Vibrational Frequencies calculated at CID/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 |
396 |
370 |
0.91 |
|
|
|
2 |
A1 |
215 |
201 |
0.55 |
|
|
|
3 |
E |
595 |
557 |
26.62 |
|
|
|
3 |
E |
595 |
557 |
26.61 |
|
|
|
4 |
E |
149 |
139 |
0.19 |
|
|
|
4 |
E |
149 |
139 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1049.5 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 981.5 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.