Vibrational Frequencies calculated at B2PLYP/6-31G*
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 |
500 |
475 |
0.01 |
|
|
|
2 |
A1 |
344 |
327 |
0.10 |
|
|
|
3 |
E |
909 |
863 |
209.64 |
|
|
|
3 |
E |
909 |
863 |
209.69 |
|
|
|
4 |
E |
281 |
266 |
0.14 |
|
|
|
4 |
E |
281 |
266 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1611.5 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 1529.7 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.