Vibrational Frequencies calculated at QCISD(T)/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 |
2987 |
2800 |
|
|
|
|
| 2 |
A1 |
1795 |
1683 |
|
|
|
|
| 3 |
A1 |
1576 |
1477 |
|
|
|
|
| 4 |
B1 |
1195 |
1120 |
|
|
|
|
| 5 |
B2 |
3057 |
2865 |
|
|
|
|
| 6 |
B2 |
1289 |
1208 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5949.4 cm
-1
Scaled (by 0.9373) Zero Point Vibrational Energy (zpe) 5576.4 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.