Vibrational Frequencies calculated at MP3=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 |
Ag |
1008 |
940 |
0.00 |
|
|
|
| 2 |
Ag |
662 |
617 |
0.00 |
|
|
|
| 3 |
B1u |
731 |
681 |
4.97 |
|
|
|
| 4 |
B2u |
851 |
793 |
34.13 |
|
|
|
| 5 |
B3g |
990 |
923 |
0.00 |
|
|
|
| 6 |
B3u |
468 |
436 |
30.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2355.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2194.4 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.