Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
| 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 |
781 |
752 |
74.55 |
|
|
|
| 2 |
A1 |
369 |
355 |
55.25 |
|
|
|
| 3 |
E |
903 |
869 |
189.41 |
|
|
|
| 3 |
E |
903 |
869 |
189.43 |
|
|
|
| 4 |
E |
256 |
247 |
10.85 |
|
|
|
| 4 |
E |
256 |
247 |
10.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1733.8 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 1668.5 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.