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 |
A' |
968 |
968 |
5.31 |
5.91 |
0.69 |
0.82 |
2 |
A' |
646 |
646 |
0.99 |
6.70 |
0.34 |
0.51 |
3 |
A' |
322 |
322 |
7.18 |
4.56 |
0.70 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 967.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 967.6 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.