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 |
764 |
735 |
75.79 |
|
|
|
| 2 |
A1 |
348 |
335 |
27.44 |
|
|
|
| 3 |
E |
730 |
702 |
133.93 |
|
|
|
| 3 |
E |
730 |
702 |
133.93 |
|
|
|
| 4 |
E |
269 |
259 |
5.39 |
|
|
|
| 4 |
E |
269 |
259 |
5.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1554.8 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1496.3 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.