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 |
A1 |
1992 |
1877 |
45.44 |
37.19 |
0.07 |
0.13 |
| 2 |
A1 |
849 |
800 |
183.11 |
31.48 |
0.37 |
0.54 |
| 3 |
B2 |
338i |
319i |
72.63 |
8.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1251.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1179.1 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.