Vibrational Frequencies calculated at MP4/6-31G*
| 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' |
3182 |
3109 |
|
|
|
|
| 2 |
A' |
1337 |
1306 |
|
|
|
|
| 3 |
A' |
1115 |
1089 |
|
|
|
|
| 4 |
A' |
617 |
603 |
|
|
|
|
| 5 |
A' |
350 |
342 |
|
|
|
|
| 6 |
A' |
176 |
172 |
|
|
|
|
| 7 |
A" |
1212 |
1184 |
|
|
|
|
| 8 |
A" |
699 |
682 |
|
|
|
|
| 9 |
A" |
292 |
285 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4489.4 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 4385.7 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.