Vibrational Frequencies calculated at MP4=FULL/cc-pVTZ
| 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 |
2989 |
2878 |
|
|
|
|
| 2 |
A1 |
1103 |
1062 |
|
|
|
|
| 3 |
A1 |
638 |
614 |
|
|
|
|
| 4 |
E |
3041 |
2928 |
|
|
|
|
| 4 |
E |
3041 |
2928 |
|
|
|
|
| 5 |
E |
1466 |
1412 |
|
|
|
|
| 5 |
E |
1465 |
1411 |
|
|
|
|
| 6 |
E |
417 |
402 |
|
|
|
|
| 6 |
E |
417 |
401 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7288.4 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7018.0 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.