Vibrational Frequencies calculated at MP3=FULL/aug-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 |
2044 |
2044 |
489.77 |
|
|
|
2 |
A1 |
1021 |
1021 |
61.50 |
|
|
|
3 |
A1 |
600 |
600 |
5.65 |
|
|
|
4 |
B1 |
812 |
812 |
39.97 |
|
|
|
5 |
B2 |
1333 |
1333 |
417.12 |
|
|
|
6 |
B2 |
645 |
645 |
9.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3227.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3227.7 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.