Vibrational Frequencies calculated at MP2/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' |
2093 |
1994 |
292.70 |
212.49 |
0.40 |
0.57 |
2 |
A' |
838 |
798 |
56.24 |
29.62 |
0.75 |
0.86 |
3 |
A' |
530 |
505 |
110.16 |
19.27 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1730.2 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1648.0 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.