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 |
3148 |
3148 |
16.32 |
122.55 |
0.13 |
0.24 |
| 2 |
A1 |
1503 |
1503 |
5.91 |
6.57 |
0.75 |
0.86 |
| 3 |
A1 |
902 |
902 |
1.76 |
33.92 |
0.18 |
0.30 |
| 4 |
B1 |
980 |
980 |
62.78 |
0.41 |
0.75 |
0.86 |
| 5 |
B2 |
3251 |
3251 |
0.95 |
102.98 |
0.75 |
0.86 |
| 6 |
B2 |
965 |
965 |
9.34 |
1.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5374.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5374.0 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.