Table 8:
Sample table of the predicted transitions of the ground vibrational state of CH3CHDCN.
Transition |
Calc. Frequency |
Calc. Error |
S |
Dipole |
 |
J' (
,
)
- J'' (
,
) |
(MHz) |
(MHz) |
|
|
(cm-1) |
3 (1, 3)-2 (1, 2) |
25 685.775 |
0.04 |
2.6666 |
A |
1.53 |
6 (1, 5)-6 (0, 6) |
25 869.041 |
0.04 |
5.6814 |
B |
6.15 |
3 (0, 3)-2 (0, 2) |
26 411.989 |
0.04 |
2.999 |
A |
0.88 |
3 (2, 2)-2 (2, 1) |
26 451.080 |
0.04 |
1.6667 |
A |
3.56 |
3 (2, 1)-2 (2, 0) |
26 489.353 |
0.04 |
1.6667 |
A |
3.56 |
3 (1, 2)-2 (1, 1) |
27 203.193 |
0.04 |
2.6666 |
A |
1.58 |
7 (1, 6)-7 (0, 7) |
28 031.338 |
0.04 |
6.2364 |
B |
8.19 |
8 (1, 7)-8 (0, 8) |
30 624.550 |
0.04 |
6.6694 |
B |
10.52 |
9 (1, 8)-9 (0, 9) |
33 684.164 |
0.04 |
6.9789 |
B |
13.13 |
4 (1, 4)-3 (1, 3) |
34 236.554 |
0.04 |
3.7497 |
A |
2.38 |
4 (0, 4)-3 (0, 3) |
35 171.176 |
0.04 |
3.9976 |
A |
1.76 |
4 (2, 3)-3 (2, 2) |
35 260.350 |
0.04 |
2.9999 |
A |
4.44 |
19 (3, 16)-18 (4, 15) |
35 268.186 |
0.04 |
3.0105 |
B |
61.09 |
4 (3, 2)-3 (3, 1) |
35287.953 |
0.04 |
1.7501 |
A |
7.78 |
.... |
|
|
|
|
|
69 (7, 62)-68 (6, 63) |
995 929.078 |
0.08 |
4.7701 |
B |
716.57 |
72 (10, 62)-71 (9, 63) |
996 138.578 |
0.08 |
17.3708 |
B |
808.21 |
52 (14, 39)-51 (13, 38) |
996 412.325 |
0.12 |
19.3529 |
B |
503.06 |
52 (14, 38)-51 (13, 39) |
996 412.325 |
0.12 |
19.3529 |
B |
503.06 |
43 (16, 27)-42 (15, 28) |
996 549.110 |
0.28 |
19.2560 |
B |
415.75 |
43 (16, 28)-42 (15, 27) |
996 549.110 |
0.28 |
19.2560 |
B |
415.75 |
43 (6, 37)-42 (3, 40) |
996 760.122 |
0.06 |
0.10380 |
B |
270.30 |
55 (7, 49)-54 (4, 50) |
998 269.602 |
0.05 |
1.14220 |
B |
454.23 |
30 (19, 12)-29 (18, 11) |
998 460.111 |
0.84 |
19.4241 |
B |
343.54 |
30 (19, 11)-29 (18, 12) |
998 460.111 |
0.84 |
19.4241 |
B |
343.54 |
57 (13, 45)-56 (12, 44) |
999 597.559 |
0.09 |
19.3721 |
B |
565.96 |
57 (13, 44)-56 (12, 45) |
999 597.576 |
0.09 |
19.3721 |
B |
565.96 |
26 (26, 1)-26 (25, 2) |
999 902.893 |
5.38 |
0.99380 |
B |
516.84 |
26 (26, 0)-26 (25, 1) |
999 902.893 |
5.38 |
0.99380 |
B |
516.84 |
27 (26, 2)-27 (25, 3) |
999 988.702 |
5.38 |
1.95270 |
B |
524.81 |
27 (26, 1)-27 (25, 2) |
999 988.702 |
5.38 |
1.95270 |
B |
524.81 |
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