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 |
1024 |
982 |
33.79 |
7.85 |
0.01 |
0.01 |
2 |
A1 |
644 |
617 |
1.41 |
3.98 |
0.13 |
0.23 |
3 |
E |
885 |
848 |
211.89 |
3.96 |
0.75 |
0.86 |
3 |
E |
885 |
848 |
211.89 |
3.96 |
0.75 |
0.86 |
4 |
E |
485 |
465 |
1.26 |
1.63 |
0.75 |
0.86 |
4 |
E |
485 |
465 |
1.26 |
1.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2204.0 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2113.6 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.