Vibrational Frequencies calculated at B2PLYP=FULL/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 |
845 |
810 |
96.08 |
7.76 |
0.23 |
0.37 |
| 2 |
A1 |
335 |
321 |
9.64 |
1.26 |
0.68 |
0.81 |
| 3 |
B2 |
841 |
806 |
145.55 |
6.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1010.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 968.3 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.