Vibrational Frequencies calculated at MP2=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 |
3196 |
3037 |
4.48 |
|
|
|
| 2 |
A1 |
1501 |
1426 |
0.14 |
|
|
|
| 3 |
A1 |
544 |
517 |
4.43 |
|
|
|
| 4 |
A1 |
167 |
159 |
0.10 |
|
|
|
| 5 |
A2 |
1150 |
1093 |
0.00 |
|
|
|
| 6 |
B1 |
3295 |
3130 |
0.04 |
|
|
|
| 7 |
B1 |
829 |
787 |
7.29 |
|
|
|
| 8 |
B2 |
1273 |
1209 |
57.77 |
|
|
|
| 9 |
B2 |
621 |
590 |
67.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6287.8 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5974.1 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.