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' |
2233 |
2104 |
372.35 |
191.20 |
0.47 |
0.64 |
2 |
A' |
873 |
823 |
79.63 |
17.58 |
0.75 |
0.86 |
3 |
A' |
430 |
405 |
96.64 |
17.05 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1768.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1666.0 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.