Vibrational Frequencies calculated at CISD/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' |
919 |
858 |
79.57 |
|
|
|
2 |
A' |
676 |
631 |
14.62 |
|
|
|
3 |
A' |
388 |
363 |
22.90 |
|
|
|
4 |
A' |
236 |
221 |
11.32 |
|
|
|
5 |
A" |
853 |
797 |
331.35 |
|
|
|
6 |
A" |
471 |
440 |
7.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1771.1 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1655.0 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.