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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-2372.582587
Energy at 298.15K-2372.581372
HF Energy-2372.239346
Nuclear repulsion energy175.608776
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/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 788 764 2.46      
2 A1 286 277 11.12      
3 B2 656 636 6.99      

Unscaled Zero Point Vibrational Energy (zpe) 865.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 838.7 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/3-21G
ABC
0.89988 0.25428 0.19826

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.298
O2 0.000 1.440 -0.616
O3 0.000 -1.440 -0.616

Atom - Atom Distances (Å)
  As1 O2 O3
As11.70531.7053
O21.70532.8792
O31.70532.8792

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 115.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability