Vibrational Frequencies calculated at QCISD(T)/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 |
A1 |
3011 |
2871 |
|
|
|
|
| 2 |
E |
1634 |
1559 |
|
|
|
|
| 2 |
E |
1634 |
1558 |
|
|
|
|
| 3 |
T2 |
3110 |
2966 |
|
|
|
|
| 3 |
T2 |
3110 |
2966 |
|
|
|
|
| 3 |
T2 |
3110 |
2966 |
|
|
|
|
| 4 |
T2 |
1428 |
1362 |
|
|
|
|
| 4 |
T2 |
1428 |
1362 |
|
|
|
|
| 4 |
T2 |
1428 |
1362 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9946.8 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 9486.2 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.