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 |
1260 |
1187 |
428.25 |
|
|
|
| 2 |
A1 |
556 |
524 |
13.93 |
|
|
|
| 3 |
A1 |
324 |
306 |
0.05 |
|
|
|
| 4 |
B1 |
536 |
505 |
0.08 |
|
|
|
| 5 |
B2 |
935 |
881 |
231.30 |
|
|
|
| 6 |
B2 |
338 |
319 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1974.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1860.2 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.