Vibrational Frequencies calculated at CCSD/cc-pVQZ
| 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 |
367 |
349 |
0.00 |
|
|
|
| 2 |
Ag |
675 |
641 |
0.00 |
|
|
|
| 3 |
B1u |
680 |
646 |
290.90 |
|
|
|
| 4 |
B2u |
580 |
551 |
281.91 |
|
|
|
| 5 |
B3g |
569 |
541 |
0.00 |
|
|
|
| 6 |
B3u |
291 |
276 |
206.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1580.4 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 1502.2 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.