Vibrational Frequencies calculated at CCSD(T)/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' |
3224 |
3156 |
|
|
|
|
| 2 |
A' |
3096 |
3030 |
|
|
|
|
| 3 |
A' |
2234 |
2187 |
|
|
|
|
| 4 |
A' |
1656 |
1621 |
|
|
|
|
| 5 |
A' |
1477 |
1446 |
|
|
|
|
| 6 |
A' |
1219 |
1193 |
|
|
|
|
| 7 |
A' |
922 |
902 |
|
|
|
|
| 8 |
A' |
608 |
595 |
|
|
|
|
| 9 |
A' |
243 |
237 |
|
|
|
|
| 10 |
A" |
1060 |
1037 |
|
|
|
|
| 11 |
A" |
760 |
744 |
|
|
|
|
| 12 |
A" |
349 |
342 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8423.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8244.9 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.