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 |
2472 |
2327 |
112.69 |
|
|
|
2 |
A1 |
892 |
839 |
68.16 |
|
|
|
3 |
A1 |
420 |
396 |
109.17 |
|
|
|
4 |
E |
1090 |
1026 |
236.02 |
|
|
|
4 |
E |
1090 |
1026 |
236.02 |
|
|
|
5 |
E |
919 |
865 |
51.91 |
|
|
|
5 |
E |
919 |
865 |
51.91 |
|
|
|
6 |
E |
310 |
292 |
20.40 |
|
|
|
6 |
E |
310 |
292 |
20.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4211.4 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 3964.2 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.