Vibrational Frequencies calculated at MP2=FULL/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 |
2291 |
2176 |
1045.73 |
|
|
|
| 2 |
Σ |
1840 |
1749 |
0.30 |
|
|
|
| 3 |
Σ |
909 |
864 |
0.23 |
|
|
|
| 4 |
Π |
461 |
438 |
25.91 |
|
|
|
| 4 |
Π |
461 |
438 |
25.91 |
|
|
|
| 5 |
Π |
91i |
86i |
2.48 |
|
|
|
| 5 |
Π |
91i |
86i |
2.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2890.0 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 2745.8 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.