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' |
3741 |
3661 |
|
|
|
|
| 2 |
A' |
1796 |
1757 |
|
|
|
|
| 3 |
A' |
1366 |
1337 |
|
|
|
|
| 4 |
A' |
1346 |
1317 |
|
|
|
|
| 5 |
A' |
901 |
882 |
|
|
|
|
| 6 |
A' |
651 |
637 |
|
|
|
|
| 7 |
A' |
581 |
568 |
|
|
|
|
| 8 |
A" |
765 |
749 |
|
|
|
|
| 9 |
A" |
479 |
469 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5811.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 5688.3 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.