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 |
3431 |
3292 |
|
|
|
|
2 |
A1 |
1182 |
1134 |
|
|
|
|
3 |
E |
3572 |
3427 |
|
|
|
|
3 |
E |
3572 |
3427 |
|
|
|
|
4 |
E |
1746 |
1675 |
|
|
|
|
4 |
E |
1746 |
1675 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7624.5 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 7314.1 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.