Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
| 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 |
1627 |
1627 |
48.54 |
63.12 |
0.32 |
0.48 |
| 2 |
Σ |
840 |
840 |
7.02 |
0.23 |
0.16 |
0.28 |
| 3 |
Π |
368 |
368 |
1.05 |
0.09 |
0.75 |
0.86 |
| 3 |
Π |
368 |
368 |
1.05 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1601.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1601.1 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.