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' |
1930 |
1734 |
622.03 |
|
|
|
| 2 |
A' |
1560 |
1401 |
426.04 |
|
|
|
| 3 |
A' |
1071 |
963 |
310.70 |
|
|
|
| 4 |
A' |
902 |
810 |
11.82 |
|
|
|
| 5 |
A' |
788 |
708 |
2.36 |
|
|
|
| 6 |
A' |
460 |
413 |
6.39 |
|
|
|
| 7 |
A' |
257 |
231 |
2.18 |
|
|
|
| 8 |
A" |
893 |
802 |
32.25 |
|
|
|
| 9 |
A" |
114 |
102 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3987.0 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 3582.3 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.