Vibrational Frequencies calculated at MP2/CEP-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 |
1924 |
1826 |
0.00 |
|
|
|
| 2 |
Ag |
784 |
744 |
0.00 |
|
|
|
| 3 |
Ag |
388 |
368 |
0.00 |
|
|
|
| 4 |
Au |
196 |
186 |
0.00 |
|
|
|
| 5 |
B1u |
1185 |
1125 |
385.95 |
|
|
|
| 6 |
B1u |
543 |
516 |
3.41 |
|
|
|
| 7 |
B2g |
426 |
404 |
0.00 |
|
|
|
| 8 |
B2u |
1359 |
1290 |
437.63 |
|
|
|
| 9 |
B2u |
202 |
192 |
5.56 |
|
|
|
| 10 |
B3g |
1364 |
1295 |
0.00 |
|
|
|
| 11 |
B3g |
538 |
511 |
0.00 |
|
|
|
| 12 |
B3u |
399 |
378 |
3.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4653.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4418.0 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.