Vibrational Frequencies calculated at MP2/6-31G(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 |
2379 |
2247 |
1070.45 |
|
|
|
| 2 |
Σ |
1938 |
1831 |
10.13 |
|
|
|
| 3 |
Σ |
951 |
898 |
0.01 |
|
|
|
| 4 |
Π |
595 |
562 |
19.51 |
|
|
|
| 4 |
Π |
595 |
562 |
19.51 |
|
|
|
| 5 |
Π |
166 |
156 |
8.48 |
|
|
|
| 5 |
Π |
166 |
156 |
8.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3394.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3205.9 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.