Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
| 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 |
791 |
791 |
4.09 |
0.00 |
0.33 |
0.50 |
| 2 |
A1 |
295 |
295 |
16.14 |
11139.18 |
0.34 |
0.51 |
| 3 |
B2 |
6519 |
6519 |
0.00 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3802.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3802.4 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.