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 |
1785 |
1681 |
0.00 |
95.60 |
0.44 |
0.61 |
| 2 |
Ag |
286 |
270 |
0.00 |
13.90 |
0.14 |
0.25 |
| 3 |
Ag |
163 |
154 |
0.00 |
2.42 |
0.60 |
0.75 |
| 4 |
Au |
64 |
61 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
686 |
647 |
31.91 |
0.00 |
0.75 |
0.86 |
| 6 |
B1u |
209 |
197 |
0.09 |
0.00 |
0.75 |
0.86 |
| 7 |
B2g |
587 |
553 |
0.00 |
3.89 |
0.75 |
0.86 |
| 8 |
B2u |
827 |
779 |
91.82 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
134 |
126 |
0.24 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
980 |
923 |
0.00 |
11.00 |
0.75 |
0.86 |
| 11 |
B3g |
232 |
219 |
0.00 |
4.03 |
0.75 |
0.86 |
| 12 |
B3u |
280 |
263 |
0.95 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3116.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2936.6 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.