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' |
1849 |
1810 |
|
|
|
|
| 2 |
A' |
1376 |
1347 |
|
|
|
|
| 3 |
A' |
1244 |
1218 |
|
|
|
|
| 4 |
A' |
1066 |
1044 |
|
|
|
|
| 5 |
A' |
697 |
682 |
|
|
|
|
| 6 |
A' |
516 |
505 |
|
|
|
|
| 7 |
A' |
460 |
451 |
|
|
|
|
| 8 |
A' |
335 |
328 |
|
|
|
|
| 9 |
A' |
185 |
181 |
|
|
|
|
| 10 |
A" |
537 |
525 |
|
|
|
|
| 11 |
A" |
379 |
371 |
|
|
|
|
| 12 |
A" |
170 |
167 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4407.0 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4313.5 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.