Vibrational Frequencies calculated at QCISD/aug-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 |
A1 |
429 |
412 |
19.91 |
|
|
|
| 2 |
A1 |
202 |
194 |
2.96 |
|
|
|
| 3 |
E |
406 |
391 |
89.60 |
|
|
|
| 3 |
E |
406 |
391 |
89.60 |
|
|
|
| 4 |
E |
158 |
152 |
0.77 |
|
|
|
| 4 |
E |
158 |
152 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 878.7 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 845.6 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.