Vibrational Frequencies calculated at MP3/6-31+G**
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 |
2474 |
2302 |
75.95 |
|
|
|
2 |
A1 |
853 |
794 |
94.14 |
|
|
|
3 |
A1 |
422 |
393 |
83.23 |
|
|
|
4 |
E |
1002 |
932 |
314.04 |
|
|
|
5 |
E |
865 |
805 |
21.58 |
|
|
|
4 |
E |
1002 |
932 |
314.04 |
|
|
|
6 |
E |
301 |
280 |
16.03 |
|
|
|
5 |
E |
865 |
805 |
21.58 |
|
|
|
6 |
E |
301 |
280 |
16.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4042.8 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3761.9 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.