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 |
2923 |
2737 |
21.09 |
49.30 |
0.26 |
0.41 |
2 |
Σ |
1221 |
1144 |
28.26 |
62.24 |
0.25 |
0.41 |
3 |
Π |
692 |
649 |
1.86 |
1.70 |
0.75 |
0.86 |
3 |
Π |
692 |
649 |
1.86 |
1.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2764.4 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2588.9 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.