Vibrational Frequencies calculated at MP2/aug-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 |
A' |
1732 |
1651 |
371.10 |
25.38 |
0.04 |
0.08 |
2 |
A' |
933 |
889 |
13.10 |
38.55 |
0.16 |
0.28 |
3 |
A' |
536 |
511 |
1.23 |
75.02 |
0.44 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 1600.2 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1524.8 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.