Microwave and Quantum Chemical Study of
Allyldifluorosilane (H2C=CHCH2SiF2H)
Harald Møllendal,*,ϯ Svein Samdal,ϯ Gamil A. Guirgis,‡ and Charles J. Wurrey§
Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry,
University of Oslo, P. O. Box 1033 Blindern, NO-0315 Oslo, Norway, Department of Chemistry
and Biochemistry, College of Charleston, Charleston, SC 29424, USA, Department of Chemistry,
University of Missouri-Kansas City, Kansas City, MO 64110
Supporting Information
*To whom correspondence should be addressed. Tel: +47 2285 5674; Fax: +47 2285 5441; Email: harald.mollendal@kjemi.uio.no
ϯUniversity
‡College
§
of Oslo
of Charleston
University of Missouri-Kansas City
1
TABLE 1S: B3LYP/6-311++G(3df,3pd) Structures of Four Conformers of
H2CH=CHCH2SiF2H
conformer:
Ia
II
III
IV
bond length (pm)
C1–H2
108.3
108.3
108.3
108.2
C1–H3
108.1
108.1
108.1
108.2
C1–C4
132.8
132.7
132.8
132.7
C4–H5
108.5
108.5
108.6
108.6
C4–C6
150.1
150.1
150.1
150.7
C6–H7
109.4
109.6
109.4
109.8
C6–H8
109.3
109.3
109.3
109.8
C6–Si9
186.1
186.1
186.1
185.6
Si9–H10
146.9
147.1
147.0
147.1
Si9–F11
160.1
160.0
159.8
160.0
Si9–F12
160.0
159.8
160.1
160.0
angles (deg)
H2–C1–H3
116.8
116.9
116.9
116.2
H2–C1–C4
121.9
121.8
121.8
123.0
H3–C1–C4
121.3
121.3
121.3
120.8
C1–C4–H5
118.9
119.0
118.7
118.2
C1–C4–C6
125.3
125.2
125.4
127.2
H5–C4–C6
115.8
115.8
115.9
114.6
2
C4–C6–H7
111.1
110.6
110.7
109.4
C4–C6–H8
111.0
110.9
111.1
109.4
C4–C6–Si9
111.9
113.9
112.6
120.0
H7–C6–H8
107.3
106.9
107.1
104.2
H7–C6–Si9
107.7
106.6
107.3
106.3
H8–C6–Si9
107.7
107.6
107.8
106.3
C6–Si9–H10
114.6
114.1
114.9
112.3
C6–Si9–F11
109.6
109.7
109.8
111.3
C6–Si9–F12
109.6
110.3
109.3
111.3
H10–Si9–F11
108.0
107.7
107.8
107.5
H10–Si9–F12
107.9
107.6
107.8
107.5
F11–Si9–F12
106.9
107.1
106.8
106.7
dihedral angle (deg)
H2–C1–C4–H5
–179.9
179.7
–180.0
180.0
H2–C1–C4–C6
1.9
1.1
1.2
0.0
H3–C1–C4–H5
–0.3
–0.1
–0.1
0.0
H3–C1–C4–C6
–178.5
–178.8
–178.8
180.0
C1–C4–C6–H7
–133.9
–130.7
–133.7
123.2
C1–C4–C6–H8
–14.7
–12.3
–14.8
–123.2
C1–C4–C6–Si9
105.7
109.3
106.2
0.0
H5–C4–C6–H7
47.8
50.6
47.5
–56.8
H5–C4–C6–H8
167.1
169.0
166.5
56.8
H5–C4–C6–Si9
–72.5
–69.5
–72.5
180.0
3
C4–C6–Si9–H10
–61.8
175.0
51.2
180.0
C4–C6–Si9–F11
176.6
54.0
–70.5
59.4
C4–C6–Si9–F12
59.5
–63.8
172.5
–59.4
H7–C6–Si9–H10
175.8
52.6
–70.9
55.3
H7–C6–Si9–F11
54.3
–68.3
167.5
–65.3
H7–C6–Si9–F12
–62.7
173.9
50.5
175.9
H8–C6–Si9–H10
60.4
–61.7
174.0
–55.3
H8–C6–Si9–F11
–61.1
177.4
52.4
–175.9
H8–C6–Si9–F12
–178.2
59.6
–64.6
65.3
a
The MW spectrum of this conformer was assigned.
4
TABLE 2S: B3LYP/6-311++G(3df,3pd) Parameters of Spectroscopic Interest of Four
Conformersa of H2CH=CHCH2SiF2H
conformer
Ib
II
III
IV
rotational constants (MHz)
A
5726.7
4536.2
5716.9
4068.0
B
1564.9
1779.6
1611.3
1934.5
C
1355.1
1587.0
1373.0
1905.0
quartic centrifugal distortion constantsc (kHz)
J
0.474
1.32
0.638
JK
3.87
0.856
1.59
12.6
K
4.19
4.28
3.10
–12.6
J
0.018
0.093
0.129
K
2.28
1.88
2.23
0.880
–0.031
–134.4
dipole moment (10-30 C m)
a
5.8
3.1
5.2
7.0
b
2.5
1.9
3.9
2.8
c
0.4
5.9
1.8
0.0
2.1
10.6
energy differencee (kJ/mol)
E
0.0
2.5
a
Minima on the potential energy hypersurface; see text. b The MW spectrum of this conformer
was assigned. c A-reduction, Ir-representation.1 d For symmetry reasons. e Relative to Conformer
5
I and corrected for the zero-point energy. Electronic energy of Conformer I: −1594 686.46
kJ/mol.
6
TABLE 3S: MP2/6-311++(3df,3pd)a and B3LYP/6311++G(3df,3pd)b Structures of the
Transition State of CH2=CHCH2SiF2H, Conformer V
method:
MP2
B3LYP
bond length (pm)
C1–H2
108.2
108.3
C1–H3
108.0
108.1
C1–C4
133.6
132.8
C4–H5
108.4
108.5
C4–C6
150.6
150.9
C6–H7
109.3
109.5
C6–H8
109.4
109.6
C6–Si9
185.0
185.8
Si9–H10
146.3
146.9
Si9–F11
159.9
160.1
Si9–F12
159.7
159.9
angles (deg)
H2–C1–H3
116.9
116.2
H2–C1–C4
122.4
122.8
H3–C1–C4
120.7
121.0
C1–C4–H5
118.0
118.1
C1–C4–C6
125.6
126.7
H5–C4–C6
116.4
115.2
7
C4–C6–H7
110.0
109.7
C4–C6–H8
110.3
110.0
C4–C6–Si9
115.7
117.6
H7–C6–H8
105.4
104.8
H7–C6–Si9
106.3
106.1
H8–C6–Si9
108.6
107.8
C6–Si9–H10
116.3
116.9
C6–Si9–F11
108.2
107.8
C6–Si9–F12
109.6
110.1
H10–Si9–F11
107.3
107.2
H10–Si9–F12
107.6
107.5
F11–Si9–F12
107.3
106.9
dihedral angle (deg)
H2–C1–C4–H5
–179.7
–179.8
H2–C1–C4–C6
–0.9
–1.0
H3–C1–C4–H5
–0.1
–0.1
H3–C1–C4–C6
178.7
178.7
C1–C4–C6–H7
150.7
148.7
C1–C4–C6–H8
–93.4
–96.5
C1–C4–C6–Si9
30.4
27.4
H5–C4–C6–H7
–30.5
–32.5
H5–C4–C6–H8
85.4
82.3
H5–C4–C6–Si9
–150.8
–153.8
8
C4–C6–Si9–H10
–61.3
–58.8
C4–C6–Si9–F11
177.9
–179.5
C4–C6–Si9–F12
61.1
64.2
H7–C6–Si9–H10
176.4
178.0
H7–C6–Si9–F11
55.5
57.3
H7–C6–Si9–F12
–61.2
–59.0
H8–C6–Si9–H10
63.4
66.1
H8–C6–Si9–F11
–57.5
–54.6
H8–C6–Si9–F12
–174.2
–170.9
a
MP2 electronic energy relative to conformer I: 13.0 kJ/mol. b B3LYP electronic energy relative
to conformer I: 11.8 kJ/mol
9
TABLE 4S: Fundamental Vibrational Frequencies (cm−1) of Conformer I
1(1)
2(1)
3(1)
4(1)
5(1)
6(1)
7(1)
8(1)
9(1)
10(1)
11(1)
12(1)
13(1)
14(1)
15(1)
16(1)
17(1)
18(1)
19(1)
20(1)
21(1)
22(1)
23(1)
24(1)
25(1)
26(1)
27(1)
28(1)
29(1)
30(1)
Harmonic
3220.0
3142.2
3132.8
3069.4
3021.2
2288.2
1694.7
1463.1
1434.8
1334.5
1217.3
1202.4
1059.6
1028.7
949.6
940.1
923.2
891.9
836.7
826.1
773.7
711.0
599.4
411.2
342.2
300.2
255.1
143.9
79.6
55.1
Anharmonic
3071.9
2996.5
2946.4
2912.0
2888.2
2233.6
1657.0
1423.2
1400.9
1308.2
1197.7
1171.7
1039.5
1015.0
933.0
923.2
913.4
877.0
823.2
814.3
761.1
701.8
597.3
409.0
340.1
296.3
253.8
146.5
59.3
56.4
10
Comments for the Table 5S:
Hamiltonian: Watson’s A-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
11
TABLE 5S: Microwave Spectrum of the Ground Vibrational State of H2C=CHCH2SiF2H
Total number of transitions: 295
Transition
9
9
9
10
10
10
10
10
10
11
11
11
11
11
11
11
11
11
12
12
12
12
12
12
12
12
12
12
12
12
12
12
13
13
13
13
13
13
13
13
13
13
13
13
13
13
14
14
14
14
14
14
14
14
14
4
5
5
5
5
6
6
8
8
4
6
6
7
7
8
8
9
9
4
4
6
6
7
7
8
8
9
9
10
10
11
11
4
4
6
6
7
7
8
8
9
9
10
10
11
11
4
4
5
6
6
7
7
9
9
6
5
4
6
5
5
4
3
2
8
6
5
5
4
4
3
3
2
9
8
7
6
6
5
5
4
4
3
3
2
2
1
10
9
8
7
7
6
6
5
5
4
4
3
3
2
11
10
10
9
8
8
7
6
5
10
10
10
11
11
11
11
11
11
12
12
12
12
12
12
12
12
12
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
14
15
15
15
15
15
15
15
15
15
4
5
5
5
5
6
6
8
8
4
6
6
7
7
8
8
9
9
4
4
6
6
7
7
8
8
9
9
10
10
11
11
4
4
6
6
7
7
8
8
9
9
10
10
11
11
4
4
5
6
6
7
7
9
9
obs. frequency
7
6
5
7
6
6
5
4
3
9
7
6
6
5
5
4
4
3
10
9
8
7
7
6
6
5
5
4
4
3
3
2
11
10
9
8
8
7
7
6
6
5
5
4
4
3
12
11
11
10
9
9
8
7
6
29856.280
29826.580
29826.580
32820.460
32820.460
32797.710
32797.710
32774.000
32774.000
35864.840
35788.570
35788.570
35770.700
35770.700
35758.730
35758.730
35750.140
35750.140
38874.630
38911.700
38782.640
38782.640
38759.270
38759.270
38744.320
38744.320
38733.580
38733.580
38725.720
38725.720
38719.380
38719.380
41887.360
41948.520
41778.100
41778.100
41750.320
41750.320
41731.520
41731.520
41718.390
41718.390
41708.700
41708.700
41700.750
41700.750
44901.960
44999.880
44833.550
44777.480
44777.480
44742.860
44742.860
44704.180
44704.180
obs.- weight
calc.
0.102
0.350
0.235
-0.081
-0.367
0.038
0.034
-0.386
-0.386
-0.236
-0.105
-0.116
-0.013
-0.013
-0.041
-0.041
-0.064
-0.064
-0.190
0.244
0.494
0.464
-0.177
-0.177
-0.119
-0.119
-0.173
-0.173
0.062
0.062
0.190
0.190
-0.009
-0.146
-0.201
-0.271
0.245
0.244
0.021
0.021
0.035
0.035
0.226
0.226
0.099
0.099
0.125
-0.247
0.236
0.125
-0.029
0.108
0.105
0.087
0.087
0.20
0.15
0.15
0.25
0.25
0.25
0.25
0.20
0.20
0.30
0.15
0.15
0.15
0.15
0.15
0.15
0.20
0.20
0.10
0.25
0.20
0.20
0.30
0.30
0.10
0.10
0.10
0.10
0.10
0.10
0.20
0.20
0.10
0.30
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.10
0.20
0.20
0.20
0.20
0.15
0.20
0.20
0.10
0.10
0.40
0.40
0.15
0.15
t
0.3
1.6
1.1
-0.2
-1.0
0.1
0.1
-1.3
-1.3
-0.5
-0.5
-0.5
-0.1
-0.1
-0.2
-0.2
-0.2
-0.2
-1.3
0.7
1.6
1.6
-0.4
-0.4
-0.8
-0.8
-1.2
-1.2
0.4
0.4
0.6
0.6
-0.1
-0.3
-1.4
-1.8
1.7
1.7
0.1
0.1
0.2
0.2
0.8
0.8
0.3
0.3
0.6
-0.9
0.8
0.8
-0.2
0.2
0.2
0.4
0.4
distortion corrections
total
higher
fixed
-3.402
-3.898
-3.898
-4.867
-4.868
-5.535
-5.535
-7.236
-7.236
-5.399
-6.729
-6.730
-7.592
-7.592
-8.589
-8.589
-9.718
-9.718
-6.655
-6.678
-8.102
-8.102
-9.039
-9.039
-10.120
-10.120
-11.346
-11.346
-12.716
-12.716
-14.230
-14.230
-8.099
-8.136
-9.666
-9.666
-10.677
-10.677
-11.844
-11.844
-13.167
-13.167
-14.646
-14.646
-16.281
-16.281
-9.746
-9.803
-10.515
-11.435
-11.435
-12.521
-12.521
-15.195
-15.195
8.9E-3
4.7E-3
4.7E-3
0.011
0.011
4.0E-3
4.0E-3
-0.013
-0.013
0.028
0.012
0.012
1.2E-3
1.2E-3
-0.011
-0.011
-0.025
-0.025
0.044
0.045
0.024
0.024
0.011
0.011
-4.9E-3
-4.9E-3
-0.022
-0.022
-0.042
-0.042
-0.063
-0.063
0.068
0.068
0.042
0.042
0.025
0.025
6.0E-3
6.0E-3
-0.016
-0.016
-0.040
-0.040
-0.067
-0.067
0.099
0.100
0.085
0.068
0.068
0.047
0.047
-3.4E-3
-3.4E-3
0.034
0.012
0.012
0.031
0.031
1.5E-3
1.5E-3
-0.079
-0.079
0.083
0.024
0.024
-0.016
-0.016
-0.063
-0.063
-0.118
-0.118
0.116
0.079
0.051
0.051
9.3E-3
9.3E-3
-0.041
-0.041
-0.100
-0.100
-0.166
-0.166
-0.239
-0.239
0.157
0.093
0.084
0.084
0.040
0.040
-0.013
-0.013
-0.076
-0.076
-0.146
-0.146
-0.225
-0.225
0.207
0.101
0.157
0.123
0.122
0.078
0.078
-0.045
-0.045
12
14
14
14
14
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
17
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
13
13
14
14
4
4
5
6
6
8
8
9
9
12
12
13
13
14
14
4
5
7
7
8
8
9
9
10
10
12
12
13
13
14
14
4
5
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
16
16
4
5
7
7
8
8
9
2
1
1
0
12
11
10
10
9
8
7
7
6
4
3
3
2
2
1
13
11
10
9
9
8
8
7
7
6
5
4
4
3
3
2
14
12
11
10
10
9
9
8
8
7
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0.050
0.050
0.166
0.166
-0.204
-0.204
-0.055
-0.055
0.178
0.178
0.152
0.152
-0.182
-0.182
-0.127
-0.356
-0.058
-0.090
-0.047
-0.047
0.291
0.291
0.013
0.013
0.319
0.319
-0.118
-0.118
0.150
0.150
0.336
0.336
-0.181
-0.181
0.083
0.083
0.104
0.104
-0.375
-0.375
-0.406
-0.406
0.056
0.056
-0.058
-0.120
0.164
0.164
-0.159
0.15
0.15
0.15
0.20
0.20
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
0.15
0.15
0.15
0.30
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
0.20
0.20
0.20
0.20
0.15
0.15
0.10
0.10
0.10
0.7
1.3
1.3
-0.9
-0.9
0.8
-1.5
1.0
0.9
-0.9
-0.9
0.8
0.8
0.3
0.3
1.1
1.1
-1.4
-1.4
-0.4
-0.4
1.2
1.2
0.7
0.7
-0.8
-0.8
-0.6
-0.8
-0.4
-0.6
-0.3
-0.3
2.0
2.0
0.1
0.1
2.2
2.2
-0.8
-0.8
1.0
1.0
1.5
1.5
-0.8
-0.8
0.4
0.4
0.5
0.5
-1.7
-1.7
-1.4
-1.4
0.2
0.2
-0.3
-0.5
1.1
1.1
-1.1
-57.217
-61.385
-61.385
-65.790
-65.790
-32.252
-32.253
-34.131
-34.131
-36.261
-36.261
-38.642
-38.642
-41.274
-41.274
-44.157
-44.157
-47.289
-47.289
-50.672
-50.672
-62.322
-62.322
-66.704
-66.704
-71.336
-71.336
-34.474
-34.501
-38.160
-38.160
-40.395
-40.395
-42.894
-42.894
-45.656
-45.656
-48.681
-48.681
-51.969
-51.969
-55.519
-55.519
-59.332
-59.332
-63.407
-63.407
-67.744
-67.744
-72.343
-72.343
-77.204
-77.204
-82.326
-82.326
-87.711
-87.711
-42.503
-42.503
-47.462
-47.462
-50.356
-0.582
-0.733
-0.733
-0.893
-0.893
0.601
0.601
0.526
0.526
0.441
0.441
0.346
0.346
0.241
0.241
0.127
0.127
2.2E-3
2.2E-3
-0.132
-0.132
-0.594
-0.594
-0.768
-0.768
-0.952
-0.952
0.852
0.853
0.690
0.690
0.593
0.593
0.485
0.485
0.365
0.365
0.234
0.234
0.092
0.092
-0.061
-0.061
-0.226
-0.226
-0.402
-0.402
-0.590
-0.590
-0.789
-0.789
-0.999
-0.999
-1.220
-1.220
-1.453
-1.453
0.891
0.891
0.657
0.657
0.521
-0.845
-1.041
-1.041
-1.247
-1.247
0.524
0.522
0.467
0.467
0.387
0.387
0.287
0.287
0.171
0.171
0.041
0.041
-0.103
-0.103
-0.260
-0.260
-0.805
-0.805
-1.010
-1.010
-1.227
-1.227
0.648
0.587
0.562
0.562
0.482
0.482
0.381
0.381
0.262
0.262
0.127
0.127
-0.023
-0.023
-0.186
-0.186
-0.363
-0.363
-0.553
-0.553
-0.755
-0.755
-0.969
-0.969
-1.195
-1.195
-1.433
-1.433
-1.683
-1.683
0.664
0.663
0.484
0.484
0.362
15
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
11
12
12
13
13
15
15
16
16
17
17
18
18
20
20
21
21
8
8
9
9
10
10
11
11
14
14
15
15
16
16
17
17
20
20
7
9
9
11
11
12
12
13
13
14
14
17
17
18
18
23
23
24
24
12
12
11
11
10
9
8
8
7
7
6
6
5
4
3
3
2
17
16
16
15
15
14
14
13
11
10
10
9
9
8
8
7
5
4
18
17
16
15
14
14
13
13
12
12
11
9
8
8
7
3
2
2
1
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
25
26
26
26
26
26
26
26
26
26
26
26
26
26
26
26
26
26
26
26
11
12
12
13
13
15
15
16
16
17
17
18
18
20
20
21
21
8
8
9
9
10
10
11
11
14
14
15
15
16
16
17
17
20
20
7
9
9
11
11
12
12
13
13
14
14
17
17
18
18
23
23
24
24
rms deviation:
13
13
12
12
11
10
9
9
8
8
7
7
6
5
4
4
3
18
17
17
16
16
15
15
14
12
11
11
10
10
9
9
8
6
5
19
18
17
16
15
15
14
14
13
13
12
10
9
9
8
4
3
3
2
71561.370
71534.700
71534.700
71513.170
71513.170
71478.800
71478.800
71465.200
71465.200
71452.620
71452.620
71441.120
71441.120
71419.940
71419.940
71410.490
71410.490
74714.210
74714.210
74643.250
74643.250
74591.930
74591.930
74553.290
74553.290
74478.480
74478.480
74461.040
74461.040
74446.020
74446.020
74432.340
74432.340
74396.520
74396.520
77848.520
77647.050
77647.050
77546.700
77546.700
77512.570
77512.570
77485.730
77485.730
77463.320
77463.320
77411.830
77411.830
77398.480
77398.480
77340.270
77340.270
77329.940
77329.940
-0.159
0.072
0.072
0.385
0.385
0.007
0.007
0.253
0.253
0.144
0.144
0.100
0.100
-0.218
-0.218
0.094
0.094
-0.016
-0.132
0.124
0.120
-0.031
-0.031
-0.135
-0.135
-0.020
-0.020
-0.031
-0.031
0.241
0.241
0.276
0.276
-0.304
-0.304
-0.045
-0.187
-0.194
0.096
0.096
-0.341
-0.341
0.005
0.005
0.184
0.184
-0.140
-0.140
0.214
0.214
-0.222
-0.222
-0.018
-0.018
0.10
0.20
0.20
0.20
0.20
0.15
0.15
0.15
0.15
0.20
0.20
0.15
0.15
0.10
0.10
0.15
0.15
0.10
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
0.10
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
-1.1
0.2
0.2
1.3
1.3
0.0
0.0
1.1
1.1
0.5
0.5
0.4
0.4
-1.5
-1.5
0.4
0.4
-0.1
-0.9
0.9
0.8
-0.2
-0.2
-0.9
-0.9
-0.1
-0.1
-0.2
-0.2
1.6
1.6
1.9
1.9
-1.4
-1.4
-0.2
-1.4
-1.4
0.7
0.7
-2.4
-2.4
0.0
0.0
1.3
1.3
-1.0
-1.0
1.5
1.5
-1.1
-1.1
-0.1
-0.1
-50.356
-53.525
-53.525
-56.969
-56.969
-64.682
-64.682
-68.951
-68.951
-73.494
-73.494
-78.312
-78.312
-88.771
-88.771
-94.411
-94.411
-47.168
-47.169
-49.617
-49.617
-52.356
-52.356
-55.382
-55.382
-66.189
-66.189
-70.367
-70.367
-74.832
-74.832
-79.584
-79.584
-95.562
-95.562
-49.920
-54.725
-54.725
-60.745
-60.745
-64.207
-64.207
-67.970
-67.970
-72.032
-72.032
-86.022
-86.022
-91.285
-91.285
-122.090
-122.090
-129.147
-129.147
0.521
0.372
0.372
0.211
0.211
-0.151
-0.151
-0.351
-0.351
-0.564
-0.564
-0.790
-0.790
-1.280
-1.280
-1.545
-1.545
1.133
1.133
1.008
1.008
0.868
0.868
0.714
0.714
0.166
0.166
-0.045
-0.045
-0.272
-0.272
-0.512
-0.512
-1.322
-1.322
1.549
1.281
1.281
0.950
0.950
0.761
0.761
0.555
0.555
0.334
0.334
-0.430
-0.430
-0.717
-0.717
-2.399
-2.399
-2.785
-2.785
0.362
0.223
0.223
0.068
0.068
-0.285
-0.285
-0.483
-0.483
-0.693
-0.693
-0.917
-0.917
-1.401
-1.401
-1.661
-1.661
0.774
0.773
0.699
0.699
0.597
0.597
0.473
0.473
-5.1E-3
-5.1E-3
-0.196
-0.196
-0.401
-0.401
-0.620
-0.620
-1.357
-1.357
0.900
0.821
0.821
0.595
0.595
0.449
0.449
0.284
0.284
0.103
0.103
-0.535
-0.535
-0.776
-0.776
-2.185
-2.185
-2.505
-2.505
1.5097
16
Rotational constants (MHz) and kappa:
5737.3
1592.3073
+5.1
0.065
1384.1152
0.066
-0.90435
0.00006
Inertial constants and defect (uÅ**2):
88.086
317.38790
+0.078
0.013
365.12791
0.017
-40.3
0.1
0.0137
fixed
1.95
fixed
0
fixed
0
fixed
Quartic distortion constants:
0.65554
2.5976
+0.0061
0.015
6.46
fixed
Sextic and higher distortion constants:
0.02715
-0.11661
0
+0.0048
0.013
fixed
0
fixed
0
fixed
Significant Digits and Correlation Matrix:
5
0.984
8
-0.979
-0.997
8
0.012
0.080
-0.019
5
-0.125
-0.212
0.226
-0.391
5
0.040
0.099
-0.047
0.965
-0.531
4
-0.117
-0.173
0.183
-0.374
0.964
-0.549
5
17
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
18