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

using model chemistry: SVWN/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 SVWN/cc-pVTZ
 hartrees
Energy at 0K-2383.055498
Energy at 298.15K-2383.054401
HF Energy-2383.055498
Nuclear repulsion energy182.887183
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 SVWN/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 892 883 2.82      
2 A1 275 273 17.46      
3 B2 932 923 40.29      

Unscaled Zero Point Vibrational Energy (zpe) 1049.3 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 1039.1 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 SVWN/cc-pVTZ
ABC
1.42231 0.24716 0.21057

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.237
O2 0.000 1.460 -0.490
O3 0.000 -1.460 -0.490

Atom - Atom Distances (Å)
  As1 O2 O3
As11.63121.6312
O21.63122.9203
O31.63122.9203

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 127.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.702      
2 O -0.351      
3 O -0.351      


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 1.843 1.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.523 0.000 0.000
y 0.000 -33.776 0.000
z 0.000 0.000 -26.702
Traceless
 xyz
x 4.716 0.000 0.000
y 0.000 -7.663 0.000
z 0.000 0.000 2.948
Polar
3z2-r25.895
x2-y28.252
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.302 0.000 0.000
y 0.000 6.397 0.000
z 0.000 0.000 3.959


<r2> (average value of r2) Å2
<r2> 57.715
(<r2>)1/2 7.597