Vibrational Frequencies calculated at QCISD/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 |
1443 |
1384 |
0.00 |
|
|
|
| 2 |
Ag |
853 |
819 |
0.00 |
|
|
|
| 3 |
Ag |
348 |
334 |
0.00 |
|
|
|
| 4 |
Au |
94 |
91 |
0.00 |
|
|
|
| 5 |
B1u |
1343 |
1288 |
392.40 |
|
|
|
| 6 |
B1u |
784 |
752 |
204.94 |
|
|
|
| 7 |
B2g |
741 |
711 |
0.00 |
|
|
|
| 8 |
B2u |
1846 |
1771 |
590.10 |
|
|
|
| 9 |
B2u |
275 |
264 |
0.21 |
|
|
|
| 10 |
B3g |
1821 |
1748 |
0.00 |
|
|
|
| 11 |
B3g |
541 |
519 |
0.00 |
|
|
|
| 12 |
B3u |
480 |
461 |
20.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5285.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5070.9 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.