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

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-2384.687850
Energy at 298.15K-2384.687379
HF Energy-2383.937149
Nuclear repulsion energy181.063669
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 MP4/aug-cc-pVTZ
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 13927 13554        
2 A1 8980 8739        
3 B2 12366 12034        

Unscaled Zero Point Vibrational Energy (zpe) 17636.2 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 17163.5 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 MP4/aug-cc-pVTZ
ABC
1.79659 0.23042 0.20423

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.211
O2 0.000 1.512 -0.436
O3 0.000 -1.512 -0.436

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64491.6449
O21.64493.0246
O31.64493.0246

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 133.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability