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 |
A |
2378 |
2285 |
20.25 |
|
|
|
2 |
A |
792 |
761 |
0.10 |
|
|
|
3 |
A |
378 |
363 |
6.83 |
|
|
|
4 |
A |
314 |
302 |
0.01 |
|
|
|
5 |
B |
2379 |
2287 |
23.99 |
|
|
|
6 |
B |
794 |
763 |
11.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3517.1 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3380.2 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.