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

using model chemistry: HSEh1PBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-2385.790960
Energy at 298.15K-2385.789828
HF Energy-2385.790960
Nuclear repulsion energy181.172555
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 HSEh1PBE/cc-pVDZ
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 883 849 1.97      
2 A1 274 264 19.56      
3 B2 822 791 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 989.4 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 951.7 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 HSEh1PBE/cc-pVDZ
ABC
1.33916 0.24492 0.20705

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.245
O2 0.000 1.467 -0.505
O3 0.000 -1.467 -0.505

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64721.6472
O21.64722.9337
O31.64722.9337

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 125.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.818      
2 O -0.409      
3 O -0.409      


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 1.997 1.997
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.059 0.000 0.000
y 0.000 -33.897 0.000
z 0.000 0.000 -26.409
Traceless
 xyz
x 5.094 0.000 0.000
y 0.000 -8.163 0.000
z 0.000 0.000 3.069
Polar
3z2-r26.138
x2-y28.838
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.682 0.000 0.000
y 0.000 6.165 0.000
z 0.000 0.000 3.355


<r2> (average value of r2) Å2
<r2> 58.249
(<r2>)1/2 7.632