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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at G2
 hartrees
Energy at 0K-2384.535024
Energy at 298.15K-2384.530692
HF Energy-2381.610512
Nuclear repulsion energy185.103912
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 HF/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 967 912 0.45      
2 A1 289 273 17.05      
3 B2 1312 1237 1064.19      

Unscaled Zero Point Vibrational Energy (zpe) 1284.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1210.2 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 MP2=FULL/6-31G*
ABC
1.80845 0.23252 0.20603

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.211
O2 0.000 1.505 -0.434
O3 0.000 -1.505 -0.434

Atom - Atom Distances (Å)
  As1 O2 O3
As11.63771.6377
O21.63773.0109
O31.63773.0109

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 124.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability