Vibrational Frequencies calculated at CID/3-21G
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' |
3598 |
3352 |
31.55 |
|
|
|
2 |
A' |
1705 |
1588 |
89.54 |
|
|
|
3 |
A' |
797 |
742 |
105.77 |
|
|
|
4 |
A' |
720 |
671 |
225.55 |
|
|
|
5 |
A" |
3724 |
3469 |
84.65 |
|
|
|
6 |
A" |
809 |
753 |
4.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5676.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5287.9 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.