Vibrational Frequencies calculated at CID/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 |
792 |
737 |
0.00 |
|
|
|
2 |
Ag |
395 |
368 |
0.00 |
|
|
|
3 |
B1u |
619 |
576 |
143.38 |
|
|
|
4 |
B2u |
304 |
283 |
84.89 |
|
|
|
5 |
B3g |
552 |
514 |
0.00 |
|
|
|
6 |
B3u |
59 |
55 |
111.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1360.5 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1265.9 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.