Vibrational Frequencies calculated at HF/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 |
Σg |
256 |
241 |
0.00 |
2.23 |
0.18 |
0.30 |
2 |
Σu |
1087 |
1024 |
455.29 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
360 |
340 |
35.94 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
360 |
340 |
35.94 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1031.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 972.1 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.