Vibrational Frequencies calculated at QCISD/aug-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 |
A1 |
869 |
842 |
95.68 |
|
|
|
| 2 |
A1 |
573 |
555 |
2.29 |
|
|
|
| 3 |
A1 |
487 |
472 |
22.65 |
|
|
|
| 4 |
A1 |
209 |
202 |
1.02 |
|
|
|
| 5 |
A2 |
422 |
409 |
0.00 |
|
|
|
| 6 |
B1 |
861 |
834 |
161.61 |
|
|
|
| 7 |
B1 |
326 |
316 |
11.85 |
|
|
|
| 8 |
B2 |
764 |
740 |
651.53 |
|
|
|
| 9 |
B2 |
486 |
471 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2498.0 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2419.8 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.