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 |
1614 |
1521 |
0.00 |
46.89 |
0.57 |
0.73 |
| 2 |
Ag |
960 |
904 |
0.00 |
20.36 |
0.21 |
0.35 |
| 3 |
Ag |
461 |
434 |
0.00 |
27.66 |
0.37 |
0.54 |
| 4 |
Au |
66 |
62 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
1543 |
1454 |
435.51 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
884 |
832 |
223.19 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
898 |
846 |
0.00 |
1.35 |
0.75 |
0.86 |
| 8 |
B2u |
2038 |
1920 |
1197.45 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
372 |
350 |
0.10 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
2011 |
1895 |
0.00 |
2.06 |
0.75 |
0.86 |
| 11 |
B3g |
643 |
606 |
0.00 |
5.45 |
0.75 |
0.86 |
| 12 |
B3u |
595 |
560 |
46.10 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 6041.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5692.1 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.