Vibrational Frequencies calculated at CCD/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 |
365 |
349 |
0.00 |
|
|
|
| 2 |
Ag |
699 |
669 |
0.00 |
|
|
|
| 3 |
B1u |
689 |
659 |
206.73 |
|
|
|
| 4 |
B2u |
580 |
555 |
296.47 |
|
|
|
| 5 |
B3g |
573 |
549 |
0.00 |
|
|
|
| 6 |
B3u |
306 |
293 |
221.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1606.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1536.8 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.