Vibrational Frequencies calculated at B2PLYP=FULL/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 |
2099 |
2099 |
12.32 |
0.43 |
0.59 |
0.74 |
2 |
Σ |
1168 |
1168 |
1.42 |
11.69 |
0.27 |
0.42 |
3 |
Π |
409 |
409 |
0.24 |
0.02 |
0.75 |
0.86 |
3 |
Π |
409 |
409 |
0.24 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2042.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2042.4 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.