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 |
2634 |
2481 |
490.12 |
33.60 |
0.27 |
0.42 |
| 2 |
Σ |
1393 |
1313 |
164.89 |
5.68 |
0.24 |
0.39 |
| 3 |
Π |
689 |
649 |
19.62 |
0.65 |
0.75 |
0.86 |
| 3 |
Π |
689 |
649 |
19.62 |
0.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2702.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2546.1 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.