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 |
A1 |
2691 |
2588 |
|
|
|
|
| 2 |
A1 |
2186 |
2102 |
|
|
|
|
| 3 |
A1 |
1297 |
1247 |
|
|
|
|
| 4 |
A1 |
881 |
848 |
|
|
|
|
| 5 |
A2 |
828 |
796 |
|
|
|
|
| 6 |
B1 |
2811 |
2703 |
|
|
|
|
| 7 |
B1 |
1095 |
1052 |
|
|
|
|
| 8 |
B2 |
2079 |
2000 |
|
|
|
|
| 9 |
B2 |
789 |
759 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7328.3 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7046.9 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.