Vibrational Frequencies calculated at CISD/6-31G**
| 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 |
2807 |
2575 |
10.16 |
|
|
|
| 2 |
A |
961 |
881 |
2.41 |
|
|
|
| 3 |
A |
540 |
496 |
0.00 |
|
|
|
| 4 |
A |
447 |
410 |
17.50 |
|
|
|
| 5 |
B |
2808 |
2576 |
13.68 |
|
|
|
| 6 |
B |
959 |
880 |
16.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4260.8 cm
-1
Scaled (by 0.9176) Zero Point Vibrational Energy (zpe) 3909.7 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.