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 |
2713 |
2622 |
114.59 |
|
|
|
2 |
A1 |
681 |
658 |
48.89 |
|
|
|
3 |
A1 |
281 |
272 |
3.13 |
|
|
|
4 |
B1 |
765 |
739 |
16.64 |
|
|
|
5 |
B2 |
1093 |
1056 |
219.44 |
|
|
|
6 |
B2 |
865 |
836 |
261.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3199.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3091.4 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.