Vibrational Frequencies calculated at MP3/6-31G*
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 |
1020 |
957 |
0.15 |
|
|
|
2 |
A |
829 |
778 |
25.50 |
|
|
|
3 |
A |
496 |
465 |
0.16 |
|
|
|
4 |
A |
201 |
188 |
0.30 |
|
|
|
5 |
B |
894 |
840 |
37.32 |
|
|
|
6 |
B |
605 |
568 |
10.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2022.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1898.3 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.