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 |
A |
3723 |
3597 |
23.89 |
|
|
|
2 |
A |
3326 |
3214 |
40.06 |
|
|
|
3 |
A |
3148 |
3042 |
48.82 |
|
|
|
4 |
A |
1481 |
1431 |
9.16 |
|
|
|
5 |
A |
1336 |
1291 |
29.58 |
|
|
|
6 |
A |
1095 |
1058 |
77.72 |
|
|
|
7 |
A |
1038 |
1003 |
96.90 |
|
|
|
8 |
A |
753 |
728 |
69.39 |
|
|
|
9 |
A |
439 |
424 |
165.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8168.6 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7893.3 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.