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

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-2385.197711
Energy at 298.15K-2385.196575
HF Energy-2385.197711
Nuclear repulsion energy179.655980
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 B97D3/6-31+G**
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 860 845 2.80      
2 A1 266 261 18.05      
3 B2 878 863 36.24      

Unscaled Zero Point Vibrational Energy (zpe) 1002.1 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 984.9 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 B97D3/6-31+G**
ABC
1.38971 0.23783 0.20308

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.240
O2 0.000 1.489 -0.495
O3 0.000 -1.489 -0.495

Atom - Atom Distances (Å)
  As1 O2 O3
As11.66041.6604
O21.66042.9770
O31.66042.9770

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 127.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.826      
2 O -0.413      
3 O -0.413      


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 1.946 1.946
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.833 0.000 0.000
y 0.000 -34.752 0.000
z 0.000 0.000 -27.052
Traceless
 xyz
x 5.069 0.000 0.000
y 0.000 -8.309 0.000
z 0.000 0.000 3.240
Polar
3z2-r26.481
x2-y28.919
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.330 0.000 0.000
y 0.000 7.459 0.000
z 0.000 0.000 4.144


<r2> (average value of r2) Å2
<r2> 59.527
(<r2>)1/2 7.715