Vibrational Frequencies calculated at B2PLYP/cc-pVTZ
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 |
494 |
474 |
0.02 |
|
|
|
2 |
A1 |
344 |
330 |
0.25 |
|
|
|
3 |
E |
886 |
850 |
191.72 |
|
|
|
3 |
E |
886 |
850 |
191.77 |
|
|
|
4 |
E |
272 |
261 |
0.06 |
|
|
|
4 |
E |
272 |
261 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1576.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1512.5 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.