Vibrational Frequencies calculated at MP2/cc-pCVTZ
| 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' |
821 |
783 |
0.00 |
|
|
|
| 2 |
A1' |
659 |
628 |
0.00 |
|
|
|
| 3 |
A2" |
973 |
928 |
411.29 |
|
|
|
| 4 |
A2" |
578 |
551 |
58.00 |
|
|
|
| 5 |
E' |
1038 |
989 |
275.34 |
|
|
|
| 5 |
E' |
1038 |
989 |
275.34 |
|
|
|
| 6 |
E' |
535 |
510 |
41.76 |
|
|
|
| 6 |
E' |
535 |
510 |
41.76 |
|
|
|
| 7 |
E' |
172 |
164 |
0.09 |
|
|
|
| 7 |
E' |
172 |
164 |
0.09 |
|
|
|
| 8 |
E" |
514 |
490 |
0.00 |
|
|
|
| 8 |
E" |
514 |
490 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3774.3 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 3597.7 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.