Table 10B.
| CH 3COCH 2 (G 12) | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| m n l | Variational | VPT2 | m n l | Variational | VPT2 | ||||
| 0 0 0 | A
1’, A
1”
E’, E” |
0.000
0.320 |
ZPVE | - | ν 21ν 19 | 579 | |||
| 1 0 0 | A
2’, A
2”
E’, E” |
84.176
78.053 |
ν 21 | 77 | ν 21ν 13 | 597 | |||
| 2 0 0 | A
1’, A
1”
E’, E” |
126.301
147.464 |
2ν 21 | 146 | 3ν 21ν 14 | 622 | |||
| 3 0 0 | A
2’, A
2”
A 1’, A 1” E’, E” E’, E” |
253.926
255.131 194.827 326.007 |
3ν 21 | 207 | 2ν 21ν 19 | 651 | |||
| 0 1 0 | A
2’, A
2”
E’, E” |
327.653
328.917 |
ν 20 | 343 | 2ν 21ν 13 | 665 | |||
| ν 14 | 385 | 0 2 0 | A
1’, A
1”
E’, E” |
639.762
639.650 |
2ν 20 | 683 | |||
| 1 1 0 | A
1’, A
1”
E’, E” |
414.182
407.636 |
ν 21ν 20 | 410 | 0 0 1 | A
2’, A
2”
E’, E” |
687.576
686.820 |
ν 18 | 732 |
| 2 1 0 | A
2’, A
2”
E’, E” |
459.559
412.652 |
2ν 21ν 20 | 468 | ν 20ν 14 | 726 | |||
| ν 21ν 14 | 472 | 3ν 21ν 19 | 715 | ||||||
| 4 0 0 | A
1’, A
1”
A 2’, A 2” E’, E” E’, E” |
507.358
507.467 479.993 527.420 |
4ν 21 | 260 | 3ν 21ν 13 | 725 | |||
| 3 1 0 | A
1’, A
1”
A 2’, A 2” E’, E” E’, E” |
586.289
587.815 613.918 660.732 |
3ν 21ν 20 | 519 | 2ν 20ν 21 | 739 | |||
| ν 19 | 500 | ………. | |||||||
| 2ν 21ν 14 | 551 | 0 0 2 | A 1’, A 1” | 1387.228 | 2ν 18 | 1459 | |||
| ν 13 | 521 | ||||||||
a) Emphasized in bold transitions where important Fermi displacements are predicted.