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 |
3127 |
2888 |
22.82 |
|
|
|
| 2 |
A1 |
1270 |
1173 |
6.62 |
|
|
|
| 3 |
A1 |
523 |
483 |
9.80 |
|
|
|
| 4 |
E |
3217 |
2971 |
15.25 |
|
|
|
| 4 |
E |
3217 |
2971 |
15.25 |
|
|
|
| 5 |
E |
1514 |
1398 |
4.88 |
|
|
|
| 5 |
E |
1514 |
1398 |
4.88 |
|
|
|
| 6 |
E |
643 |
594 |
2.30 |
|
|
|
| 6 |
E |
643 |
594 |
2.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7833.3 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7235.6 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.