Vibrational Frequencies calculated at MP2=FULL/cc-pV(T+d)Z
| 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 |
905 |
858 |
137.33 |
|
|
|
| 2 |
A1 |
490 |
464 |
27.65 |
|
|
|
| 3 |
E |
876 |
831 |
191.18 |
|
|
|
| 3 |
E |
876 |
831 |
191.18 |
|
|
|
| 4 |
E |
349 |
331 |
4.75 |
|
|
|
| 4 |
E |
349 |
331 |
4.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1922.4 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1822.6 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.