Vibrational Frequencies calculated at B2PLYP=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 |
A' |
3763 |
3610 |
105.53 |
93.36 |
0.18 |
0.30 |
| 2 |
A' |
1175 |
1127 |
47.51 |
6.28 |
0.36 |
0.53 |
| 3 |
A' |
844 |
810 |
69.02 |
16.03 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2891.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2773.7 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.