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 |
A1 |
1980 |
1845 |
494.86 |
|
|
|
| 2 |
A1 |
1146 |
1067 |
150.95 |
|
|
|
| 3 |
A1 |
911 |
849 |
200.43 |
|
|
|
| 4 |
A1 |
761 |
709 |
77.35 |
|
|
|
| 5 |
B1 |
816 |
760 |
46.98 |
|
|
|
| 6 |
B1 |
304 |
283 |
81.70 |
|
|
|
| 7 |
B2 |
1269 |
1182 |
500.90 |
|
|
|
| 8 |
B2 |
824 |
768 |
47.77 |
|
|
|
| 9 |
B2 |
589 |
549 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4299.8 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4005.6 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.