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 |
2257 |
2181 |
158.67 |
|
|
|
2 |
A1 |
1163 |
1123 |
179.39 |
|
|
|
3 |
A1 |
938 |
906 |
63.74 |
|
|
|
4 |
E |
2279 |
2202 |
207.84 |
|
|
|
4 |
E |
2279 |
2202 |
207.84 |
|
|
|
5 |
E |
1093 |
1056 |
48.37 |
|
|
|
5 |
E |
1093 |
1056 |
48.37 |
|
|
|
6 |
E |
735 |
710 |
7.13 |
|
|
|
6 |
E |
735 |
710 |
7.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6285.0 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6073.2 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.