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 |
Ag |
1044 |
966 |
0.00 |
|
|
|
2 |
Ag |
705 |
653 |
0.00 |
|
|
|
3 |
B1u |
706 |
653 |
14.32 |
|
|
|
4 |
B2u |
879 |
813 |
53.75 |
|
|
|
5 |
B3g |
1022 |
946 |
0.00 |
|
|
|
6 |
B3u |
502 |
465 |
35.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2429.1 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2247.6 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.