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' |
4070 |
3835 |
73.83 |
49.93 |
0.32 |
0.49 |
| 2 |
A' |
1596 |
1504 |
58.35 |
3.71 |
0.70 |
0.83 |
| 3 |
A' |
1173 |
1105 |
15.07 |
19.17 |
0.31 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 3419.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3221.8 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.