Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
A' |
1060 |
1019 |
108.38 |
25.53 |
0.41 |
0.58 |
| 2 |
A' |
638 |
613 |
34.67 |
27.07 |
0.12 |
0.22 |
| 3 |
A' |
352 |
339 |
6.63 |
6.57 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 1024.7 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 985.5 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.