Vibrational Frequencies calculated at CID/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 |
1495 |
1381 |
268.49 |
|
|
|
| 2 |
A1 |
913 |
843 |
37.77 |
|
|
|
| 3 |
A1 |
483 |
446 |
40.73 |
|
|
|
| 4 |
E |
1048 |
968 |
246.88 |
|
|
|
| 4 |
E |
1048 |
968 |
246.88 |
|
|
|
| 5 |
E |
483 |
446 |
58.90 |
|
|
|
| 5 |
E |
483 |
446 |
58.90 |
|
|
|
| 6 |
E |
332 |
307 |
0.26 |
|
|
|
| 6 |
E |
332 |
307 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3308.2 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3055.7 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.