Vibrational Frequencies calculated at MP2=FULL/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' |
3724 |
3509 |
158.08 |
|
|
|
| 2 |
A' |
2272 |
2141 |
63.63 |
|
|
|
| 3 |
A' |
1268 |
1195 |
119.53 |
|
|
|
| 4 |
A' |
1080 |
1018 |
59.98 |
|
|
|
| 5 |
A' |
428 |
404 |
16.88 |
|
|
|
| 6 |
A" |
471 |
444 |
4.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4621.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4354.6 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.