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 |
2172 |
564.46 |
79.37 |
0.14 |
0.24 |
2 |
Σ |
584 |
551 |
204.95 |
12.83 |
0.74 |
0.85 |
3 |
Π |
149 |
140 |
0.51 |
10.16 |
0.75 |
0.86 |
3 |
Π |
149 |
140 |
0.51 |
10.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1593.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1501.7 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.