Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
2225 |
2157 |
69.74 |
|
|
|
2 |
Σ |
1028 |
996 |
62.69 |
|
|
|
3 |
Π |
444 |
431 |
5.37 |
|
|
|
3 |
Π |
444 |
431 |
5.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2070.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2007.0 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.