Vibrational Frequencies calculated at QCISD(T)=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3251 |
3251 |
|
|
|
|
2 |
A |
1333 |
1333 |
|
|
|
|
3 |
A |
1148 |
1148 |
|
|
|
|
4 |
A |
882 |
882 |
|
|
|
|
5 |
A |
791 |
791 |
|
|
|
|
6 |
A |
406 |
406 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3905.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3905.5 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.