Vibrational Frequencies calculated at CCSD/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 |
3871 |
3729 |
186.98 |
|
|
|
| 2 |
Σ |
2863 |
2758 |
16.00 |
|
|
|
| 3 |
Σ |
1810 |
1744 |
48.04 |
|
|
|
| 4 |
Π |
745 |
718 |
1.77 |
|
|
|
| 4 |
Π |
745 |
718 |
1.77 |
|
|
|
| 5 |
Π |
453 |
437 |
115.08 |
|
|
|
| 5 |
Π |
453 |
437 |
115.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5470.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5269.9 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.