Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
3769 |
3611 |
|
|
|
|
| 2 |
A' |
1786 |
1711 |
|
|
|
|
| 3 |
A' |
1366 |
1308 |
|
|
|
|
| 4 |
A' |
1346 |
1289 |
|
|
|
|
| 5 |
A' |
917 |
879 |
|
|
|
|
| 6 |
A' |
667 |
639 |
|
|
|
|
| 7 |
A' |
593 |
568 |
|
|
|
|
| 8 |
A" |
797 |
764 |
|
|
|
|
| 9 |
A" |
498 |
477 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5869.1 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5622.6 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.