Vibrational Frequencies calculated at QCISD/daug-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 |
A1 |
2257 |
2257 |
31.93 |
|
|
|
| 2 |
A1 |
980 |
980 |
184.63 |
|
|
|
| 3 |
A1 |
830 |
830 |
83.82 |
|
|
|
| 4 |
E |
2269 |
2269 |
127.28 |
|
|
|
| 5 |
E |
2269 |
2269 |
127.28 |
|
|
|
| 6 |
E |
959 |
959 |
88.61 |
|
|
|
| 7 |
E |
959 |
959 |
88.61 |
|
|
|
| 8 |
E |
720 |
720 |
52.72 |
|
|
|
| 9 |
E |
720 |
720 |
52.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5980.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5980.7 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.