Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
2506 |
2506 |
160.49 |
85.79 |
0.33 |
0.49 |
2 |
A' |
992 |
992 |
56.23 |
9.22 |
0.75 |
0.86 |
3 |
A' |
502 |
502 |
43.60 |
12.08 |
0.33 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 2000.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2000.2 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.