Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1907 |
1907 |
487.68 |
230.94 |
0.51 |
0.67 |
2 |
A' |
836 |
836 |
93.49 |
34.21 |
0.75 |
0.86 |
3 |
A' |
771 |
771 |
43.98 |
12.38 |
0.50 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 1756.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1756.8 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.