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

using model chemistry: mPW1PW91/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-2386.490821
Energy at 298.15K-2386.489727
HF Energy-2386.490821
Nuclear repulsion energy183.373628
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 mPW1PW91/aug-cc-pVTZ
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 910 872 2.87      
2 A1 284 272 19.59      
3 B2 880 843 14.80      

Unscaled Zero Point Vibrational Energy (zpe) 1037.1 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 993.6 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 mPW1PW91/aug-cc-pVTZ
ABC
1.39611 0.24986 0.21193

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.240
O2 0.000 1.452 -0.494
O3 0.000 -1.452 -0.494

Atom - Atom Distances (Å)
  As1 O2 O3
As11.62721.6272
O21.62722.9045
O31.62722.9045

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 126.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.432      
2 O -0.716      
3 O -0.716      


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 2.094 2.094
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.440 0.000 0.000
y 0.000 -34.813 0.000
z 0.000 0.000 -26.917
Traceless
 xyz
x 5.425 0.000 0.000
y 0.000 -8.634 0.000
z 0.000 0.000 3.209
Polar
3z2-r26.418
x2-y29.373
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.912 0.000 0.000
y 0.000 7.506 0.000
z 0.000 0.000 4.620


<r2> (average value of r2) Å2
<r2> 57.697
(<r2>)1/2 7.596