6.7 Semiexperimental Equilibrium (se) Structure
147
Table 6.9
Rovibrational corrections (MHz) and semiexperimental equilibrium structure for 1,1-difluoroethene (distances in pm, angles in degrees) a
Method
HF
B3LYP
MP2
Range
Basis set
6-31G*
6-31G*
6-311
+ G(3df, 2pd)
VTZ
AVTZ
VQZ
F
2 C=CH
2
A
e –A
0
34.19
42.34
44.96
45.5
47.92
46.51
13.73
B
e –B
0
53.28
57.57
60.66
62.51
63.76
62.42
10.48
C
e –C
0
30.84
33.82
35.44
35.95
36.89
36.25
6.05
F 13
2 C=CH
2
A
e –A
0
33.28
41.26
43.82
44.34
46.73
45.34
13.45
B
e –B
0
52.32
56.61
59.65
61.52
62.75
61.41
10.43
C
e –C
0
30.36
33.3
34.89
35.4
36.33
35.69
5.97
F
2 C= 13
CH
2
A
e –A
0
34.39
42.45
45.08
45.58
47.99
46.59
13.60
B
e –B
0
50.51
54.65
57.58
59.43
60.58
59.34
10.07
C
e –C
0
30.08
32.97
34.55
35.06
35.96
35.35
5.88
F
2 C=CHD
A
e –A
0
37.43
45.17
47.62
48.33
50.26
49.11
12.83
B
e –B
0
44.86
48.31
51.12
52.02
53.45
52.06
8.59
C
e –C
0
28.82
31.44
32.93
33.24
34.1
33.49
5.28
F
2 C=CD
2
A
e –A
0
37.68
44.79
47.28
47.69
49.67
48.49
11.99
B
e –B
0
41.81
44.71
47.14
47.73
49.09
47.75
7.28
C
e –C
0
27.34
29.63
31.01
31.17
32.01
31.42
4.67
r(C–F)
131.67(2)
131.62(2)
131.59(1)
131.58(1)
131.56(2)
131.58(2)
0.11
r(C–C)
131.81(4)
131.78(3)
131.77(3)
131.76(3)
131.76(5)
131.75(3)
0.04
r(C–H)
107.40(2)
107.47(1)
107.45(1)
107.51(1)
107.51(2)
107.52(1)
0.12
∠(FCF)/2
54.839(12)
54.841(11)
54.844(9)
54.852(9)
54.851(15)
54.847(10)
0.0130
(continued)