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 |
A' |
2231 |
2102 |
401.27 |
204.97 |
0.48 |
0.65 |
2 |
A' |
902 |
850 |
87.55 |
23.54 |
0.75 |
0.85 |
3 |
A' |
534 |
504 |
151.61 |
16.38 |
0.47 |
0.64 |
Unscaled Zero Point Vibrational Energy (zpe) 1833.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1727.7 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.