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

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-2382.152033
Energy at 298.15K-2382.151045
HF Energy-2381.646495
Nuclear repulsion energy183.698898
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=FULL/6-31+G**
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 987 919 6.23      
2 A1 297 277 29.25      
3 B2 3262 3038 111842.20      

Unscaled Zero Point Vibrational Energy (zpe) 2272.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2117.0 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=FULL/6-31+G**
ABC
1.55909 0.24490 0.21165

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.231
O2 0.000 1.468 -0.476
O3 0.000 -1.468 -0.476

Atom - Atom Distances (Å)
  As1 O2 O3
As11.62961.6296
O21.62962.9365
O31.62962.9365

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 128.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability