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

using model chemistry: CISD/3-21G

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/3-21G
 hartrees
Energy at 0K-2372.535139
Energy at 298.15K-2372.534119
HF Energy-2372.242158
Nuclear repulsion energy179.509188
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/3-21G
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 922 868 0.17      
2 A1 311 293 16.66      
3 B2 1105 1040 151.53      

Unscaled Zero Point Vibrational Energy (zpe) 1169.1 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1100.4 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/3-21G
ABC
1.00829 0.25928 0.20625

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.282
O2 0.000 1.426 -0.582
O3 0.000 -1.426 -0.582

Atom - Atom Distances (Å)
  As1 O2 O3
As11.66681.6668
O21.66682.8512
O31.66682.8512

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 117.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability