Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3224 |
3026 |
0.40 |
|
|
|
| 2 |
A1 |
2326 |
2183 |
38.70 |
|
|
|
| 3 |
A1 |
1469 |
1379 |
3.85 |
|
|
|
| 4 |
A1 |
1003 |
942 |
20.85 |
|
|
|
| 5 |
A1 |
952 |
894 |
35.07 |
|
|
|
| 6 |
A2 |
752 |
706 |
0.00 |
|
|
|
| 7 |
B1 |
806 |
757 |
46.12 |
|
|
|
| 8 |
B1 |
429 |
403 |
19.44 |
|
|
|
| 9 |
B2 |
3315 |
3112 |
0.51 |
|
|
|
| 10 |
B2 |
2350 |
2206 |
118.09 |
|
|
|
| 11 |
B2 |
867 |
814 |
76.79 |
|
|
|
| 12 |
B2 |
489 |
459 |
6.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8990.9 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8438.9 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.