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

using model chemistry: PBEPBE/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 PBEPBE/6-311G*
 hartrees
Energy at 0K-2385.784590
Energy at 298.15K-2385.783427
HF Energy-2385.784590
Nuclear repulsion energy179.402106
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 PBEPBE/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 824 815 2.47      
2 A1 261 258 18.21      
3 B2 840 831 23.35      

Unscaled Zero Point Vibrational Energy (zpe) 962.4 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 952.4 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 PBEPBE/6-311G*
ABC
1.37387 0.23763 0.20259

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.242
O2 0.000 1.489 -0.498
O3 0.000 -1.489 -0.498

Atom - Atom Distances (Å)
  As1 O2 O3
As11.66281.6628
O21.66282.9783
O31.66282.9783

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 127.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.814      
2 O -0.407      
3 O -0.407      


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 1.817 1.817
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.582 0.000 0.000
y 0.000 -33.943 0.000
z 0.000 0.000 -26.696
Traceless
 xyz
x 4.737 0.000 0.000
y 0.000 -7.804 0.000
z 0.000 0.000 3.067
Polar
3z2-r26.133
x2-y28.361
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.908 0.000 0.000
y 0.000 6.284 0.000
z 0.000 0.000 3.594


<r2> (average value of r2) Å2
<r2> 59.331
(<r2>)1/2 7.703