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 |
2476 |
2322 |
37.38 |
|
|
|
| 2 |
A |
822 |
771 |
1.11 |
|
|
|
| 3 |
A |
415 |
389 |
0.07 |
|
|
|
| 4 |
A |
334 |
314 |
30.17 |
|
|
|
| 5 |
B |
2472 |
2318 |
46.89 |
|
|
|
| 6 |
B |
808 |
757 |
2.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3663.3 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3435.5 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.