Vibrational Frequencies calculated at CCSD/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 |
932 |
877 |
159.60 |
|
|
|
| 2 |
A1 |
674 |
635 |
13.62 |
|
|
|
| 3 |
A1 |
576 |
543 |
34.73 |
|
|
|
| 4 |
B1 |
476 |
448 |
0.00 |
|
|
|
| 5 |
B2 |
626 |
589 |
0.00 |
|
|
|
| 6 |
B2 |
250 |
235 |
0.00 |
|
|
|
| 7 |
E |
887 |
835 |
486.12 |
|
|
|
| 7 |
E |
887 |
835 |
486.12 |
|
|
|
| 8 |
E |
541 |
509 |
4.88 |
|
|
|
| 8 |
E |
541 |
509 |
4.88 |
|
|
|
| 9 |
E |
369 |
348 |
0.09 |
|
|
|
| 9 |
E |
369 |
348 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3564.4 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3354.8 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.