Vibrational Frequencies calculated at CID/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 |
2438 |
2271 |
21.90 |
|
|
|
2 |
A |
824 |
767 |
1.06 |
|
|
|
3 |
A |
418 |
389 |
0.05 |
|
|
|
4 |
A |
318 |
296 |
30.43 |
|
|
|
5 |
B |
2434 |
2268 |
27.86 |
|
|
|
6 |
B |
810 |
755 |
1.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3620.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3372.8 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.