Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVDZ
| 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' |
3229 |
3108 |
|
|
|
|
| 2 |
A' |
3184 |
3065 |
|
|
|
|
| 3 |
A' |
3072 |
2957 |
|
|
|
|
| 4 |
A' |
1617 |
1557 |
|
|
|
|
| 5 |
A' |
1383 |
1331 |
|
|
|
|
| 6 |
A' |
1068 |
1028 |
|
|
|
|
| 7 |
A' |
729 |
702 |
|
|
|
|
| 8 |
A" |
915 |
880 |
|
|
|
|
| 9 |
A" |
788 |
758 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7992.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7692.6 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.