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 |
2988 |
2815 |
50.00 |
61.54 |
0.27 |
0.42 |
| 2 |
Σ |
1247 |
1175 |
120.17 |
39.24 |
0.23 |
0.38 |
| 3 |
Π |
777 |
732 |
7.99 |
1.27 |
0.75 |
0.86 |
| 3 |
Π |
777 |
732 |
7.99 |
1.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2894.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2726.8 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.