Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2476 |
2369 |
1093.24 |
|
|
|
2 |
Σ |
1298 |
1241 |
3.08 |
|
|
|
3 |
Π |
632 |
605 |
15.99 |
|
|
|
3 |
Π |
584 |
558 |
54.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2495.2 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 2386.4 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.