Vibrational Frequencies calculated at QCISD/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 |
3911 |
3705 |
250.68 |
|
|
|
| 2 |
Σ |
2089 |
1979 |
46.17 |
|
|
|
| 3 |
Π |
540 |
512 |
133.89 |
|
|
|
| 3 |
Π |
540 |
512 |
133.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3540.1 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 3353.9 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.