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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-2382.031548
Energy at 298.15K-2382.030551
HF Energy-2381.609475
Nuclear repulsion energy183.083811
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 CISD/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 969 897 1.32      
2 A1 297 275 24.26      
3 B2 1830 1695 5843.94      

Unscaled Zero Point Vibrational Energy (zpe) 1548.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1433.4 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 CISD/6-31G*
ABC
1.44253 0.24702 0.21091

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.236
O2 0.000 1.461 -0.486
O3 0.000 -1.461 -0.486

Atom - Atom Distances (Å)
  As1 O2 O3
As11.62931.6293
O21.62932.9211
O31.62932.9211

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 127.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability