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 |
A1 |
632 |
551 |
0.00 |
24.21 |
0.09 |
0.17 |
| 2 |
A1 |
150 |
130 |
0.00 |
1.53 |
0.72 |
0.84 |
| 3 |
B1 |
603 |
526 |
0.00 |
14.26 |
0.75 |
0.86 |
| 4 |
B2 |
351 |
306 |
0.96 |
5.89 |
0.75 |
0.86 |
| 5 |
E |
579 |
505 |
2.41 |
3.13 |
0.75 |
0.86 |
| 5 |
E |
579 |
505 |
2.41 |
3.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1446.3 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1261.0 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.