Vibrational Frequencies calculated at MP3=FULL/6-31G*
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' |
4028 |
3779 |
250.30 |
|
|
|
2 |
A' |
3998 |
3751 |
103.78 |
|
|
|
3 |
A' |
738 |
692 |
46.31 |
|
|
|
4 |
A' |
263 |
247 |
168.60 |
|
|
|
5 |
A' |
65 |
61 |
321.84 |
|
|
|
6 |
A" |
492 |
462 |
337.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4791.4 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4495.8 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.