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' |
1145 |
1079 |
4.93 |
206.01 |
0.34 |
0.51 |
| 2 |
A' |
745 |
702 |
8.81 |
11.69 |
0.14 |
0.25 |
| 3 |
A' |
406 |
383 |
25.10 |
6.75 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1147.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1081.6 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.