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' |
2005 |
1923 |
402.70 |
250.43 |
0.35 |
0.52 |
| 2 |
A' |
874 |
838 |
72.45 |
13.20 |
0.43 |
0.60 |
| 3 |
A' |
825 |
792 |
126.05 |
7.47 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1851.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1776.4 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.