Vibrational Frequencies calculated at MP4=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 |
3763 |
3618 |
|
|
|
|
| 2 |
A |
3298 |
3172 |
|
|
|
|
| 3 |
A |
3150 |
3029 |
|
|
|
|
| 4 |
A |
1525 |
1466 |
|
|
|
|
| 5 |
A |
1399 |
1345 |
|
|
|
|
| 6 |
A |
1214 |
1168 |
|
|
|
|
| 7 |
A |
1086 |
1044 |
|
|
|
|
| 8 |
A |
755 |
726 |
|
|
|
|
| 9 |
A |
457 |
439 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8323.3 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8003.6 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.