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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-2384.334557
Energy at 298.15K-2384.333361
HF Energy-2383.810077
Nuclear repulsion energy181.420878
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 QCISD/6-311G**
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 840 801 0.04      
2 A1 264 252 17.86      
3 B2 717 684 7.04      

Unscaled Zero Point Vibrational Energy (zpe) 910.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 868.5 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 QCISD/6-311G**
ABC
1.42170 0.24235 0.20706

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.237
O2 0.000 1.475 -0.490
O3 0.000 -1.475 -0.490

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64421.6442
O21.64422.9492
O31.64422.9492

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 127.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability