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 |
2245 |
2139 |
0.00 |
298.21 |
0.00 |
0.00 |
2 |
E |
979 |
933 |
0.00 |
46.86 |
0.75 |
0.86 |
2 |
E |
979 |
933 |
0.00 |
46.86 |
0.75 |
0.86 |
3 |
T2 |
2270 |
2163 |
142.34 |
96.02 |
0.75 |
0.86 |
3 |
T2 |
2270 |
2163 |
142.34 |
96.02 |
0.75 |
0.86 |
3 |
T2 |
2270 |
2163 |
142.34 |
96.02 |
0.75 |
0.86 |
4 |
T2 |
928 |
884 |
153.79 |
8.56 |
0.75 |
0.86 |
4 |
T2 |
928 |
884 |
153.79 |
8.56 |
0.75 |
0.86 |
4 |
T2 |
928 |
884 |
153.79 |
8.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6898.5 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 6572.9 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.