Vibrational Frequencies calculated at MP2/cc-pVQZ
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' |
692 |
657 |
0.00 |
10.13 |
0.04 |
0.08 |
2 |
A2" |
209 |
198 |
67.28 |
0.00 |
0.00 |
0.00 |
3 |
E' |
777 |
737 |
108.54 |
1.24 |
0.75 |
0.86 |
3 |
E' |
777 |
737 |
108.54 |
1.24 |
0.75 |
0.86 |
4 |
E' |
194 |
184 |
31.65 |
0.67 |
0.75 |
0.86 |
4 |
E' |
194 |
184 |
31.65 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1421.8 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1348.4 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.