Vibrational Frequencies calculated at CCD/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 |
2204 |
2108 |
51.77 |
|
|
|
2 |
A1 |
940 |
899 |
25.16 |
|
|
|
3 |
E |
2220 |
2123 |
91.04 |
|
|
|
3 |
E |
2220 |
2123 |
91.04 |
|
|
|
4 |
E |
1032 |
987 |
10.51 |
|
|
|
4 |
E |
1032 |
987 |
10.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4824.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4614.4 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.