Vibrational Frequencies calculated at MP4/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2299 |
2195 |
0.00 |
|
|
|
2 |
A1 |
1047 |
999 |
0.00 |
|
|
|
3 |
A1 |
889 |
849 |
0.00 |
|
|
|
4 |
E |
2310 |
2206 |
0.00 |
|
|
|
5 |
E |
2310 |
2206 |
0.00 |
|
|
|
6 |
E |
973 |
929 |
0.00 |
|
|
|
7 |
E |
972 |
928 |
0.00 |
|
|
|
8 |
E |
751 |
717 |
0.00 |
|
|
|
9 |
E |
751 |
717 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6150.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5872.7 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.