Vibrational Frequencies calculated at QCISD/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 |
2310 |
2200 |
1603.37 |
|
|
|
| 2 |
Σ |
1965 |
1872 |
28.92 |
|
|
|
| 3 |
Σ |
971 |
925 |
0.01 |
|
|
|
| 4 |
Π |
595 |
567 |
41.27 |
|
|
|
| 4 |
Π |
595 |
567 |
41.27 |
|
|
|
| 5 |
Π |
144 |
137 |
2.61 |
|
|
|
| 5 |
Π |
144 |
137 |
2.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3362.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3202.1 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.