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

using model chemistry: HSEh1PBE/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-2385.816906
Energy at 298.15K-2385.815778
HF Energy-2385.816906
Nuclear repulsion energy180.886822
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/aug-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 876 843 2.88      
2 A1 275 264 18.68      
3 B2 831 799 10.12      

Unscaled Zero Point Vibrational Energy (zpe) 990.4 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 953.0 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/aug-cc-pVDZ
ABC
1.36118 0.24302 0.20620

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.243
O2 0.000 1.473 -0.501
O3 0.000 -1.473 -0.501

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64951.6495
O21.64952.9451
O31.64952.9451

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 126.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.377      
2 O -0.689      
3 O -0.689      


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 2.085 2.085
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.692 0.000 0.000
y 0.000 -34.946 0.000
z 0.000 0.000 -27.100
Traceless
 xyz
x 5.331 0.000 0.000
y 0.000 -8.549 0.000
z 0.000 0.000 3.218
Polar
3z2-r26.437
x2-y29.254
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.785 0.000 0.000
y 0.000 7.752 0.000
z 0.000 0.000 4.538


<r2> (average value of r2) Å2
<r2> 58.914
(<r2>)1/2 7.676