Vibrational Frequencies calculated at MP2=FULL/6-311G**
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 |
2482 |
2354 |
970.08 |
|
|
|
2 |
Σ |
1305 |
1237 |
2.03 |
|
|
|
3 |
Π |
630 |
598 |
17.97 |
|
|
|
3 |
Π |
584 |
554 |
61.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2500.2 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2371.7 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.