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 |
2940 |
2759 |
238.43 |
|
|
|
| 2 |
A1 |
1563 |
1467 |
104.52 |
|
|
|
| 3 |
A1 |
1251 |
1174 |
263.71 |
|
|
|
| 4 |
A1 |
495 |
465 |
44.66 |
|
|
|
| 5 |
E |
2960 |
2778 |
167.57 |
|
|
|
| 5 |
E |
2960 |
2778 |
167.57 |
|
|
|
| 6 |
E |
1562 |
1466 |
3.10 |
|
|
|
| 6 |
E |
1562 |
1466 |
3.10 |
|
|
|
| 7 |
E |
1224 |
1149 |
0.20 |
|
|
|
| 7 |
E |
1224 |
1149 |
0.20 |
|
|
|
| 8 |
E |
106 |
100 |
39.05 |
|
|
|
| 8 |
E |
106 |
100 |
39.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8976.7 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8425.5 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.