Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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' |
1488 |
1488 |
341.92 |
6.64 |
0.20 |
0.33 |
2 |
A' |
570 |
570 |
92.69 |
4.88 |
0.37 |
0.54 |
3 |
A' |
323 |
323 |
32.21 |
12.30 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1190.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1190.3 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.