Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3861 |
3729 |
|
|
|
|
| 2 |
A' |
3177 |
3068 |
|
|
|
|
| 3 |
A' |
1798 |
1737 |
|
|
|
|
| 4 |
A' |
1364 |
1317 |
|
|
|
|
| 5 |
A' |
1008 |
974 |
|
|
|
|
| 6 |
A' |
942 |
909 |
|
|
|
|
| 7 |
A' |
649 |
626 |
|
|
|
|
| 8 |
A' |
345 |
333 |
|
|
|
|
| 9 |
A" |
3259 |
3146 |
|
|
|
|
| 10 |
A" |
781 |
754 |
|
|
|
|
| 11 |
A" |
594 |
574 |
|
|
|
|
| 12 |
A" |
314 |
303 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9045.7 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 8734.5 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.