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' |
3585 |
3317 |
2.17 |
|
|
|
2 |
A' |
1729 |
1600 |
28.81 |
|
|
|
3 |
A' |
1161 |
1074 |
93.22 |
|
|
|
4 |
A' |
729 |
675 |
4.65 |
|
|
|
5 |
A" |
3680 |
3405 |
6.59 |
|
|
|
6 |
A" |
1272 |
1177 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6078.1 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5624.0 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.