Vibrational Frequencies calculated at CCSD/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 |
364 |
344 |
0.00 |
|
|
|
| 2 |
Ag |
697 |
660 |
0.00 |
|
|
|
| 3 |
B1u |
686 |
650 |
202.30 |
|
|
|
| 4 |
B2u |
578 |
548 |
294.12 |
|
|
|
| 5 |
B3g |
571 |
541 |
0.00 |
|
|
|
| 6 |
B3u |
304 |
288 |
216.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1599.8 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1515.5 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.