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 |
2131 |
2131 |
102.25 |
49.88 |
0.10 |
0.19 |
2 |
Σ |
482 |
482 |
138.17 |
22.83 |
0.73 |
0.84 |
3 |
Π |
262 |
262 |
4.90 |
9.61 |
0.75 |
0.86 |
3 |
Π |
262 |
262 |
4.90 |
9.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1567.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1567.9 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.