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 |
A' |
3778 |
3778 |
110.19 |
79.51 |
0.21 |
0.35 |
| 2 |
A' |
1161 |
1161 |
45.83 |
10.26 |
0.52 |
0.69 |
| 3 |
A' |
827 |
827 |
68.15 |
21.55 |
0.30 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2883.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2883.0 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.