Vibrational Frequencies calculated at B2PLYP=FULL/Def2TZVPP
| 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' |
4021 |
4021 |
136.60 |
90.82 |
0.21 |
0.34 |
| 2 |
A' |
1258 |
1258 |
112.68 |
5.20 |
0.56 |
0.71 |
| 3 |
A' |
381 |
381 |
173.31 |
8.12 |
0.58 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 2829.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2829.9 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.