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' |
3236 |
3024 |
37.52 |
|
|
|
| 2 |
A' |
1207 |
1128 |
86.79 |
|
|
|
| 3 |
A' |
1094 |
1022 |
13.12 |
|
|
|
| 4 |
A' |
542 |
507 |
5.12 |
|
|
|
| 5 |
A" |
1413 |
1320 |
91.12 |
|
|
|
| 6 |
A" |
1236 |
1155 |
188.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4363.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4077.3 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.