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 |
2917 |
2917 |
11.42 |
50.63 |
0.18 |
0.30 |
2 |
Σ |
1142 |
1142 |
25.36 |
44.29 |
0.27 |
0.42 |
3 |
Π |
696 |
696 |
0.01 |
5.73 |
0.75 |
0.86 |
3 |
Π |
696 |
696 |
0.01 |
5.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2725.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2725.0 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.