Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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' |
696 |
661 |
0.00 |
8.94 |
0.05 |
0.09 |
2 |
A2" |
209 |
198 |
68.24 |
0.00 |
0.00 |
0.00 |
3 |
E' |
790 |
750 |
101.52 |
1.22 |
0.75 |
0.86 |
3 |
E' |
790 |
750 |
101.52 |
1.22 |
0.75 |
0.86 |
4 |
E' |
197 |
187 |
31.98 |
0.77 |
0.75 |
0.86 |
4 |
E' |
197 |
187 |
31.98 |
0.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1438.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1366.1 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.