Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G
| 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' |
3531 |
3531 |
12.85 |
69.35 |
0.36 |
0.53 |
| 2 |
A' |
1297 |
1297 |
62.09 |
7.53 |
0.72 |
0.84 |
| 3 |
A' |
884 |
884 |
1.12 |
8.13 |
0.30 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2856.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2856.1 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.