Vibrational Frequencies calculated at MP2=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 |
551 |
525 |
0.17 |
|
|
|
2 |
A1 |
368 |
350 |
0.29 |
|
|
|
3 |
E |
701 |
667 |
42.75 |
|
|
|
3 |
E |
701 |
667 |
42.75 |
|
|
|
4 |
E |
269 |
256 |
0.30 |
|
|
|
4 |
E |
269 |
256 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1430.3 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1360.8 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.