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' |
1421 |
1313 |
201.59 |
|
|
|
2 |
A' |
896 |
828 |
198.16 |
|
|
|
3 |
A' |
551 |
509 |
37.06 |
|
|
|
4 |
A' |
388 |
358 |
6.88 |
|
|
|
5 |
A" |
844 |
779 |
212.19 |
|
|
|
6 |
A" |
393 |
363 |
7.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2246.2 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2074.8 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.