Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3070 |
2883 |
84.72 |
|
|
|
| 2 |
A1 |
1116 |
1048 |
1.65 |
|
|
|
| 3 |
A1 |
606 |
569 |
30.02 |
|
|
|
| 4 |
E |
3169 |
2977 |
41.78 |
|
|
|
| 4 |
E |
3169 |
2977 |
41.78 |
|
|
|
| 5 |
E |
1496 |
1405 |
1.55 |
|
|
|
| 5 |
E |
1496 |
1405 |
1.55 |
|
|
|
| 6 |
E |
464 |
436 |
171.60 |
|
|
|
| 6 |
E |
464 |
436 |
171.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7524.4 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7066.9 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.