Vibrational Frequencies calculated at QCISD/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 |
3202 |
3072 |
14.54 |
|
|
|
| 2 |
A |
1319 |
1265 |
74.05 |
|
|
|
| 3 |
A |
1195 |
1146 |
171.62 |
|
|
|
| 4 |
A |
868 |
833 |
46.00 |
|
|
|
| 5 |
A |
780 |
748 |
33.68 |
|
|
|
| 6 |
A |
408 |
391 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3885.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3727.9 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.