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

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-2381.334671
Energy at 298.15K-2381.333497
HF Energy-2381.334671
Nuclear repulsion energy178.071046
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 HF/6-31G
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 835 754 0.10      
2 A1 280 253 16.43      
3 B2 737 665 137.57      

Unscaled Zero Point Vibrational Energy (zpe) 925.8 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 835.9 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 HF/6-31G
ABC
0.89903 0.26429 0.20424

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.299
O2 0.000 1.412 -0.616
O3 0.000 -1.412 -0.616

Atom - Atom Distances (Å)
  As1 O2 O3
As11.68241.6824
O21.68242.8241
O31.68242.8241

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 114.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.394      
2 O -0.697      
3 O -0.697      


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 3.106 3.106
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.938 0.000 0.000
y 0.000 -38.632 0.000
z 0.000 0.000 -28.116
Traceless
 xyz
x 8.436 0.000 0.000
y 0.000 -12.105 0.000
z 0.000 0.000 3.669
Polar
3z2-r27.338
x2-y213.694
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.476 0.000 0.000
y 0.000 4.368 0.000
z 0.000 0.000 3.925


<r2> (average value of r2) Å2
<r2> 60.004
(<r2>)1/2 7.746