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 |
A1 |
2108 |
1951 |
541.58 |
|
|
|
2 |
A1 |
1043 |
965 |
63.13 |
|
|
|
3 |
A1 |
615 |
569 |
6.94 |
|
|
|
4 |
B1 |
838 |
776 |
53.27 |
|
|
|
5 |
B2 |
1361 |
1259 |
479.05 |
|
|
|
6 |
B2 |
661 |
612 |
12.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3312.9 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3065.4 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.