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 |
3427 |
3226 |
16.53 |
|
|
|
2 |
A1 |
1408 |
1326 |
90.07 |
|
|
|
3 |
A1 |
601 |
566 |
12.63 |
|
|
|
4 |
E |
3528 |
3321 |
53.09 |
|
|
|
4 |
E |
3528 |
3321 |
53.09 |
|
|
|
5 |
E |
1776 |
1671 |
45.47 |
|
|
|
5 |
E |
1776 |
1671 |
45.47 |
|
|
|
6 |
E |
855 |
805 |
52.34 |
|
|
|
6 |
E |
855 |
805 |
52.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8877.0 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 8355.9 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.