Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
3496 |
3365 |
96.53 |
|
|
|
2 |
Σ |
2133 |
2053 |
26.67 |
|
|
|
3 |
Σ |
607 |
584 |
1.32 |
|
|
|
4 |
Π |
583 |
561 |
46.30 |
|
|
|
4 |
Π |
583 |
561 |
46.30 |
|
|
|
5 |
Π |
291 |
280 |
4.97 |
|
|
|
5 |
Π |
291 |
280 |
4.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3992.2 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 3841.7 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.