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 |
A' |
1818 |
1714 |
183.07 |
1.63 |
0.40 |
0.58 |
2 |
A' |
796 |
751 |
176.22 |
3.75 |
0.29 |
0.45 |
3 |
A' |
521 |
491 |
101.68 |
9.06 |
0.40 |
0.57 |
Unscaled Zero Point Vibrational Energy (zpe) 1567.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1478.1 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.