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 |
Σ |
1535 |
1535 |
3.68 |
87.68 |
0.26 |
0.41 |
| 2 |
Σ |
1238 |
1238 |
14.15 |
2.89 |
0.48 |
0.65 |
| 3 |
Π |
396 |
396 |
4.76 |
0.00 |
0.75 |
0.86 |
| 3 |
Π |
396 |
396 |
4.76 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1782.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1782.8 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.