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' |
2044 |
1891 |
469.80 |
|
|
|
2 |
A' |
1205 |
1115 |
484.55 |
|
|
|
3 |
A' |
819 |
758 |
98.02 |
|
|
|
4 |
A' |
534 |
495 |
0.94 |
|
|
|
5 |
A' |
434 |
401 |
1.18 |
|
|
|
6 |
A" |
716 |
662 |
27.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2875.8 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2661.0 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.