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All results from a given calculation for AsO2 (Aresenic dioxide)

using model chemistry: ROMP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at ROMP2/6-31G**
 hartrees
Energy at 0K-2382.106986
Energy at 298.15K-2382.105951
HF Energy-2381.587692
Nuclear repulsion energy178.983148
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at ROMP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 898 898        
2 A1 282 282        
3 B2 1493 1493        

Unscaled Zero Point Vibrational Energy (zpe) 1336.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1336.5 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.
Rotational Constants (cm-1) from geometry optimized at ROMP2/6-31G**
ABC
1.25452 0.24146 0.20249

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.253
O2 0.000 1.477 -0.521
O3 0.000 -1.477 -0.521

Atom - Atom Distances (Å)
  As1 O2 O3
As11.66791.6679
O21.66792.9546
O31.66792.9546

picture of Aresenic dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 As1 O3 124.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability