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' |
963 |
907 |
123.97 |
|
|
|
| 2 |
A' |
677 |
637 |
20.07 |
|
|
|
| 3 |
A' |
412 |
388 |
24.03 |
|
|
|
| 4 |
A' |
228 |
215 |
10.90 |
|
|
|
| 5 |
A" |
815 |
767 |
560.84 |
|
|
|
| 6 |
A" |
512 |
482 |
3.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1802.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1698.3 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.