Vibrational Frequencies calculated at MP2/6-311G*
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 |
350 |
333 |
1.29 |
9.76 |
0.01 |
0.03 |
2 |
A1 |
255 |
242 |
0.78 |
2.27 |
0.39 |
0.56 |
3 |
E |
802 |
763 |
145.77 |
0.05 |
0.75 |
0.86 |
3 |
E |
802 |
763 |
145.77 |
0.05 |
0.75 |
0.86 |
4 |
E |
167 |
159 |
0.00 |
3.32 |
0.75 |
0.86 |
4 |
E |
167 |
159 |
0.00 |
3.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1271.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1208.7 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.