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 |
A1 |
1062 |
1002 |
38.69 |
6.99 |
0.00 |
0.00 |
2 |
A1 |
654 |
617 |
2.97 |
2.87 |
0.26 |
0.41 |
3 |
E |
960 |
906 |
188.05 |
3.55 |
0.75 |
0.86 |
3 |
E |
960 |
906 |
188.05 |
3.55 |
0.75 |
0.86 |
4 |
E |
490 |
462 |
0.12 |
1.65 |
0.75 |
0.86 |
4 |
E |
490 |
462 |
0.12 |
1.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2308.1 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2176.5 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.