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 |
A' |
3594 |
3327 |
24.98 |
|
|
|
2 |
A' |
1083 |
1002 |
53.33 |
|
|
|
3 |
A' |
676 |
626 |
1.31 |
|
|
|
4 |
A' |
313 |
290 |
0.08 |
|
|
|
5 |
A" |
1456 |
1348 |
0.03 |
|
|
|
6 |
A" |
782 |
724 |
39.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3951.6 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3658.4 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.