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 |
Σ |
2306 |
2173 |
1181.39 |
27.92 |
0.38 |
0.55 |
2 |
Σ |
889 |
838 |
46.76 |
7.97 |
0.19 |
0.32 |
3 |
Π |
567 |
534 |
19.77 |
1.27 |
0.75 |
0.86 |
3 |
Π |
567 |
534 |
19.77 |
1.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2164.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2039.0 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.