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' |
3313 |
3163 |
|
|
|
|
| 2 |
A' |
3193 |
3049 |
|
|
|
|
| 3 |
A' |
2950 |
2817 |
|
|
|
|
| 4 |
A' |
1759 |
1679 |
|
|
|
|
| 5 |
A' |
1492 |
1425 |
|
|
|
|
| 6 |
A' |
1447 |
1381 |
|
|
|
|
| 7 |
A' |
1150 |
1098 |
|
|
|
|
| 8 |
A' |
967 |
923 |
|
|
|
|
| 9 |
A' |
506 |
483 |
|
|
|
|
| 10 |
A" |
1037 |
990 |
|
|
|
|
| 11 |
A" |
693 |
662 |
|
|
|
|
| 12 |
A" |
411 |
393 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9458.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9031.1 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.