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 |
3676 |
3464 |
60.72 |
17.31 |
0.24 |
0.38 |
2 |
Σ |
2439 |
2298 |
11.81 |
39.51 |
0.23 |
0.38 |
3 |
Π |
891 |
840 |
38.07 |
0.46 |
0.75 |
0.86 |
3 |
Π |
891 |
840 |
38.07 |
0.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3948.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3720.4 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.