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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-2384.372287
Energy at 298.15K 
HF Energy-2383.804510
Nuclear repulsion energy179.706911
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 MP4/6-311G**
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 3013 2922        
2 A1 8098i 7853i        
3 B2 4859i 4712i        

Unscaled Zero Point Vibrational Energy (zpe) -4972.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) -4821.5 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 MP4/6-311G**
ABC
1.89589 0.22444 0.20069

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.206
O2 0.000 1.532 -0.424
O3 0.000 -1.532 -0.424

Atom - Atom Distances (Å)
  As1 O2 O3
As11.65671.6567
O21.65673.0646
O31.65673.0646

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 135.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability