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

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-2384.021377
Energy at 298.15K-2384.020262
HF Energy-2384.021377
Nuclear repulsion energy180.389746
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 TPSSh/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 893 857 1.58      
2 A1 279 268 17.24      
3 B2 879 844 9.75      

Unscaled Zero Point Vibrational Energy (zpe) 1025.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 983.8 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 TPSSh/6-31G*
ABC
1.30112 0.24400 0.20547

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.247
O2 0.000 1.478 -0.509
O3 0.000 -1.478 -0.509

Atom - Atom Distances (Å)
  As1 O2 O3
As11.65991.6599
O21.65992.9552
O31.65992.9552

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 125.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.886      
2 O -0.443      
3 O -0.443      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.882 1.882
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.935 0.000 0.000
y 0.000 6.135 0.000
z 0.000 0.000 3.599


<r2> (average value of r2) Å2
<r2> 58.521
(<r2>)1/2 7.650