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 |
Σg |
289 |
289 |
0.00 |
3.63 |
0.25 |
0.40 |
2 |
Σu |
1255 |
1255 |
292.90 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
230 |
230 |
11.86 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
230 |
230 |
11.86 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1002.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1002.2 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.