Vibrational Frequencies calculated at PBE1PBE/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 |
475 |
451 |
28.92 |
|
|
|
2 |
A1 |
242 |
230 |
9.53 |
|
|
|
3 |
E |
592 |
563 |
198.35 |
|
|
|
3 |
E |
592 |
563 |
198.36 |
|
|
|
4 |
E |
165 |
157 |
2.25 |
|
|
|
4 |
E |
165 |
157 |
2.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1116.1 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1060.7 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.