Vibrational Frequencies calculated at MP2/CEP-121G
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 |
2150 |
2098 |
16.40 |
322.03 |
0.12 |
0.22 |
2 |
A1 |
750 |
732 |
106.54 |
1.00 |
0.73 |
0.85 |
3 |
E |
2204 |
2151 |
168.83 |
124.46 |
0.75 |
0.86 |
3 |
E |
2204 |
2151 |
168.83 |
124.46 |
0.75 |
0.86 |
4 |
E |
919 |
897 |
83.54 |
42.89 |
0.75 |
0.86 |
4 |
E |
919 |
897 |
83.54 |
42.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4572.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4462.4 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.