Vibrational Frequencies calculated at CCSD(T)/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 |
3843 |
3699 |
|
|
|
|
| 2 |
Σ |
2848 |
2742 |
|
|
|
|
| 3 |
Σ |
1773 |
1707 |
|
|
|
|
| 4 |
Π |
726 |
699 |
|
|
|
|
| 4 |
Π |
726 |
699 |
|
|
|
|
| 5 |
Π |
425 |
409 |
|
|
|
|
| 5 |
Π |
425 |
409 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5383.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5181.5 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.