Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
| 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 |
2337 |
2216 |
1201.53 |
|
|
|
| 2 |
Σ |
1942 |
1842 |
14.42 |
|
|
|
| 3 |
Σ |
961 |
911 |
1.60 |
|
|
|
| 4 |
Π |
602 |
571 |
26.63 |
|
|
|
| 4 |
Π |
602 |
571 |
26.63 |
|
|
|
| 5 |
Π |
191 |
181 |
6.77 |
|
|
|
| 5 |
Π |
191 |
181 |
6.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3411.7 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 3235.7 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.