Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
2126 |
1998 |
549.92 |
|
|
|
| 2 |
Σ |
753 |
708 |
2.16 |
|
|
|
| 3 |
Π |
536 |
504 |
0.38 |
|
|
|
| 4 |
Π |
536 |
504 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1975.7 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 1856.9 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.