Vibrational Frequencies calculated at CISD/6-311G*
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' |
3830 |
3544 |
296.67 |
|
|
|
2 |
A' |
2122 |
1963 |
929.48 |
|
|
|
3 |
A' |
901 |
834 |
9.42 |
|
|
|
4 |
A' |
598 |
554 |
391.77 |
|
|
|
5 |
A' |
453 |
419 |
218.42 |
|
|
|
6 |
A" |
497 |
460 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4200.9 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3887.1 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.