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 |
A1' |
768 |
718 |
0.00 |
|
|
|
2 |
A2" |
306 |
286 |
155.59 |
|
|
|
3 |
E' |
1081 |
1010 |
135.05 |
|
|
|
3 |
E' |
1081 |
1010 |
135.05 |
|
|
|
4 |
E' |
256 |
239 |
40.60 |
|
|
|
4 |
E' |
256 |
239 |
40.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1874.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1751.2 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.