Vibrational Frequencies calculated at MP2/CEP-31G
| 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 |
3209 |
3101 |
0.98 |
|
|
|
| 2 |
A1 |
1703 |
1646 |
188.60 |
|
|
|
| 3 |
A1 |
1429 |
1381 |
1.30 |
|
|
|
| 4 |
A1 |
822 |
794 |
61.55 |
|
|
|
| 5 |
A1 |
472 |
456 |
8.60 |
|
|
|
| 6 |
A2 |
704 |
680 |
0.00 |
|
|
|
| 7 |
B1 |
775 |
749 |
95.18 |
|
|
|
| 8 |
B1 |
494 |
478 |
6.71 |
|
|
|
| 9 |
B2 |
3331 |
3219 |
2.43 |
|
|
|
| 10 |
B2 |
1208 |
1167 |
195.49 |
|
|
|
| 11 |
B2 |
925 |
894 |
32.51 |
|
|
|
| 12 |
B2 |
394 |
380 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7732.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7472.1 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.