Vibrational Frequencies calculated at CCSD(T)/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 |
A' |
3733 |
3639 |
|
|
|
|
| 2 |
A' |
3590 |
3500 |
|
|
|
|
| 3 |
A' |
3115 |
3037 |
|
|
|
|
| 4 |
A' |
1639 |
1597 |
|
|
|
|
| 5 |
A' |
1468 |
1431 |
|
|
|
|
| 6 |
A' |
1311 |
1278 |
|
|
|
|
| 7 |
A' |
1138 |
1109 |
|
|
|
|
| 8 |
A' |
885 |
863 |
|
|
|
|
| 9 |
A' |
429 |
418 |
|
|
|
|
| 10 |
A" |
964 |
939 |
|
|
|
|
| 11 |
A" |
621 |
606 |
|
|
|
|
| 12 |
A" |
266 |
259 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9579.5 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 9338.1 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.