Vibrational Frequencies calculated at CCSD(T)/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' |
3852 |
3735 |
|
|
|
|
| 2 |
A' |
3164 |
3069 |
|
|
|
|
| 3 |
A' |
1786 |
1732 |
|
|
|
|
| 4 |
A' |
1360 |
1318 |
|
|
|
|
| 5 |
A' |
1009 |
979 |
|
|
|
|
| 6 |
A' |
935 |
906 |
|
|
|
|
| 7 |
A' |
635 |
616 |
|
|
|
|
| 8 |
A' |
344 |
333 |
|
|
|
|
| 9 |
A" |
3248 |
3150 |
|
|
|
|
| 10 |
A" |
786 |
762 |
|
|
|
|
| 11 |
A" |
591 |
573 |
|
|
|
|
| 12 |
A" |
319 |
310 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9014.1 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8741.0 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.