Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
1944 |
1836 |
0.00 |
|
|
|
| 2 |
Ag |
808 |
763 |
0.00 |
|
|
|
| 3 |
Ag |
402 |
379 |
0.00 |
|
|
|
| 4 |
Au |
205 |
194 |
0.00 |
|
|
|
| 5 |
B1u |
1230 |
1162 |
335.05 |
|
|
|
| 6 |
B1u |
562 |
531 |
2.47 |
|
|
|
| 7 |
B2g |
519 |
490 |
0.00 |
|
|
|
| 8 |
B2u |
1404 |
1326 |
350.44 |
|
|
|
| 9 |
B2u |
204 |
193 |
4.46 |
|
|
|
| 10 |
B3g |
1401 |
1323 |
0.00 |
|
|
|
| 11 |
B3g |
560 |
529 |
0.00 |
|
|
|
| 12 |
B3u |
439 |
415 |
4.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4839.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 4570.5 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.