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 |
427 |
407 |
24.31 |
|
|
|
2 |
A1 |
210 |
200 |
3.86 |
|
|
|
3 |
E |
409 |
390 |
91.90 |
|
|
|
3 |
E |
409 |
390 |
91.90 |
|
|
|
4 |
E |
170 |
162 |
1.06 |
|
|
|
4 |
E |
170 |
162 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 897.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 854.3 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.