Vibrational Frequencies calculated at QCISD/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 |
A1 |
1919 |
1844 |
272.04 |
|
|
|
| 2 |
A1 |
940 |
903 |
31.68 |
|
|
|
| 3 |
A1 |
551 |
529 |
7.63 |
|
|
|
| 4 |
B1 |
724 |
696 |
43.02 |
|
|
|
| 5 |
B2 |
1308 |
1257 |
318.51 |
|
|
|
| 6 |
B2 |
617 |
593 |
13.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3029.4 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2911.6 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.