Vibrational Frequencies calculated at QCISD/cc-pVTZ
| 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 |
1625 |
1553 |
12.02 |
|
|
|
| 2 |
Ag |
277 |
265 |
78.25 |
|
|
|
| 3 |
Ag |
149 |
142 |
78.89 |
|
|
|
| 4 |
Au |
58 |
56 |
78.92 |
|
|
|
| 5 |
B1u |
659 |
630 |
13.56 |
|
|
|
| 6 |
B1u |
194 |
185 |
57.89 |
|
|
|
| 7 |
B2g |
510 |
487 |
12.12 |
|
|
|
| 8 |
B2u |
807 |
771 |
13.07 |
|
|
|
| 9 |
B2u |
121 |
115 |
68.89 |
|
|
|
| 10 |
B3g |
929 |
888 |
12.29 |
|
|
|
| 11 |
B3g |
219 |
209 |
70.39 |
|
|
|
| 12 |
B3u |
257 |
246 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2902.3 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2773.2 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.