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' |
1082 |
1045 |
196.51 |
|
|
|
2 |
A' |
266 |
257 |
41.84 |
|
|
|
3 |
A' |
207 |
200 |
12.34 |
|
|
|
4 |
A' |
91 |
88 |
1.09 |
|
|
|
5 |
A" |
253 |
245 |
77.29 |
|
|
|
6 |
A" |
181 |
175 |
5.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1040.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1005.4 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.