Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
3830 |
3689 |
|
|
|
|
| 2 |
A' |
3269 |
3149 |
|
|
|
|
| 3 |
A' |
3132 |
3016 |
|
|
|
|
| 4 |
A' |
1681 |
1619 |
|
|
|
|
| 5 |
A' |
1449 |
1396 |
|
|
|
|
| 6 |
A' |
1353 |
1303 |
|
|
|
|
| 7 |
A' |
1176 |
1132 |
|
|
|
|
| 8 |
A' |
918 |
884 |
|
|
|
|
| 9 |
A' |
526 |
506 |
|
|
|
|
| 10 |
A" |
942 |
907 |
|
|
|
|
| 11 |
A" |
786 |
757 |
|
|
|
|
| 12 |
A" |
412 |
397 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9736.5 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 9378.2 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.