Vibrational Frequencies calculated at QCISD(T)/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3069 |
2911 |
|
|
|
|
| 2 |
A1 |
2845 |
2699 |
|
|
|
|
| 3 |
A1 |
1368 |
1298 |
|
|
|
|
| 4 |
A1 |
1257 |
1192 |
|
|
|
|
| 5 |
A1 |
920 |
873 |
|
|
|
|
| 6 |
A2 |
287 |
272 |
|
|
|
|
| 7 |
E |
3167 |
3004 |
|
|
|
|
| 7 |
E |
3166 |
3004 |
|
|
|
|
| 8 |
E |
2519 |
2390 |
|
|
|
|
| 8 |
E |
2519 |
2389 |
|
|
|
|
| 9 |
E |
1489 |
1413 |
|
|
|
|
| 9 |
E |
1489 |
1412 |
|
|
|
|
| 10 |
E |
1402 |
1330 |
|
|
|
|
| 10 |
E |
1401 |
1329 |
|
|
|
|
| 11 |
E |
1218 |
1155 |
|
|
|
|
| 11 |
E |
1218 |
1155 |
|
|
|
|
| 12 |
E |
859 |
814 |
|
|
|
|
| 12 |
E |
858 |
814 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15524.6 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 14726.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.