Vibrational Frequencies calculated at QCISD(T)=FULL/Sadlej_pVTZ
| 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 |
3130 |
3130 |
0.00 |
|
|
|
| 2 |
A1 |
1134 |
1134 |
0.00 |
|
|
|
| 3 |
A1 |
696 |
696 |
0.00 |
|
|
|
| 4 |
E |
1377 |
1377 |
0.00 |
|
|
|
| 4 |
E |
1377 |
1377 |
0.00 |
|
|
|
| 5 |
E |
1166 |
1166 |
0.00 |
|
|
|
| 5 |
E |
1166 |
1166 |
0.00 |
|
|
|
| 6 |
E |
504 |
504 |
0.00 |
|
|
|
| 6 |
E |
504 |
504 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5526.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5526.6 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.