Vibrational Frequencies calculated at MP2/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 |
3881 |
3686 |
197.95 |
|
|
|
| 2 |
Σ |
2919 |
2772 |
9.01 |
|
|
|
| 3 |
Σ |
1798 |
1708 |
32.09 |
|
|
|
| 4 |
Π |
741 |
704 |
1.11 |
|
|
|
| 4 |
Π |
741 |
704 |
1.11 |
|
|
|
| 5 |
Π |
475 |
451 |
107.65 |
|
|
|
| 5 |
Π |
475 |
451 |
107.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5515.4 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5238.0 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.