Vibrational Frequencies calculated at CID/6-311G*
| 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 |
3175 |
2950 |
13.81 |
|
|
|
| 2 |
A1 |
1530 |
1422 |
2.05 |
|
|
|
| 3 |
A1 |
936 |
870 |
1.04 |
|
|
|
| 4 |
B1 |
992 |
922 |
69.61 |
|
|
|
| 5 |
B2 |
3277 |
3045 |
2.37 |
|
|
|
| 6 |
B2 |
974 |
904 |
8.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5441.7 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5055.9 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.