Vibrational Frequencies calculated at MP2/TZVP
| 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 |
1824 |
0.00 |
|
|
|
| 2 |
Ag |
798 |
757 |
0.00 |
|
|
|
| 3 |
Ag |
404 |
383 |
0.00 |
|
|
|
| 4 |
Au |
201 |
191 |
0.00 |
|
|
|
| 5 |
B1u |
1207 |
1144 |
387.29 |
|
|
|
| 6 |
B1u |
562 |
533 |
3.01 |
|
|
|
| 7 |
B2g |
521 |
493 |
0.00 |
|
|
|
| 8 |
B2u |
1363 |
1292 |
442.68 |
|
|
|
| 9 |
B2u |
214 |
203 |
5.79 |
|
|
|
| 10 |
B3g |
1364 |
1293 |
0.00 |
|
|
|
| 11 |
B3g |
562 |
533 |
0.00 |
|
|
|
| 12 |
B3u |
408 |
387 |
3.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4764.6 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4516.4 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.