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 |
Ag |
3411 |
3309 |
|
|
|
|
| 2 |
Ag |
2036 |
1974 |
|
|
|
|
| 3 |
Ag |
1172 |
1137 |
|
|
|
|
| 4 |
Ag |
907 |
879 |
|
|
|
|
| 5 |
Ag |
325 |
315 |
|
|
|
|
| 6 |
Au |
934 |
906 |
|
|
|
|
| 7 |
Au |
240 |
233 |
|
|
|
|
| 8 |
Bg |
676 |
656 |
|
|
|
|
| 9 |
Bu |
3411 |
3309 |
|
|
|
|
| 10 |
Bu |
1694 |
1643 |
|
|
|
|
| 11 |
Bu |
1135 |
1101 |
|
|
|
|
| 12 |
Bu |
277 |
268 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8108.9 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 7864.8 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.