Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
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 |
792 |
758 |
0.00 |
|
|
|
2 |
Σu |
1041 |
996 |
376.43 |
|
|
|
3 |
Πu |
133 |
127 |
238.87 |
|
|
|
3 |
Πu |
133 |
127 |
238.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1048.8 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1003.7 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.