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 |
A1 |
1730 |
1649 |
13.90 |
32.31 |
0.05 |
0.10 |
| 2 |
A1 |
812 |
774 |
169.08 |
44.66 |
0.17 |
0.29 |
| 3 |
B2 |
184 |
175 |
142.33 |
11.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1363.1 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1298.9 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.