Vibrational Frequencies calculated at MP2/CEP-121G*
| 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 |
2296 |
2188 |
1222.16 |
|
|
|
| 2 |
Σ |
1883 |
1794 |
6.43 |
|
|
|
| 3 |
Σ |
923 |
880 |
0.01 |
|
|
|
| 4 |
Π |
595 |
567 |
19.57 |
|
|
|
| 4 |
Π |
595 |
567 |
19.57 |
|
|
|
| 5 |
Π |
253 |
241 |
9.44 |
|
|
|
| 5 |
Π |
253 |
241 |
9.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3399.8 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3239.3 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.