Vibrational Frequencies calculated at CCSD/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 |
922 |
881 |
145.33 |
|
|
|
| 2 |
A1 |
664 |
634 |
13.08 |
|
|
|
| 3 |
A1 |
567 |
542 |
32.91 |
|
|
|
| 4 |
B1 |
470 |
449 |
0.00 |
|
|
|
| 5 |
B2 |
615 |
588 |
0.00 |
|
|
|
| 6 |
B2 |
244 |
234 |
0.00 |
|
|
|
| 7 |
E |
867 |
829 |
473.70 |
|
|
|
| 7 |
E |
867 |
829 |
473.70 |
|
|
|
| 8 |
E |
535 |
511 |
4.22 |
|
|
|
| 8 |
E |
535 |
511 |
4.22 |
|
|
|
| 9 |
E |
364 |
348 |
0.05 |
|
|
|
| 9 |
E |
364 |
348 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3506.5 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3351.5 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.