5
6
6
7
7
obs. frequency
11
11
10
9
9
8
4
3
3
2
13
10
10
9
9
8
8
7
7
6
14
13
13
12
11
11
10
10
9
9
8
8
7
7
6
5
4
4
3
15
14
14
13
13
12
11
11
10
10
9
9
8
45729.280
45363.260
45414.300
45382.860
45385.190
45385.190
45436.280
45436.280
45451.860
45451.860
48728.540
49164.220
49166.580
49166.580
49173.060
49173.060
49182.250
49182.250
49193.360
49193.360
52472.530
53342.040
52917.260
52998.400
52946.420
52947.870
52947.870
52954.620
52954.620
52964.400
52964.400
52976.290
52976.290
52990.360
52990.360
53024.700
53024.700
53045.140
53045.140
56216.750
57146.700
56693.170
56792.890
56727.020
56729.040
56729.040
56736.020
56736.020
56746.140
56746.140
56759.100
56759.100
obs.- weight
calc.
0.010
0.099
-0.071
0.285
0.136
0.133
-0.086
-0.086
-0.200
-0.200
0.221
-0.389
-0.007
-0.012
0.004
0.004
0.142
0.142
0.044
0.044
-0.279
-0.005
-0.140
-0.069
-0.285
-0.115
-0.124
-0.045
-0.045
0.142
0.142
0.059
0.059
-0.012
-0.012
-0.115
-0.115
0.102
0.102
0.270
-0.209
-0.292
-0.029
0.146
-0.198
-0.213
-0.046
-0.046
-0.026
-0.026
0.217
0.217
0.20
0.15
0.10
0.15
0.15
0.15
0.20
0.20
0.20
0.20
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.10
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
0.10
0.10
0.10
0.15
0.20
0.15
0.20
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
t
0.0
0.6
-0.6
1.6
0.8
0.8
-0.4
-0.4
-0.9
-0.9
1.4
-2.2
-0.0
-0.1
0.0
0.0
1.2
1.2
0.3
0.3
-3.0
-0.0
-1.2
-0.6
-2.5
-1.0
-1.1
-0.4
-0.4
1.2
1.2
0.5
0.5
-0.1
-0.1
-1.0
-1.0
1.0
1.0
1.7
-1.0
-1.7
-0.1
0.8
-1.7
-1.8
-0.4
-0.4
-0.2
-0.2
1.9
1.9
distortion corrections
total
higher
fixed
-6.270
-2.968
-3.157
1.138
6.979
6.979
61.105
61.105
76.924
76.924
-6.032
0.026
6.355
6.355
14.474
14.474
24.392
24.392
36.111
36.111
-7.677
-10.275
-6.104
-6.511
-1.378
5.440
5.440
14.180
14.180
24.854
24.854
37.466
37.466
52.016
52.016
86.935
86.935
107.304
107.304
-9.582
-12.770
-8.113
-8.686
-3.083
4.212
4.212
13.572
13.572
25.001
25.001
38.504
38.504
-3.4E-3
-0.013
-0.013
-0.030
-0.054
-0.054
-0.272
-0.272
-0.336
-0.336
-4.3E-3
-0.038
-0.068
-0.068
-0.107
-0.107
-0.154
-0.154
-0.209
-0.209
-5.4E-3
-5.4E-3
-0.021
-0.021
-0.048
-0.085
-0.085
-0.133
-0.133
-0.192
-0.192
-0.261
-0.261
-0.341
-0.341
-0.533
-0.533
-0.645
-0.645
-6.6E-3
-6.6E-3
-0.026
-0.026
-0.059
-0.105
-0.105
-0.164
-0.164
-0.236
-0.236
-0.321
-0.321
-0.782
0.025
-0.141
-0.025
-0.013
-0.013
-2.4E-3
-2.4E-3
-1.5E-3
-1.5E-3
1.102
-0.037
-0.019
-0.020
-0.013
-0.013
-9.3E-3
-9.3E-3
-7.0E-3
-7.0E-3
1.387
-1.212
0.055
-0.302
-0.053
-0.028
-0.028
-0.018
-0.018
-0.013
-0.013
-0.010
-0.010
-7.7E-3
-7.7E-3
-4.5E-3
-4.5E-3
-3.1E-3
-3.1E-3
1.720
-1.471
0.079
-0.424
-0.063
-0.039
-0.039
-0.025
-0.025
-0.018
-0.018
-0.014
-0.014
14
14
14
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
18
8
8
1
1
2
2
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
1
2
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
2
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
2
7
6
15
14
14
13
12
11
11
10
10
9
9
8
8
7
7
6
6
5
5
4
16
14
13
13
12
12
11
11
10
10
9
9
8
8
7
7
6
6
5
15
14
14
14
13
12
12
11
11
10
10
9
9
8
8
7
7
6
6
5
16
15
15
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
19
8
8
1
1
2
2
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
1
2
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
2
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
2
8
7
16
15
15
14
13
12
12
11
11
10
10
9
9
8
8
7
7
6
6
5
17
15
14
14
13
13
12
12
11
11
10
10
9
9
8
8
7
7
6
16
15
15
15
14
13
13
12
12
11
11
10
10
9
9
8
8
7
7
6
17
56774.250
56774.250
59959.400
60950.760
60468.700
60589.000
60510.520
60510.520
60517.300
60517.300
60527.870
60527.870
60541.390
60541.390
60557.370
60557.370
60575.800
60575.800
60596.180
60596.180
60619.300
60619.300
63701.310
64387.020
64293.350
64291.200
64291.200
64298.170
64298.170
64309.170
64309.170
64323.410
64323.410
64340.270
64340.270
64359.840
64359.840
64381.610
64381.610
64405.900
64405.900
68186.630
68075.900
68072.210
68072.210
68079.160
68079.150
68090.160
68090.160
68105.300
68105.300
68122.900
68122.900
68143.370
68143.370
68166.560
68166.560
68192.230
68192.230
68220.620
68220.620
71988.210
0.293
0.293
0.111
0.115
-0.053
-0.064
0.186
0.162
0.056
0.056
0.057
0.057
0.139
0.139
0.127
0.127
0.158
0.158
-0.194
-0.194
-0.096
-0.096
0.121
0.063
-0.163
-0.061
-0.099
-0.013
-0.013
-0.013
-0.013
0.092
0.092
0.060
0.060
0.155
0.155
-0.041
-0.041
-0.160
-0.160
-0.000
-0.119
0.200
0.200
0.292
0.282
-0.097
-0.097
0.236
0.236
0.061
0.061
-0.005
-0.005
-0.006
-0.006
-0.122
-0.122
-0.077
-0.077
0.111
0.15
0.15
0.20
0.15
0.10
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
0.15
0.15
0.20
0.10
0.10
0.15
0.15
0.10
0.10
0.15
0.15
0.15
0.15
0.10
0.10
0.15
0.15
0.10
0.10
0.15
0.15
0.10
0.15
0.10
0.10
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
1.7
1.7
0.5
0.8
-0.5
-0.4
1.1
0.9
0.5
0.5
0.5
0.5
1.2
1.2
0.7
0.7
0.9
0.9
-1.7
-1.7
-0.6
-0.6
0.6
0.6
-1.4
-0.3
-0.6
-0.1
-0.1
-0.1
-0.1
0.5
0.5
0.5
0.5
0.9
0.9
-0.4
-0.4
-0.9
-0.9
-0.0
-0.7
1.7
1.7
1.7
1.6
-0.8
-0.8
1.3
1.3
0.5
0.5
-0.0
-0.0
-0.1
-0.1
-1.1
-1.1
-0.7
-0.7
1.3
54.082
54.082
-11.762
-15.623
-10.444
-11.232
2.649
2.649
12.628
12.628
24.811
24.811
39.203
39.203
55.806
55.806
74.621
74.621
95.648
95.648
118.888
118.888
-14.234
-14.178
-7.580
0.726
0.726
11.326
11.326
24.261
24.261
39.540
39.540
57.166
57.166
77.139
77.139
99.460
99.460
124.130
124.130
-17.554
-10.390
-1.578
-1.578
9.641
9.641
23.328
23.328
39.493
39.493
58.138
58.138
79.266
79.266
102.878
102.878
128.973
128.973
157.554
157.554
-21.391
-0.420
-0.420
-8.1E-3
-8.1E-3
-0.032
-0.031
-0.127
-0.127
-0.199
-0.199
-0.287
-0.287
-0.390
-0.390
-0.509
-0.509
-0.645
-0.645
-0.796
-0.796
-0.963
-0.963
-9.7E-3
-0.038
-0.086
-0.153
-0.153
-0.239
-0.239
-0.344
-0.344
-0.468
-0.468
-0.611
-0.611
-0.773
-0.773
-0.955
-0.955
-1.155
-1.155
-0.044
-0.102
-0.181
-0.181
-0.283
-0.283
-0.408
-0.408
-0.555
-0.555
-0.725
-0.725
-0.918
-0.918
-1.133
-1.133
-1.371
-1.371
-1.632
-1.632
-0.052
-0.011
-0.011
2.105
-1.760
0.110
-0.581
-0.053
-0.053
-0.035
-0.035
-0.025
-0.025
-0.019
-0.019
-0.015
-0.015
-0.012
-0.012
-9.5E-3
-9.5E-3
-7.5E-3
-7.5E-3
2.548
-0.781
-0.143
-0.071
-0.071
-0.046
-0.046
-0.033
-0.033
-0.025
-0.025
-0.020
-0.020
-0.016
-0.016
-0.013
-0.013
-0.010
-0.010
-1.030
-0.192
-0.093
-0.093
-0.061
-0.061
-0.044
-0.044
-0.033
-0.033
-0.026
-0.026
-0.021
-0.021
-0.017
-0.017
-0.014
-0.014
-0.012
-0.012
-1.336
15
18
18
18
18
18
18
18
18
18
18
18
18
18
18
19
19
19
19
19
19
19
19
19
19
19
4
4
5
5
6
6
7
7
8
8
10
10
11
11
3
4
4
6
6
8
8
10
10
11
11
15
14
14
13
13
12
12
11
11
10
9
8
8
7
16
16
15
14
13
12
11
10
9
9
8
19
19
19
19
19
19
19
19
19
19
19
19
19
19
20
20
20
20
20
20
20
20
20
20
20
4
4
5
5
6
6
7
7
8
8
10
10
11
11
3
4
4
6
6
8
8
10
10
11
11
16
15
15
14
14
13
13
12
12
11
10
9
9
8
17
17
16
15
14
13
12
11
10
10
9
rms deviation:
71852.380
71852.380
71859.160
71859.160
71870.970
71870.970
71886.500
71886.500
71905.160
71905.160
71951.070
71951.070
71978.130
71978.130
75641.160
75632.880
75632.880
75651.520
75651.520
75687.170
75687.170
75735.380
75735.380
75763.660
75763.660
-0.187
-0.269
-0.124
-0.125
-0.049
-0.049
0.031
0.031
0.052
0.052
-0.026
-0.026
-0.118
-0.118
-0.361
-0.040
-0.158
0.070
0.070
0.171
0.171
0.161
0.161
-0.069
-0.069
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
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
-1.6
-2.4
-1.1
-1.1
-0.4
-0.4
0.2
0.2
0.4
0.4
-0.2
-0.2
-0.7
-0.7
-2.1
-0.4
-1.4
0.6
0.6
1.5
1.5
1.5
1.5
-0.7
-0.7
-4.287
-4.288
7.552
7.552
21.990
21.990
39.037
39.037
58.700
58.700
105.878
105.878
133.395
133.395
-17.273
-7.424
-7.426
20.222
20.222
58.828
58.828
108.437
108.437
137.372
137.372
-0.213
-0.213
-0.333
-0.333
-0.480
-0.480
-0.653
-0.653
-0.853
-0.853
-1.333
-1.333
-1.613
-1.613
-0.140
-0.249
-0.249
-0.560
-0.560
-0.995
-0.995
-1.555
-1.555
-1.881
-1.881
-0.121
-0.122
-0.079
-0.079
-0.056
-0.056
-0.043
-0.043
-0.034
-0.034
-0.023
-0.023
-0.019
-0.019
-0.333
-0.155
-0.156
-0.072
-0.072
-0.043
-0.043
-0.029
-0.029
-0.024
-0.024
1.1821
Rotational constants (MHz) and kappa:
18058
1921.7815
+10
0.0051
1859.4060
0.0047
-0.992299
0.000004
Inertial constants and defect (uÅ**2):
27.987
262.97426
+0.015
0.00070
271.79599
0.00069
-19.16
0.02
0.118
fixed
0.3
fixed
0
fixed
0
fixed
Quartic distortion constants:
0.91529
-34.829
+0.0040
0.041
454
fixed
Sextic and higher distortion constants:
0
-0.4859
0
+fixed
0.065
fixed
0
fixed
0
Fixed
Significant Digits and Correlation Matrix:
5
0.460
8
-0.505
-0.558
8
-0.132
0.490
0.411
5
0.013
0.416
0.305
0.720
5
-0.065
0.403
0.325
0.782
0.972
4
16
TABLE 7S: Microwave Spectrum of the First Excited State of the C2-C6
Torsional Vibration of Conformer I of H2C=CHCH280SeH
Total number accepted transitions:
Transition
12
12
12
12
12
12
13
13
13
13
13
13
13
13
13
13
14
14
14
14
14
14
14
14
15
15
15
15
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
6
6
7
7
11
11
5
5
6
6
7
7
8
8
9
9
4
4
5
5
6
6
7
7
4
4
5
5
6
6
7
7
9
9
11
11
4
4
5
5
6
6
7
7
9
9
7
6
6
5
2
1
9
8
8
7
7
6
6
5
5
4
11
10
10
9
9
8
8
7
12
11
11
10
10
9
9
8
7
6
5
4
13
12
12
11
11
10
10
9
8
7
13
13
13
13
13
13
14
14
14
14
14
14
14
14
14
14
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
17
6
6
7
7
11
11
5
5
6
6
7
7
8
8
9
9
4
4
5
5
6
6
7
7
4
4
5
5
6
6
7
7
9
9
11
11
4
4
5
5
6
6
7
7
9
9
obs. frequency
8
7
7
6
3
2
10
9
9
8
8
7
7
6
6
5
12
11
11
10
10
9
9
8
13
12
12
11
11
10
10
9
8
7
6
5
14
13
13
12
12
11
11
10
9
8
49222.230
49222.230
49233.320
49233.320
49296.000
49296.000
52998.400
52998.400
53007.580
53007.580
53019.560
53019.560
53033.690
53033.690
53049.410
53049.410
56776.290
56776.290
56783.040
56783.040
56792.890
56792.890
56805.430
56805.430
60560.650
60560.650
60567.400
60567.400
60577.700
60577.700
60591.070
60591.070
60624.800
60624.800
60667.290
60667.290
64344.650
64344.650
64351.360
64351.360
64362.160
64362.160
64376.170
64376.170
64412.020
64412.020
98
obs.- weight
calc.
-0.246
-0.246
-0.131
-0.131
-0.202
-0.202
0.019
0.019
-0.199
-0.199
0.048
0.048
0.319
0.319
0.150
0.150
0.030
0.015
0.092
0.092
0.040
0.040
0.107
0.107
0.124
0.101
0.100
0.100
0.027
0.027
0.206
0.206
0.172
0.172
-0.295
-0.295
0.020
-0.016
-0.063
-0.064
-0.069
-0.069
0.052
0.052
0.164
0.164
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
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.15
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
t
-1.9
-1.9
-0.7
-0.7
-1.0
-1.0
0.1
0.1
-1.5
-1.5
0.4
0.4
1.6
1.6
1.2
1.2
0.2
0.1
0.7
0.7
0.3
0.3
0.8
0.8
0.6
0.5
0.8
0.8
0.1
0.1
1.0
1.0
1.3
1.3
-2.4
-2.4
0.1
-0.1
-0.5
-0.5
-0.3
-0.3
0.4
0.4
1.3
1.3
distortion corrections
total
fixed
23.877
23.877
35.355
35.355
98.920
98.920
13.889
13.889
24.352
24.352
36.714
36.714
50.977
50.977
67.140
67.140
4.130
4.130
13.312
13.312
24.524
24.524
37.770
37.770
2.611
2.611
12.409
12.409
24.371
24.371
38.502
38.502
73.277
73.277
116.741
116.741
0.742
0.742
11.159
11.159
23.872
23.872
38.888
38.888
75.838
75.838
-9.2E-3
-9.2E-3
-6.9E-3
-6.9E-3
-1.7E-3
-1.7E-3
-0.018
-0.018
-0.013
-0.013
-9.9E-3
-9.9E-3
-7.6E-3
-7.6E-3
-5.9E-3
-5.9E-3
-0.038
-0.038
-0.025
-0.025
-0.018
-0.018
-0.014
-0.014
-0.052
-0.052
-0.034
-0.034
-0.025
-0.025
-0.019
-0.019
-0.012
-0.012
-7.4E-3
-7.4E-3
-0.070
-0.070
-0.046
-0.046
-0.033
-0.033
-0.025
-0.025
-0.016
-0.016
17
16
16
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
11
11
4
4
5
5
6
6
7
7
8
8
9
9
11
11
12
12
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
13
13
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
6
5
14
13
13
12
12
11
11
10
10
9
9
8
7
6
6
5
15
14
14
13
13
12
12
11
11
10
10
9
9
8
8
7
5
5
16
15
15
14
14
13
13
12
12
11
11
10
10
9
9
8
17
17
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
11
11
4
4
5
5
6
6
7
7
8
8
9
9
11
11
12
12
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
13
13
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
rms deviation:
7
6
15
14
14
13
13
12
12
11
11
10
10
9
8
7
7
6
16
15
15
14
14
13
13
12
12
11
11
10
10
9
9
8
6
6
17
16
16
15
15
14
14
13
13
12
12
11
11
10
10
9
64457.380
64457.380
68128.470
68128.470
68135.240
68135.240
68146.280
68146.280
68161.130
68161.130
68178.710
68178.710
68198.900
68198.900
68246.800
68246.800
68274.960
68274.960
71912.340
71912.340
71918.970
71918.970
71930.370
71930.370
71945.520
71945.520
71963.910
71963.910
71985.350
71985.350
72009.380
72009.380
72036.000
72036.000
72097.450
72097.450
75696.170
75696.170
75702.060
75702.060
75713.870
75713.870
75729.920
75729.920
75749.480
75749.480
75771.450
75771.450
75796.870
75796.870
75824.950
75824.950
-0.050
-0.050
-0.093
-0.147
-0.063
-0.063
-0.224
-0.224
0.062
0.062
0.158
0.158
0.146
0.146
-0.133
-0.133
0.144
0.144
0.029
-0.051
0.046
0.046
-0.109
-0.109
-0.174
-0.174
-0.138
-0.138
0.047
0.047
0.046
0.046
-0.073
-0.073
-0.075
-0.075
0.305
0.192
-0.212
-0.213
-0.268
-0.268
-0.058
-0.058
0.294
0.294
-0.033
-0.033
0.145
0.145
0.119
0.119
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
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
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
0.15
0.15
0.15
0.15
-0.3
-0.3
-0.8
-1.2
-0.5
-0.5
-1.1
-1.1
0.5
0.5
0.8
0.8
1.1
1.1
-1.1
-1.1
0.8
0.8
0.2
-0.4
0.4
0.4
-0.8
-0.8
-1.3
-1.3
-1.1
-1.1
0.4
0.4
0.2
0.2
-0.6
-0.6
-0.4
-0.4
2.8
1.8
-1.7
-1.7
-1.4
-1.4
-0.5
-0.5
2.3
2.3
-0.3
-0.3
0.7
0.7
0.6
0.6
122.019
122.019
-1.498
-1.498
9.539
9.539
23.004
23.004
38.905
38.905
57.247
57.247
78.031
78.031
126.930
126.930
155.046
155.046
-4.131
-4.133
7.527
7.527
21.745
21.745
38.532
38.532
57.895
57.895
79.835
79.835
104.354
104.354
131.452
131.452
193.388
193.388
-7.182
-7.184
5.102
5.102
20.073
20.073
37.748
37.748
58.132
58.132
81.228
81.228
107.039
107.039
135.564
135.564
-0.010
-0.010
-0.092
-0.093
-0.060
-0.060
-0.043
-0.043
-0.033
-0.033
-0.026
-0.026
-0.021
-0.021
-0.014
-0.014
-0.011
-0.011
-0.119
-0.120
-0.078
-0.078
-0.056
-0.056
-0.042
-0.042
-0.033
-0.033
-0.027
-0.027
-0.022
-0.022
-0.019
-0.019
-0.013
-0.013
-0.153
-0.155
-0.100
-0.100
-0.071
-0.071
-0.054
-0.054
-0.043
-0.043
-0.035
-0.035
-0.029
-0.029
-0.024
-0.024
1.3336
18
Rotational constants (MHz) and kappa:
18144
1923.2029
+fixed
0.12
1861.1320
0.12
-0.99238
0.00003
Inertial constants and defect (uÅ**2):
27.854
262.77990
+fixed
0.017
271.54392
0.018
-19.09
0.03
0.118
fixed
0.3
fixed
Quartic distortion constants:
0.89806
-33.952
+0.0038
0.020
454
fixed
Significant Digits and Correlation Matrix:
8
-0.999
8
0.537
-0.510
5
-0.799
0.804
-0.468
5
19
TABLE 8S: Microwave Spectrum of the First Excited State of the C6-Se9
Torsional Vibration of Conformer I of H2C=CHCH280SeH
Total number of accepted transitions:
Transition
11
11
12
12
12
12
13
13
13
13
14
14
14
14
14
14
14
14
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
18
18
4
4
4
4
6
6
6
6
7
7
4
4
5
5
6
6
7
7
4
4
5
5
6
6
7
7
4
4
5
5
6
6
7
7
9
9
4
4
5
5
6
6
7
7
4
4
8
7
9
8
7
6
8
7
7
6
11
10
10
9
9
8
8
7
12
11
11
10
10
9
9
8
13
12
12
11
11
10
10
9
8
7
14
13
13
12
12
11
11
10
15
14
12
12
13
13
13
13
14
14
14
14
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
19
19
4
4
4
4
6
6
6
6
7
7
4
4
5
5
6
6
7
7
4
4
5
5
6
6
7
7
4
4
5
5
6
6
7
7
9
9
4
4
5
5
6
6
7
7
4
4
obs. frequency
9
8
10
9
8
7
9
8
8
7
12
11
11
10
10
9
9
8
13
12
12
11
11
10
10
9
14
13
13
12
12
11
11
10
9
8
15
14
14
13
13
12
12
11
16
15
45353.890
45353.890
49133.080
49133.080
49148.470
49148.470
52928.120
52928.120
52940.040
52940.040
56690.470
56690.470
56697.450
56697.450
56707.570
56707.570
56719.880
56719.880
60468.700
60468.700
60475.930
60475.930
60486.690
60486.690
60499.700
60499.700
64247.400
64247.400
64254.270
64254.270
64265.400
64265.400
64279.170
64279.170
64314.520
64314.520
68025.400
68025.400
68032.350
68032.350
68043.880
68043.880
68058.270
68058.270
71803.410
71803.410
60
obs.- weight
calc.
-0.342
-0.345
-0.082
-0.086
0.024
0.024
0.093
0.093
0.315
0.315
-0.111
-0.123
0.020
0.020
0.201
0.201
0.067
0.067
-0.347
-0.367
-0.096
-0.096
0.235
0.235
0.073
0.073
0.064
0.034
-0.113
-0.113
0.131
0.131
0.021
0.021
-0.200
-0.200
-0.034
-0.079
-0.135
-0.136
0.086
0.086
-0.091
-0.091
0.080
0.014
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
0.15
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
t
-1.6
-1.6
-0.4
-0.4
0.1
0.1
0.7
0.7
2.3
2.3
-0.8
-0.9
0.1
0.1
1.4
1.4
0.5
0.5
-2.5
-2.6
-0.7
-0.7
1.1
1.1
0.5
0.5
0.5
0.2
-0.8
-0.8
0.9
0.9
0.1
0.1
-2.6
-2.6
-0.2
-0.6
-0.9
-0.9
0.6
0.6
-0.6
-0.6
0.6
0.1
distortion corrections
total
fixed
6.724
6.724
6.113
6.113
23.646
23.646
24.105
24.105
36.374
36.374
4.021
4.021
13.133
13.133
24.261
24.261
37.407
37.407
2.497
2.497
12.221
12.221
24.093
24.093
38.117
38.117
0.624
0.624
10.962
10.962
23.578
23.578
38.480
38.480
75.152
75.152
-1.619
-1.620
9.333
9.333
22.695
22.695
38.476
38.476
-4.256
-4.257
-0.013
-0.013
-0.018
-0.018
-8.8E-3
-8.8E-3
-0.012
-0.012
-9.5E-3
-9.5E-3
-0.037
-0.037
-0.024
-0.024
-0.017
-0.017
-0.013
-0.013
-0.050
-0.050
-0.033
-0.033
-0.023
-0.023
-0.018
-0.018
-0.067
-0.067
-0.044
-0.044
-0.031
-0.031
-0.024
-0.024
-0.015
-0.015
-0.088
-0.088
-0.057
-0.057
-0.041
-0.041
-0.031
-0.031
-0.114
-0.115
20
18
18
18
18
18
18
19
19
19
19
19
19
19
19
5
5
6
6
7
7
4
4
5
5
6
6
7
7
14
13
13
12
12
11
16
15
15
14
14
13
13
12
19
19
19
19
19
19
20
20
20
20
20
20
20
20
5
5
6
6
7
7
4
4
5
5
6
6
7
7
15
14
14
13
13
12
17
16
16
15
15
14
14
13
rms deviation:
71810.280
71810.280
71822.040
71822.040
71837.270
71837.270
75581.270
75581.270
75588.020
75588.020
75599.870
75599.870
75615.570
75615.570
-0.037
-0.038
0.029
0.029
0.026
0.026
0.259
0.164
0.156
0.156
-0.033
-0.033
-0.209
-0.209
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
0.2
0.2
0.2
0.2
2.3
1.5
1.1
1.1
-0.3
-0.3
-1.6
-1.6
7.313
7.313
21.422
21.422
38.083
38.083
-7.309
-7.311
4.880
4.880
19.737
19.737
37.278
37.278
-0.074
-0.074
-0.053
-0.053
-0.040
-0.040
-0.146
-0.148
-0.095
-0.095
-0.068
-0.068
-0.051
-0.051
1.4922
Rotational constants (MHz) and kappa:
17904
1918.6855
+fixed
0.23
1859.9886
0.23
-0.99268
0.00006
Inertial constants and defect (uﾅ**2):
28.227
263.39861
+fixed
0.031
271.71084
0.034
-19.91
0.06
0.118
fixed
0.3
fixed
Quartic distortion constants:
0.89719
-33.697
+0.0058
0.077
454
fixed
Significant Digits and Correlation Matrix:
8
-1.000
8
0.673
-0.654
5
-0.865
0.871
-0.554
5
21
TABLE 9S: Microwave Spectrum of the First Excited State of the Lowest Bending
Vibration of Conformer I of H2C=CHCH280SeH
Total number of accepted transitions:
Transition
11 4 8 12 4 9
11 4 7 12 4 8
12 2 11 13 2 12
12 3 10 13 3 11
12 4 9 13 4 10
12 4 8 13 4 9
12 5 8 13 5 9
12 5 7 13 5 8
12 6 7 13 6 8
12 6 6 13 6 7
12 8 5 13 8 6
12 8 4 13 8 5
13 2 12 14 2 13
13 3 11 14 3 12
13 4 10 14 4 11
13 4 9 14 4 10
13 6 8 14 6 9
13 6 7 14 6 8
13 7 7 14 7 8
13 7 6 14 7 7
13 8 6 14 8 7
13 8 5 14 8 6
14 2 13 15 2 14
14 4 11 15 4 12
14 4 10 15 4 11
14 5 10 15 5 11
14 5 9 15 5 10
14 6 9 15 6 10
14 6 8 15 6 9
14 7 8 15 7 9
14 7 7 15 7 8
14 13 2 15 13 3
14 13 1 15 13 2
15 2 14 16 2 15
15 4 12 16 4 13
15 4 11 16 4 12
15 5 11 16 5 12
15 5 10 16 5 11
15 6 10 16 6 11
15 6 9 16 6 10
15 7 9 16 7 10
15 7 8 16 7 9
15 9 7 16 9 8
15 9 6 16 9 7
16 4 13 17 4 14
16 4 12 17 4 13
obs. frequency
45314.010
45314.010
49063.110
49086.340
49089.560
49089.560
49096.190
49096.190
49105.960
49105.960
49130.840
49130.840
52833.660
52862.320
52864.740
52864.740
52881.720
52881.720
52894.860
52894.860
52909.450
52909.450
56603.640
56640.250
56640.250
56647.390
56647.390
56657.820
56657.820
56671.250
56671.250
56799.870
56799.870
60372.920
60415.420
60415.420
60422.620
60422.620
60433.840
60433.840
60447.730
60447.730
60483.610
60483.610
64190.170
64190.170
83
obs.- weight
calc.
0.095
0.091
0.110
0.071
0.082
0.077
-0.096
-0.096
0.203
0.203
-0.387
-0.387
-0.087
0.401
-0.156
-0.165
-0.278
-0.278
0.345
0.345
0.166
0.166
-0.118
0.093
0.078
0.001
0.001
-0.168
-0.168
-0.049
-0.049
-0.016
-0.016
-0.061
0.171
0.146
0.022
0.022
0.130
0.130
-0.063
-0.063
-0.165
-0.165
0.008
-0.029
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
0.15
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.20
0.15
0.15
0.10
0.10
0.10
0.10
0.10
0.10
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
0.15
0.15
t
0.8
0.7
0.6
0.4
0.4
0.4
-0.5
-0.5
1.0
1.0
-2.0
-2.0
-0.9
2.1
-0.8
-0.8
-2.2
-2.2
2.7
2.7
0.9
0.9
-0.5
0.5
0.4
0.0
0.0
-1.3
-1.3
-0.4
-0.4
-0.1
-0.1
-0.4
1.3
1.2
0.2
0.2
1.0
1.0
-0.5
-0.5
-0.9
-0.9
0.0
-0.2
distortion corrections
total
fixed
7.245
7.245
-4.610
0.008
6.599
6.599
15.062
15.062
25.401
25.401
51.713
51.713
-6.395
-1.451
5.652
5.652
25.905
25.905
39.062
39.062
54.242
54.242
-8.494
4.380
4.380
14.152
14.152
26.085
26.085
40.183
40.183
170.286
170.286
-10.930
2.760
2.759
13.187
13.187
25.919
25.919
40.958
40.958
77.970
77.970
0.768
0.767
-0.013
-0.013
0.038
-0.032
-0.020
-0.020
-0.013
-0.013
-9.3E-3
-9.3E-3
-5.3E-3
-5.3E-3
0.055
-0.045
-0.028
-0.028
-0.013
-0.013
-0.010
-0.010
-7.7E-3
-7.7E-3
0.079
-0.039
-0.039
-0.026
-0.026
-0.018
-0.018
-0.014
-0.014
-2.1E-3
-2.1E-3
0.110
-0.053
-0.053
-0.035
-0.035
-0.025
-0.025
-0.019
-0.019
-0.012
-0.012
-0.071
-0.071
22
16
16
16
16
16
16
16
16
17
17
17
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
5
5
6
6
7
7
9
9
2
4
4
5
5
6
6
7
7
8
8
4
4
6
6
7
7
8
8
9
9
5
5
6
6
7
7
8
8
12
11
11
10
10
9
8
7
16
14
13
13
12
12
11
11
10
10
9
15
14
13
12
12
11
11
10
10
9
15
14
14
13
13
12
12
11
17
17
17
17
17
17
17
17
18
18
18
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
5
5
6
6
7
7
9
9
2
4
4
5
5
6
6
7
7
8
8
4
4
6
6
7
7
8
8
9
9
5
5
6
6
7
7
8
8
rms deviation:
13
12
12
11
11
10
9
8
17
15
14
14
13
13
12
12
11
11
10
16
15
14
13
13
12
12
11
11
10
16
15
15
14
14
13
13
12
64197.480
64197.480
64209.100
64209.100
64223.960
64223.960
64262.150
64262.150
67908.940
67964.800
67964.800
67972.320
67972.320
67984.440
67984.440
67999.590
67999.590
68018.370
68018.370
71739.150
71739.150
71759.130
71759.130
71775.370
71775.370
71794.870
71794.870
71817.660
71817.660
75521.030
75521.030
75533.350
75533.350
75550.660
75550.660
75571.060
75571.060
-0.077
-0.078
-0.045
-0.045
-0.019
-0.019
0.079
0.079
0.077
-0.081
-0.137
0.069
0.069
0.164
0.164
-0.247
-0.247
-0.116
-0.116
-0.244
-0.327
0.047
0.047
0.022
0.022
-0.059
-0.059
0.078
0.078
0.252
0.252
-0.198
-0.198
0.169
0.169
0.072
0.072
0.10
0.10
0.10
0.10
0.10
0.10
0.15
0.15
0.20
0.15
0.15
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
0.15
0.15
0.20
0.20
0.15
0.15
0.15
0.15
-0.6
-0.6
-0.3
-0.3
-0.1
-0.1
0.4
0.4
0.4
-0.4
-0.7
0.5
0.5
1.3
1.3
-1.3
-1.3
-0.6
-0.6
-2.1
-2.8
0.4
0.4
0.2
0.2
-0.5
-0.5
0.7
0.7
1.3
1.3
-0.8
-0.8
0.9
0.9
0.4
0.4
11.853
11.853
25.383
25.383
41.364
41.364
80.691
80.691
-16.893
-1.620
-1.621
10.125
10.125
24.454
24.454
41.378
41.378
60.900
60.900
-4.428
-4.429
23.110
23.110
40.977
40.977
61.584
61.584
84.936
84.936
5.392
5.392
21.325
21.325
40.136
40.136
61.831
61.831
-0.046
-0.046
-0.033
-0.033
-0.025
-0.025
-0.016
-0.016
0.202
-0.093
-0.094
-0.061
-0.061
-0.044
-0.044
-0.033
-0.033
-0.026
-0.026
-0.121
-0.122
-0.056
-0.056
-0.043
-0.043
-0.034
-0.034
-0.027
-0.027
-0.101
-0.101
-0.072
-0.072
-0.055
-0.055
-0.043
-0.043
1.3225
Rotational constants (MHz) and kappa:
18065
1918.8653
+fixed
0.057
1856.3708
0.057
-0.992289
0.000014
Inertial constants and defect (uÅ**2):
27.976
263.37392
+fixed
0.0078
272.24038
0.0083
-19.11
0.02
0.118
fixed
0.3
fixed
Quartic distortion constants:
0.95715
-36.136
+0.0040
0.022
454
fixed
23
Significant Digits and Correlation Matrix:
8
-0.997
8
0.293
-0.222
5
-0.176
0.193
-0.213
5
24
TABLE 10S: Microwave Spectrum of the Ground Vibration of Conformer I of
H2C=CHCH282SeH
Total number of accepted transitions:
Transition
14
14
14
14
14
14
14
14
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
18
4
4
5
5
6
6
9
9
4
4
5
5
6
6
4
4
5
5
6
6
7
7
8
8
9
9
11
11
12
12
2
4
4
5
5
6
6
7
7
8
8
10
10
11
11
4
11
10
10
9
9
8
6
5
12
11
11
10
10
9
13
12
12
11
11
10
10
9
9
8
8
7
6
5
5
4
15
14
13
13
12
12
11
11
10
10
9
8
7
7
6
15
15
15
15
15
15
15
15
15
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
19
4
4
5
5
6
6
9
9
4
4
5
5
6
6
4
4
5
5
6
6
7
7
8
8
9
9
11
11
12
12
2
4
4
5
5
6
6
7
7
8
8
10
10
11
11
4
obs. frequency
12
11
11
10
10
9
7
6
13
12
12
11
11
10
14
13
13
12
12
11
11
10
10
9
9
8
7
6
6
5
16
15
14
14
13
13
12
12
11
11
10
9
8
8
7
16
56346.950
56346.950
56353.980
56353.980
56364.050
56364.050
56408.520
56408.520
60102.750
60102.750
60109.700
60109.700
60119.800
60119.800
63858.040
63858.040
63865.220
63865.220
63876.150
63876.150
63890.140
63890.140
63906.920
63906.920
63926.130
63926.130
63971.900
63971.900
63998.770
63998.770
67717.960
67613.220
67613.220
67620.340
67620.340
67631.900
67631.900
67646.480
67646.480
67664.000
67664.000
67707.470
67707.470
67732.970
67732.970
71368.130
65
obs.- weight
calc.
-0.048
-0.061
0.079
0.079
0.095
0.095
-0.049
-0.049
0.169
0.148
0.091
0.091
-0.355
-0.355
0.049
0.018
0.141
0.141
0.067
0.067
0.006
0.006
0.037
0.037
-0.038
-0.038
-0.154
-0.154
0.189
0.189
-0.019
0.005
-0.042
0.043
0.043
0.176
0.176
0.012
0.012
-0.117
-0.117
0.015
0.015
-0.022
-0.022
-0.111
0.15
0.15
0.20
0.20
0.20
0.20
0.20
0.20
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
0.15
0.15
0.15
0.15
0.20
0.20
0.20
0.10
0.10
0.15
0.15
0.10
0.10
0.10
0.10
0.15
0.15
0.15
0.15
0.10
0.10
0.10
t
-0.2
-0.3
0.3
0.3
0.4
0.4
-0.2
-0.2
0.9
0.8
0.7
0.7
-2.8
-2.8
0.3
0.1
1.1
1.1
0.5
0.5
0.0
0.0
0.3
0.3
-0.2
-0.2
-0.8
-0.8
0.7
0.7
9.9
0.0
-0.3
0.2
0.2
1.4
1.4
0.1
0.1
-0.6
-0.6
0.1
0.1
-0.2
-0.2
-0.9
distortion corrections
total
fixed
4.213
4.212
13.448
13.448
24.726
24.726
70.843
70.843
2.697
2.697
12.553
12.553
24.585
24.585
0.832
0.832
11.309
11.309
24.096
24.096
39.201
39.201
56.624
56.624
76.369
76.369
122.822
122.822
149.532
149.532
-17.180
-1.405
-1.405
9.696
9.696
23.239
23.239
39.234
39.234
57.684
57.684
101.955
101.955
127.778
127.778
-4.036
-0.037
-0.037
-0.024
-0.024
-0.018
-0.018
-8.2E-3
-8.2E-3
-0.050
-0.051
-0.033
-0.033
-0.024
-0.024
-0.067
-0.068
-0.044
-0.044
-0.032
-0.032
-0.024
-0.024
-0.019
-0.019
-0.015
-0.015
-0.010
-0.010
-8.1E-3
-8.1E-3
-0.992
-0.089
-0.089
-0.058
-0.058
-0.042
-0.042
-0.032
-0.032
-0.025
-0.025
-0.017
-0.017
-0.014
-0.014
-0.115
25
18 4 14 19 4 15
18 5 14 19 5 15
18 5 13 19 5 14
18 6 13 19 6 14
18 6 12 19 6 13
18 7 12 19 7 13
18 7 11 19 7 12
18 8 11 19 8 12
18 8 10 19 8 11
18 9 10 19 9 11
18 9 9 19 9 10
18 10 9 19 10 10
18 10 8 19 10 9
19 4 16 20 4 17
19 4 15 20 4 16
19 5 15 20 5 16
19 5 14 20 5 15
19 9 11 20 9 12
19 9 10 20 9 11
rms deviation:
71368.130
71374.950
71374.950
71387.150
71387.150
71402.660
71402.660
71420.810
71420.810
71442.340
71442.340
71466.880
71466.880
75123.270
75123.270
75129.880
75129.880
75199.940
75199.940
-0.181
-0.297
-0.298
0.091
0.091
0.186
0.186
-0.198
-0.198
-0.097
-0.097
0.236
0.236
0.212
0.112
-0.035
-0.036
-0.083
-0.083
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
-1.5
-2.4
-2.4
0.7
0.7
1.4
1.4
-1.5
-1.5
-0.8
-0.8
1.9
1.9
1.8
1.0
-0.2
-0.2
-0.7
-0.7
-4.037
7.690
7.690
21.990
21.990
38.876
38.876
58.353
58.353
80.423
80.423
105.086
105.086
-7.084
-7.085
5.270
5.270
81.843
81.843
-0.116
-0.075
-0.075
-0.054
-0.054
-0.041
-0.041
-0.032
-0.032
-0.026
-0.026
-0.022
-0.022
-0.148
-0.150
-0.096
-0.096
-0.033
-0.033
1.3202
Rotational constants (MHz) and kappa:
18049
1907.8058
+fixed
0.033
1847.9370
0.033
-0.992609
0.000008
Inertial constants and defect (uÅ**2):
28.000
264.90070
+fixed
0.0045
273.48285
0.0049
-19.418
0.009
0.118
fixed
0.3
fixed
Quartic distortion constants:
0.89919
-34.153
+0.0058
0.018
454
fixed
Significant Digits and Correlation Matrix:
8
-0.972
8
0.227
-0.002
5
-0.373
0.403
-0.115
5
References
(1)
(2)
(3)
Guram, A. S. Synlett 1993, 259.
Riague, E. H.; Guillemin, J.-C. Organometallics 2002, 21, 68.
Watson, J. K. G. Vibrational Spectra and Structure; Elsevier: Amsterdam, 1977;
Vol. 6.
(4)
York, 1964.
Hamilton, W. C. Statistics in Physical Science; The Ronald Press Company: New
26