Vibrational Frequencies calculated at CCSD/aug-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 |
800 |
771 |
81.33 |
|
|
|
| 2 |
A1 |
383 |
369 |
62.98 |
|
|
|
| 3 |
E |
922 |
888 |
197.54 |
|
|
|
| 3 |
E |
922 |
888 |
197.54 |
|
|
|
| 4 |
E |
266 |
257 |
12.16 |
|
|
|
| 4 |
E |
266 |
257 |
12.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1779.9 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1714.8 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.