Vibrational Frequencies calculated at HF/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2345 |
2209 |
0.00 |
100.25 |
0.45 |
0.62 |
2 |
Σg |
1021 |
962 |
0.00 |
277.57 |
0.36 |
0.53 |
3 |
Σu |
1740 |
1640 |
142.35 |
0.00 |
0.00 |
0.00 |
4 |
Πg |
408 |
384 |
0.00 |
5.25 |
0.75 |
0.86 |
4 |
Πg |
408 |
384 |
0.00 |
5.25 |
0.75 |
0.86 |
5 |
Πu |
210 |
197 |
25.62 |
0.00 |
0.00 |
0.00 |
5 |
Πu |
210 |
197 |
25.62 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3170.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2987.3 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.