Vibrational Frequencies calculated at MP3/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 |
3524 |
3329 |
10.30 |
|
|
|
2 |
A1 |
1360 |
1285 |
40.75 |
|
|
|
3 |
A1 |
641 |
605 |
5.37 |
|
|
|
4 |
E |
3626 |
3426 |
74.70 |
|
|
|
4 |
E |
3626 |
3426 |
74.70 |
|
|
|
5 |
E |
1686 |
1593 |
33.61 |
|
|
|
5 |
E |
1686 |
1593 |
33.61 |
|
|
|
6 |
E |
858 |
810 |
19.03 |
|
|
|
6 |
E |
858 |
810 |
19.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8932.5 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8438.6 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.