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 |
413 |
394 |
24.27 |
|
|
|
2 |
A1 |
201 |
192 |
3.94 |
|
|
|
3 |
E |
393 |
375 |
99.01 |
|
|
|
3 |
E |
393 |
375 |
99.01 |
|
|
|
4 |
E |
159 |
152 |
1.06 |
|
|
|
4 |
E |
159 |
152 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 859.2 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 819.8 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.