Vibrational Frequencies calculated at MP3=FULL/aug-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 |
3541 |
3541 |
8.39 |
|
|
|
2 |
A1 |
1363 |
1363 |
51.71 |
|
|
|
3 |
A1 |
658 |
658 |
4.36 |
|
|
|
4 |
E |
3624 |
3624 |
77.33 |
|
|
|
4 |
E |
3624 |
3624 |
77.33 |
|
|
|
5 |
E |
1684 |
1684 |
31.94 |
|
|
|
5 |
E |
1684 |
1684 |
31.95 |
|
|
|
6 |
E |
873 |
873 |
12.19 |
|
|
|
6 |
E |
873 |
873 |
12.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8962.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8962.0 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.