Vibrational Frequencies calculated at MP2/CEP-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 |
A' |
3349 |
3180 |
8.96 |
|
|
|
| 2 |
A' |
3215 |
3052 |
4.90 |
|
|
|
| 3 |
A' |
3003 |
2851 |
134.23 |
|
|
|
| 4 |
A' |
1966 |
1866 |
488.72 |
|
|
|
| 5 |
A' |
1487 |
1412 |
15.20 |
|
|
|
| 6 |
A' |
1421 |
1349 |
5.50 |
|
|
|
| 7 |
A' |
1136 |
1078 |
64.88 |
|
|
|
| 8 |
A' |
939 |
891 |
7.46 |
|
|
|
| 9 |
A' |
489 |
464 |
14.72 |
|
|
|
| 10 |
A" |
1055 |
1001 |
3.19 |
|
|
|
| 11 |
A" |
611 |
580 |
77.27 |
|
|
|
| 12 |
A" |
333 |
317 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9501.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9020.8 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.