Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
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 |
827 |
793 |
124.33 |
9.63 |
0.30 |
0.46 |
2 |
A1 |
326 |
313 |
7.50 |
0.98 |
0.56 |
0.72 |
3 |
B2 |
807 |
774 |
188.72 |
7.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 980.0 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 939.8 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.