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 |
1742 |
1652 |
13.00 |
27.90 |
0.07 |
0.12 |
2 |
A1 |
823 |
780 |
166.72 |
37.84 |
0.22 |
0.36 |
3 |
B2 |
219 |
207 |
141.62 |
11.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1391.6 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1319.8 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.