Vibrational Frequencies calculated at MP2/CEP-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' |
3223 |
3060 |
42.66 |
|
|
|
| 2 |
A' |
1175 |
1115 |
101.04 |
|
|
|
| 3 |
A' |
1098 |
1042 |
18.87 |
|
|
|
| 4 |
A' |
539 |
512 |
5.22 |
|
|
|
| 5 |
A" |
1361 |
1292 |
73.32 |
|
|
|
| 6 |
A" |
1195 |
1135 |
263.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4295.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4077.8 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.