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 |
A |
3295 |
3295 |
3.28 |
|
|
|
2 |
A |
1421 |
1421 |
22.61 |
|
|
|
3 |
A |
1293 |
1293 |
120.37 |
|
|
|
4 |
A |
1175 |
1175 |
204.16 |
|
|
|
5 |
A |
839 |
839 |
192.51 |
|
|
|
6 |
A |
625 |
625 |
39.26 |
|
|
|
7 |
A |
440 |
440 |
0.93 |
|
|
|
8 |
A |
290 |
290 |
0.23 |
|
|
|
9 |
A |
207 |
207 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4792.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4792.3 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.