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 |
2506 |
2361 |
53.28 |
65.64 |
0.13 |
0.23 |
| 2 |
Σ |
479 |
452 |
177.16 |
15.93 |
0.75 |
0.86 |
| 3 |
Π |
212 |
200 |
10.70 |
15.04 |
0.75 |
0.86 |
| 3 |
Π |
212 |
200 |
10.70 |
15.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1705.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1606.4 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.