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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-2382.067031
Energy at 298.15K-2382.066044
HF Energy-2381.609443
Nuclear repulsion energy183.036163
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 MP3/6-31G*
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 982 921 2.61      
2 A1 303 284 26.23      
3 B2 1942 1823 8131.36      

Unscaled Zero Point Vibrational Energy (zpe) 1613.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1514.0 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 MP3/6-31G*
ABC
1.44233 0.24687 0.21079

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.236
O2 0.000 1.461 -0.486
O3 0.000 -1.461 -0.486

Atom - Atom Distances (Å)
  As1 O2 O3
As11.62971.6297
O21.62972.9220
O31.62972.9220

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 127.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability