Vibrational Frequencies calculated at MP2/STO-3G
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 |
1073 |
936 |
2.78 |
|
|
|
2 |
A |
765 |
667 |
14.13 |
|
|
|
3 |
A |
352 |
307 |
0.29 |
|
|
|
4 |
A |
121 |
106 |
0.29 |
|
|
|
5 |
B |
786 |
685 |
31.69 |
|
|
|
6 |
B |
464 |
405 |
10.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1780.5 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1552.4 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.