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' |
3987 |
3837 |
120.96 |
106.87 |
0.17 |
0.29 |
2 |
A' |
1211 |
1165 |
115.82 |
6.01 |
0.33 |
0.49 |
3 |
A' |
397 |
383 |
168.64 |
5.47 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 2797.5 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 2692.1 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.