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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-2382.130258
Energy at 298.15K-2382.129180
HF Energy-2381.608226
Nuclear repulsion energy181.299806
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 CCSD=FULL/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 912 866 0.15      
2 A1 282 267 17.71      
3 B2 1013 962 104.89      

Unscaled Zero Point Vibrational Energy (zpe) 1103.3 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1047.9 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 CCSD=FULL/6-31G*
ABC
1.34729 0.24499 0.20729

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.244
O2 0.000 1.467 -0.503
O3 0.000 -1.467 -0.503

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64591.6459
O21.64592.9333
O31.64592.9333

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 126.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability