Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
2028 |
2028 |
449.58 |
193.69 |
0.51 |
0.68 |
| 2 |
A' |
900 |
900 |
146.56 |
19.81 |
0.75 |
0.86 |
| 3 |
A' |
869 |
869 |
42.17 |
14.02 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1898.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1898.6 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.