Vibrational Frequencies calculated at MP2/6-31G
| 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' |
3291 |
3149 |
5460.54 |
31276.50 |
0.56 |
0.71 |
| 2 |
A' |
2435 |
2329 |
36.04 |
1277.19 |
0.60 |
0.75 |
| 3 |
A' |
1033 |
988 |
161.77 |
526.41 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3379.1 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 3233.1 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.