Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
| 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 |
1891 |
1891 |
239.85 |
21.85 |
0.25 |
0.40 |
| 2 |
Σ |
938 |
938 |
51.01 |
3.44 |
0.37 |
0.54 |
| 3 |
Π |
280 |
280 |
0.33 |
0.24 |
0.75 |
0.86 |
| 3 |
Π |
280 |
280 |
0.33 |
0.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1694.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1694.5 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.