Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3248 |
3077 |
6.60 |
|
|
|
| 2 |
A1 |
1794 |
1699 |
279.48 |
|
|
|
| 3 |
A1 |
1439 |
1363 |
2.50 |
|
|
|
| 4 |
A1 |
949 |
899 |
72.18 |
|
|
|
| 5 |
A1 |
559 |
529 |
5.43 |
|
|
|
| 6 |
A2 |
738 |
699 |
0.00 |
|
|
|
| 7 |
B1 |
797 |
755 |
94.18 |
|
|
|
| 8 |
B1 |
648 |
614 |
1.93 |
|
|
|
| 9 |
B2 |
3363 |
3185 |
0.38 |
|
|
|
| 10 |
B2 |
1358 |
1286 |
247.70 |
|
|
|
| 11 |
B2 |
989 |
936 |
16.13 |
|
|
|
| 12 |
B2 |
442 |
419 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8161.7 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7729.9 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.