return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for AsO2 (Aresenic dioxide)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-2384.495730
Energy at 298.15K-2384.494638
HF Energy-2383.877241
Nuclear repulsion energy182.651357
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 CCSD/TZVP
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 886 845 0.94      
2 A1 270 258 20.47      
3 B2 1009 963 197.98      

Unscaled Zero Point Vibrational Energy (zpe) 1082.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1032.8 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 CCSD/TZVP
ABC
1.44091 0.24566 0.20988

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.236
O2 0.000 1.465 -0.487
O3 0.000 -1.465 -0.487

Atom - Atom Distances (Å)
  As1 O2 O3
As11.63311.6331
O21.63312.9293
O31.63312.9293

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 127.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability