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 |
A1 |
838 |
838 |
77.86 |
9.68 |
0.16 |
0.27 |
| 2 |
A1 |
349 |
349 |
4.08 |
1.79 |
0.65 |
0.79 |
| 3 |
B2 |
809 |
809 |
150.53 |
6.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 997.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 997.5 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.