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 |
Ag |
737 |
694 |
0.00 |
1.26 |
0.09 |
0.16 |
| 2 |
Ag |
392 |
369 |
0.00 |
0.11 |
0.37 |
0.54 |
| 3 |
B1u |
741 |
699 |
265.45 |
0.00 |
0.09 |
0.17 |
| 4 |
B2u |
620 |
584 |
316.88 |
0.00 |
0.75 |
0.86 |
| 5 |
B3g |
614 |
579 |
0.00 |
0.42 |
0.75 |
0.86 |
| 6 |
B3u |
311 |
293 |
219.64 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1707.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1609.2 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.