Vibrational Frequencies calculated at CISD/3-21G*
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 |
765 |
714 |
0.00 |
|
|
|
2 |
Ag |
391 |
366 |
0.00 |
|
|
|
3 |
B1u |
614 |
574 |
139.87 |
|
|
|
4 |
B2u |
303 |
283 |
79.02 |
|
|
|
5 |
B3g |
547 |
512 |
0.00 |
|
|
|
6 |
B3u |
57 |
53 |
108.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1338.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1250.8 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.