Table 9:
Sample table of the predicted transitions of the ground vibrational state of CH2DCH2CN in-plane.
Transition |
Calc. Frequency |
Calc. Error |
S |
Dipole |
 |
J' (
,
)
- J'' (
,
) |
(MHz) |
(MHz) |
|
|
(cm-1) |
3 (0, 3)-2 (0, 2) |
25 254.521 |
0.03 |
2.9995 |
A |
0.84 |
3 (2, 2)-2 (2, 1) |
25 278.632 |
0.03 |
1.6667 |
A |
3.97 |
3 (2, 1)-2 (2, 0) |
25 301.661 |
0.03 |
1.6667 |
A |
3.97 |
4 (1, 3)-4 (0, 4) |
25 630.983 |
0.03 |
4.3159 |
B |
2.81 |
3 (1, 2)-2 (1, 1) |
25 910.592 |
0.03 |
2.6666 |
A |
1.65 |
5 (1, 4)-5 (0, 5) |
26 781.045 |
0.03 |
5.1502 |
B |
4.21 |
6 (1, 5)-6 (0, 6) |
28 206.908 |
0.03 |
5.9108 |
B |
5.89 |
7 (1, 6)-7 (0, 7) |
29 932.070 |
0.03 |
6.5861 |
B |
7.85 |
6 (0, 6)-5 (1, 5) |
29 934.274 |
0.03 |
2.8151 |
B |
4.89 |
8 (1, 7)-8 (0, 8) |
31 982.230 |
0.03 |
7.1666 |
B |
10.08 |
4 (1, 4)-3 (1, 3) |
32 843.643 |
0.03 |
3.7498 |
A |
2.43 |
4 (0, 4)-3 (0, 3) |
33 645.594 |
0.03 |
3.9988 |
A |
1.69 |
4 (2, 3)-3 (2, 2) |
33 700.082 |
0.03 |
3 |
A |
4.81 |
4 (3, 2)-3 (3, 1) |
33 717.726 |
0.03 |
1.75 |
A |
8.72 |
... |
|
|
|
|
|
52 (2, 50)-51 (1, 51) |
996 822.420 |
0.19 |
0.1924 |
B |
358.79 |
81 (22, 59)-81 (21, 60) |
996 989.852 |
0.59 |
39.3263 |
B |
1276.12 |
81 (22, 60)-81 (21, 61) |
996 989.852 |
0.59 |
39.3263 |
B |
1276.12 |
77 (8, 69)-76 (7, 70) |
997 182.226 |
0.09 |
14.1792 |
B |
863.19 |
82 (22, 61)-82 (21, 62) |
997 192.282 |
0.6 |
39.908 |
B |
1299.13 |
82 (22, 60)-82 (21, 61) |
997 192.282 |
0.6 |
39.908 |
B |
1299.13 |
83 (22, 61)-83 (21, 62) |
997 394.781 |
0.62 |
40.4899 |
B |
1322.41 |
83 (22, 62)-83 (21, 63) |
997 394.781 |
0.62 |
40.4899 |
B |
1322.41 |
84 (22, 62)-84 (21, 63) |
997 597.271 |
0.63 |
41.072 |
B |
1345.98 |
84 (22, 63)-84 (21, 64) |
997 597.271 |
0.63 |
41.072 |
B |
1345.98 |
58 (9, 49)-58 (6, 52) |
997 690.309 |
0.07 |
0.1427 |
B |
511.44 |
75 (7, 68)-74 (6, 69) |
998 163.363 |
0.13 |
8.4514 |
B |
810.36 |
33 (16, 17)-32 (15, 18) |
998 409.251 |
0.04 |
17.5865 |
B |
323.7 |
33 (16, 18)-32 (15, 17) |
998 409.251 |
0.04 |
17.5865 |
B |
323.7 |
52 (3, 50)-51 (0, 51) |
999 456.472 |
0.19 |
0.1921 |
B |
358.79 |
55 (12, 44)-54 (11, 43) |
999 572.240 |
0.03 |
18.7605 |
B |
512.11 |
55 (12, 43)-54 (11, 44) |
999 572.246 |
0.03 |
18.7605 |
B |
512.11 |
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