Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
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' |
2044 |
1967 |
255.10 |
213.83 |
0.35 |
0.52 |
2 |
A' |
773 |
743 |
38.70 |
5.49 |
0.20 |
0.33 |
3 |
A' |
394 |
379 |
67.78 |
22.14 |
0.23 |
0.38 |
Unscaled Zero Point Vibrational Energy (zpe) 1605.4 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 1544.8 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.