Vibrational Frequencies calculated at MP2/daug-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 |
A' |
2073 |
2073 |
291.73 |
231.94 |
0.34 |
0.50 |
2 |
A' |
815 |
815 |
47.05 |
6.79 |
0.25 |
0.39 |
3 |
A' |
503 |
503 |
113.57 |
19.65 |
0.27 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 1694.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1694.9 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.