Vibrational Frequencies calculated at CCSD(T)/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 |
1394 |
1341 |
|
|
|
|
| 2 |
Ag |
799 |
769 |
|
|
|
|
| 3 |
Ag |
279 |
268 |
|
|
|
|
| 4 |
Au |
92 |
88 |
|
|
|
|
| 5 |
B1u |
1292 |
1243 |
|
|
|
|
| 6 |
B1u |
742 |
714 |
|
|
|
|
| 7 |
B2g |
654 |
630 |
|
|
|
|
| 8 |
B2u |
1813 |
1744 |
|
|
|
|
| 9 |
B2u |
237 |
228 |
|
|
|
|
| 10 |
B3g |
1784 |
1717 |
|
|
|
|
| 11 |
B3g |
497 |
478 |
|
|
|
|
| 12 |
B3u |
428 |
412 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5005.7 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 4816.0 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.