Vibrational Frequencies calculated at QCISD/6-311G**
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 |
2460 |
2347 |
49.34 |
|
|
|
2 |
A1 |
1056 |
1007 |
43.95 |
|
|
|
3 |
E |
2465 |
2352 |
89.25 |
|
|
|
3 |
E |
2465 |
2352 |
89.25 |
|
|
|
4 |
E |
1161 |
1108 |
20.56 |
|
|
|
4 |
E |
1161 |
1108 |
20.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5383.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 5136.4 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.