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 |
A1 |
681 |
681 |
10.83 |
72.74 |
0.26 |
0.42 |
2 |
A1 |
222 |
222 |
4.03 |
5.91 |
0.69 |
0.82 |
3 |
B2 |
418 |
418 |
80.81 |
2.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 660.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 660.5 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.