Vibrational Frequencies calculated at MP2/6-31G*
| 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 |
2902 |
2737 |
19.91 |
50.52 |
0.27 |
0.43 |
| 2 |
Σ |
1221 |
1152 |
28.76 |
62.17 |
0.26 |
0.41 |
| 3 |
Π |
693 |
654 |
1.11 |
1.53 |
0.75 |
0.86 |
| 3 |
Π |
693 |
654 |
1.11 |
1.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2755.2 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2598.1 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.