Vibrational Frequencies calculated at CISD/6-31G*
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 |
1164 |
1078 |
54.16 |
|
|
|
2 |
A1 |
725 |
671 |
17.82 |
|
|
|
3 |
E |
1377 |
1274 |
355.12 |
|
|
|
3 |
E |
1377 |
1274 |
355.12 |
|
|
|
4 |
E |
521 |
482 |
3.22 |
|
|
|
4 |
E |
521 |
482 |
3.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2842.1 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2631.2 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.