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' |
3222 |
3058 |
13.72 |
|
|
|
| 2 |
A' |
1355 |
1287 |
24.92 |
|
|
|
| 3 |
A' |
1097 |
1042 |
221.50 |
|
|
|
| 4 |
A' |
763 |
725 |
46.18 |
|
|
|
| 5 |
A' |
464 |
441 |
1.92 |
|
|
|
| 6 |
A' |
283 |
268 |
0.19 |
|
|
|
| 7 |
A" |
1303 |
1238 |
77.84 |
|
|
|
| 8 |
A" |
851 |
808 |
247.33 |
|
|
|
| 9 |
A" |
371 |
352 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4854.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4609.2 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.