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' |
4078 |
3843 |
112.61 |
65.87 |
0.29 |
0.45 |
2 |
A' |
1423 |
1341 |
47.92 |
2.19 |
0.75 |
0.86 |
3 |
A' |
854 |
804 |
2.97 |
35.83 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 3177.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2994.0 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.