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' |
3737 |
3568 |
|
|
|
|
| 2 |
A' |
3274 |
3126 |
|
|
|
|
| 3 |
A' |
3148 |
3005 |
|
|
|
|
| 4 |
A' |
1679 |
1603 |
|
|
|
|
| 5 |
A' |
1472 |
1405 |
|
|
|
|
| 6 |
A' |
1361 |
1300 |
|
|
|
|
| 7 |
A' |
1193 |
1139 |
|
|
|
|
| 8 |
A' |
908 |
867 |
|
|
|
|
| 9 |
A' |
527 |
503 |
|
|
|
|
| 10 |
A" |
941 |
899 |
|
|
|
|
| 11 |
A" |
792 |
756 |
|
|
|
|
| 12 |
A" |
413 |
394 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9722.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9283.1 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.