Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
| 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 |
1550 |
1461 |
0.00 |
19.81 |
0.20 |
0.33 |
| 2 |
Ag |
283 |
267 |
0.00 |
9.12 |
0.12 |
0.21 |
| 3 |
Ag |
151 |
142 |
0.00 |
1.60 |
0.56 |
0.71 |
| 4 |
Au |
58 |
55 |
0.00 |
0.00 |
0.75 |
0.86 |
| 5 |
B1u |
666 |
628 |
22.46 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
197 |
186 |
0.11 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
489 |
461 |
0.00 |
0.01 |
0.75 |
0.86 |
| 8 |
B2u |
823 |
776 |
94.05 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
122 |
115 |
0.11 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
913 |
861 |
0.00 |
0.19 |
0.75 |
0.86 |
| 11 |
B3g |
219 |
206 |
0.00 |
1.66 |
0.75 |
0.86 |
| 12 |
B3u |
250 |
236 |
1.54 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2860.4 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2696.5 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.