Vibrational Frequencies calculated at CCSD=FULL/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 |
807 |
807 |
82.39 |
|
|
|
| 2 |
A1 |
382 |
382 |
62.34 |
|
|
|
| 3 |
E |
930 |
930 |
197.04 |
|
|
|
| 3 |
E |
930 |
930 |
197.05 |
|
|
|
| 4 |
E |
266 |
266 |
12.14 |
|
|
|
| 4 |
E |
266 |
266 |
12.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1791.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1791.2 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.