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 |
2314 |
2178 |
56.57 |
|
|
|
2 |
A1 |
983 |
925 |
32.78 |
|
|
|
3 |
E |
2326 |
2190 |
105.18 |
|
|
|
3 |
E |
2326 |
2190 |
105.18 |
|
|
|
4 |
E |
1100 |
1035 |
13.85 |
|
|
|
4 |
E |
1100 |
1035 |
13.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5073.9 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4776.6 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.