Vibrational Frequencies calculated at CCSD(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 |
2272 |
2204 |
0.00 |
|
|
|
| 2 |
A1 |
994 |
964 |
0.00 |
|
|
|
| 3 |
A1 |
868 |
842 |
0.00 |
|
|
|
| 4 |
E |
2279 |
2211 |
0.00 |
|
|
|
| 5 |
E |
2279 |
2211 |
0.00 |
|
|
|
| 6 |
E |
972 |
943 |
0.00 |
|
|
|
| 7 |
E |
972 |
942 |
0.00 |
|
|
|
| 8 |
E |
731 |
709 |
0.00 |
|
|
|
| 9 |
E |
731 |
709 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6049.6 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 5867.5 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.