Vibrational Frequencies calculated at CCD/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 |
A1 |
932 |
882 |
0.00 |
|
|
|
2 |
E |
437 |
414 |
0.00 |
|
|
|
2 |
E |
437 |
414 |
0.00 |
|
|
|
3 |
T2 |
1377 |
1303 |
393.84 |
|
|
|
3 |
T2 |
1377 |
1303 |
393.84 |
|
|
|
3 |
T2 |
1377 |
1303 |
393.84 |
|
|
|
4 |
T2 |
635 |
601 |
7.46 |
|
|
|
4 |
T2 |
635 |
601 |
7.46 |
|
|
|
4 |
T2 |
635 |
601 |
7.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3920.7 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3711.0 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.