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

using model chemistry: PBE1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-2358.504296
Energy at 298.15K-2358.503230
HF Energy-2358.504296
Nuclear repulsion energy180.341163
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 PBE1PBE/STO-3G
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 826 728 1.81      
2 A1 319 281 6.56      
3 B2 3036 2678 28008.82      

Unscaled Zero Point Vibrational Energy (zpe) 2090.0 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 1843.6 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 PBE1PBE/STO-3G
ABC
0.83981 0.28153 0.21085

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.309
O2 0.000 1.368 -0.637
O3 0.000 -1.368 -0.637

Atom - Atom Distances (Å)
  As1 O2 O3
As11.66351.6635
O21.66352.7363
O31.66352.7363

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 110.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.562      
2 O -0.281      
3 O -0.281      


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 0.973 0.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.794 0.000 0.000
y 0.000 -28.851 0.000
z 0.000 0.000 -25.001
Traceless
 xyz
x 4.133 0.000 0.000
y 0.000 -4.954 0.000
z 0.000 0.000 0.821
Polar
3z2-r21.643
x2-y26.058
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.206 0.000 0.000
y 0.000 -9.365 0.000
z 0.000 0.000 1.810


<r2> (average value of r2) Å2
<r2> 55.554
(<r2>)1/2 7.453