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' |
1952 |
1839 |
646.68 |
|
|
|
| 2 |
A' |
1558 |
1468 |
379.56 |
|
|
|
| 3 |
A' |
1060 |
999 |
239.77 |
|
|
|
| 4 |
A' |
962 |
906 |
55.07 |
|
|
|
| 5 |
A' |
790 |
745 |
3.20 |
|
|
|
| 6 |
A' |
549 |
517 |
2.48 |
|
|
|
| 7 |
A' |
314 |
296 |
0.80 |
|
|
|
| 8 |
A" |
882 |
831 |
33.60 |
|
|
|
| 9 |
A" |
125 |
118 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4096.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3859.6 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.