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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-2384.079541
Energy at 298.15K-2384.078448
HF Energy-2384.079541
Nuclear repulsion energy 
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 wB97X-D/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 930 882 2.57      
2 A1 289 274 21.01      
3 B2 885 839 6.21      

Unscaled Zero Point Vibrational Energy (zpe) 1051.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 997.7 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 wB97X-D/6-31G*
ABC
1.33111 0.24909 0.20982

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.245
O2 0.000 1.461 -0.505
O3 0.000 -1.461 -0.505

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64201.6420
O21.64202.9216
O31.64202.9216

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 125.662
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.948      
2 O -0.474      
3 O -0.474      


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 2.107 2.107
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.041 0.000 0.000
y 0.000 -33.985 0.000
z 0.000 0.000 -26.476
Traceless
 xyz
x 5.190 0.000 0.000
y 0.000 -8.226 0.000
z 0.000 0.000 3.036
Polar
3z2-r26.073
x2-y28.944
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.872 0.000 0.000
y 0.000 6.107 0.000
z 0.000 0.000 3.524


<r2> (average value of r2) Å2
<r2> 57.738
(<r2>)1/2 7.599