Vibrational Frequencies calculated at QCISD/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 |
3099 |
2918 |
22.08 |
|
|
|
| 2 |
A1 |
1238 |
1165 |
15.72 |
|
|
|
| 3 |
A1 |
508 |
478 |
7.02 |
|
|
|
| 4 |
E |
3196 |
3008 |
17.63 |
|
|
|
| 4 |
E |
3196 |
3008 |
17.63 |
|
|
|
| 5 |
E |
1485 |
1398 |
2.75 |
|
|
|
| 5 |
E |
1485 |
1398 |
2.75 |
|
|
|
| 6 |
E |
631 |
594 |
1.62 |
|
|
|
| 6 |
E |
631 |
594 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7733.8 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7280.6 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.