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

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-2386.314867
Energy at 298.15K-2386.313680
HF Energy-2386.314867
Nuclear repulsion energy178.114454
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 BLYP/6-311G**
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 799 796 2.58      
2 A1 257 256 17.88      
3 B2 797 794 16.87      

Unscaled Zero Point Vibrational Energy (zpe) 926.4 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 922.8 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 BLYP/6-311G**
ABC
1.31579 0.23579 0.19996

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.247
O2 0.000 1.495 -0.509
O3 0.000 -1.495 -0.509

Atom - Atom Distances (Å)
  As1 O2 O3
As11.67521.6752
O21.67522.9899
O31.67522.9899

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 126.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** 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 1.873 1.873
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.662 0.000 0.000
y 0.000 -34.213 0.000
z 0.000 0.000 -26.780
Traceless
 xyz
x 4.834 0.000 0.000
y 0.000 -7.992 0.000
z 0.000 0.000 3.158
Polar
3z2-r26.316
x2-y28.551
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.878 0.000 0.000
y 0.000 6.399 0.000
z 0.000 0.000 3.592


<r2> (average value of r2) Å2
<r2> 59.957
(<r2>)1/2 7.743