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 |
A1 |
1359 |
1280 |
63.83 |
28.04 |
0.23 |
0.37 |
2 |
A1 |
592 |
558 |
61.77 |
2.44 |
0.72 |
0.84 |
3 |
B2 |
1569 |
1478 |
321.84 |
9.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1759.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1658.1 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.