Vibrational Frequencies calculated at QCISD(T)/aug-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 |
A1 |
1784 |
1725 |
|
|
|
|
| 2 |
A1 |
1041 |
1006 |
|
|
|
|
| 3 |
A1 |
627 |
606 |
|
|
|
|
| 4 |
A1 |
434 |
420 |
|
|
|
|
| 5 |
A1 |
254 |
246 |
|
|
|
|
| 6 |
A2 |
155 |
150 |
|
|
|
|
| 7 |
B1 |
569 |
550 |
|
|
|
|
| 8 |
B1 |
314 |
304 |
|
|
|
|
| 9 |
B2 |
1343 |
1298 |
|
|
|
|
| 10 |
B2 |
996 |
963 |
|
|
|
|
| 11 |
B2 |
458 |
443 |
|
|
|
|
| 12 |
B2 |
182 |
176 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4078.8 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3943.4 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.