Vibrational Frequencies calculated at CCSD(T)/cc-pVDZ
| 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 |
1414 |
1384 |
|
|
|
|
| 2 |
Ag |
820 |
803 |
|
|
|
|
| 3 |
Ag |
279 |
273 |
|
|
|
|
| 4 |
Au |
96 |
94 |
|
|
|
|
| 5 |
B1u |
1301 |
1274 |
|
|
|
|
| 6 |
B1u |
759 |
743 |
|
|
|
|
| 7 |
B2g |
677 |
663 |
|
|
|
|
| 8 |
B2u |
1835 |
1796 |
|
|
|
|
| 9 |
B2u |
232 |
228 |
|
|
|
|
| 10 |
B3g |
1803 |
1765 |
|
|
|
|
| 11 |
B3g |
496 |
485 |
|
|
|
|
| 12 |
B3u |
435 |
425 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5073.0 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4965.4 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.