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 |
Σg |
1374 |
1311 |
0.00 |
|
|
|
| 2 |
Σu |
2431 |
2320 |
634.71 |
|
|
|
| 3 |
Πu |
675 |
644 |
34.43 |
|
|
|
| 3 |
Πu |
675 |
644 |
34.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2577.9 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2459.6 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.