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 |
A' |
1707 |
1597 |
253.09 |
|
|
|
2 |
A' |
852 |
797 |
22.14 |
|
|
|
3 |
A' |
636 |
595 |
6.00 |
|
|
|
4 |
A' |
529 |
495 |
171.56 |
|
|
|
5 |
A' |
236 |
220 |
0.23 |
|
|
|
6 |
A" |
315 |
295 |
3.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2137.7 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1999.2 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.