Table 10:
Sample table of the predicted transitions of the ground vibrational state of CH2DCH2CN out-of-plane.
Transition |
Calc. Frequency |
Calc. Error |
S |
Dipole |
 |
J' (
,
)
- J'' (
,
) |
(MHz) |
(MHz) |
|
|
(cm-1) |
3 (1, 3)-2 (1, 2) |
25 366.325 |
0.03 |
2.6666 |
A |
1.54 |
3 (0, 3)-2 (0, 2) |
26 048.385 |
0.03 |
2.9992 |
A |
0.87 |
3 (2, 2)-2 (2, 1) |
26 081.805 |
0.03 |
1.6667 |
A |
3.63 |
6 (1, 5)-6 (0, 6) |
26 083.982 |
0.03 |
5.7568 |
B |
6.07 |
3 (2, 1)-2 (2, 0) |
26 114.266 |
0.03 |
1.6667 |
A |
3.63 |
3 (1, 2)-2 (1, 1) |
26 785.701 |
0.03 |
2.6666 |
A |
1.58 |
7 (1, 6)-7 (0, 7) |
28 074.467 |
0.03 |
6.3507 |
B |
8.09 |
8 (1, 7)-8 (0, 8) |
30 455.284 |
0.03 |
6.8307 |
B |
10.38 |
9 (1, 8)-9 (0, 9) |
33 259.094 |
0.03 |
7.193 |
B |
12.96 |
4 (1, 4)-3 (1, 3) |
33 812.231 |
0.03 |
3.7497 |
A |
2.38 |
6 (0, 6)-5 (1, 5) |
34 522.189 |
0.03 |
2.8968 |
B |
4.92 |
4 (0, 4)-3 (0, 3) |
34 693.075 |
0.03 |
3.998 |
A |
1.74 |
4 (2, 3)-3 (2, 2) |
34 769.082 |
0.03 |
2.9999 |
A |
4.5 |
4 (3, 2)-3 (3, 1) |
34 792.957 |
0.03 |
1.75 |
A |
7.95 |
... |
|
|
|
|
|
72 (25, 47)-72 (24, 48) |
998 737.270 |
0.4 |
33.1422 |
B |
1156.68 |
73 (25, 49)-73 (24, 50) |
998 938.927 |
0.41 |
33.7368 |
B |
1177.83 |
73 (25, 48)-73 (24, 49) |
998 938.927 |
0.41 |
33.7368 |
B |
1177.83 |
66 (11, 56)-65 (10, 55) |
998 943.870 |
0.03 |
18.9621 |
B |
691.67 |
66 (11, 55)-65 (10, 56) |
999 001.043 |
0.03 |
18.9619 |
B |
691.67 |
74 (25, 49)-74 (24, 50) |
999 141.512 |
0.42 |
34.3308 |
B |
1199.26 |
74 (25, 50)-74 (24, 51) |
999 141.512 |
0.42 |
34.3308 |
B |
1199.26 |
75 (25, 50)-75 (24, 51) |
999 344.959 |
0.43 |
34.9243 |
B |
1220.99 |
75 (25, 51)-75 (24, 52) |
999 344.959 |
0.43 |
34.9243 |
B |
1220.99 |
53 (7, 47)-52 (4, 48) |
999 517.559 |
0.04 |
0.6938 |
B |
416.68 |
76 (25, 52)-76 (24, 53) |
999 549.202 |
0.44 |
35.5172 |
B |
1242.99 |
76 (25, 51)-76 (24, 52) |
999 549.202 |
0.44 |
35.5172 |
B |
1242.99 |
77 (25, 53)-77 (24, 54) |
999 754.176 |
0.45 |
36.1097 |
B |
1265.29 |
77 (25, 52)-77 (24, 53) |
999 754.176 |
0.45 |
36.1097 |
B |
1265.29 |
78 (25, 53)-78 (24, 54) |
999 959.814 |
0.46 |
36.7019 |
B |
1287.87 |
78 (25, 54)-78 (24, 55) |
999 959.814 |
0.46 |
36.7019 |
B |
1287.87 |
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