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' |
2921 |
2752 |
104.91 |
147.32 |
0.33 |
0.50 |
| 2 |
A' |
2144 |
2020 |
163.00 |
17.84 |
0.29 |
0.45 |
| 3 |
A' |
1251 |
1179 |
41.75 |
20.65 |
0.59 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 3157.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2975.0 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.