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 |
1815 |
1704 |
317.72 |
|
|
|
| 2 |
A1 |
592 |
556 |
23.37 |
|
|
|
| 3 |
A1 |
320 |
301 |
0.06 |
|
|
|
| 4 |
B1 |
596 |
560 |
5.25 |
|
|
|
| 5 |
B2 |
889 |
835 |
507.41 |
|
|
|
| 6 |
B2 |
457 |
429 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2334.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2192.6 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.