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' |
4075 |
3839 |
122.69 |
78.88 |
0.29 |
0.45 |
| 2 |
A' |
1326 |
1249 |
76.27 |
3.65 |
0.67 |
0.80 |
| 3 |
A' |
926 |
873 |
95.64 |
12.55 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 3163.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2980.7 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.