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' |
2754 |
2615 |
0.08 |
|
|
|
2 |
A' |
2115 |
2008 |
2.46 |
|
|
|
3 |
A' |
1003 |
952 |
13.84 |
|
|
|
4 |
A' |
700 |
665 |
0.08 |
|
|
|
5 |
A' |
322 |
306 |
3.89 |
|
|
|
6 |
A" |
361 |
343 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3627.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3443.9 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.