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

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**
 hartrees
Energy at 0K-2384.074178
Energy at 298.15K-2384.073075
HF Energy-2384.074178
Nuclear repulsion energy181.745578
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 B3PW91/6-31+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 909 873 3.20      
2 A1 276 265 21.11      
3 B2 904 868 27.49      

Unscaled Zero Point Vibrational Energy (zpe) 1044.7 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1003.0 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 B3PW91/6-31+G**
ABC
1.42543 0.24327 0.20781

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.237
O2 0.000 1.472 -0.489
O3 0.000 -1.472 -0.489

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64121.6412
O21.64122.9436
O31.64122.9436

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 127.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.888      
2 O -0.444      
3 O -0.444      


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 2.063 2.063
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.650 0.000 0.000
y 0.000 -35.117 0.000
z 0.000 0.000 -27.067
Traceless
 xyz
x 5.442 0.000 0.000
y 0.000 -8.758 0.000
z 0.000 0.000 3.317
Polar
3z2-r26.633
x2-y29.467
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.244 0.000 0.000
y 0.000 7.267 0.000
z 0.000 0.000 4.041


<r2> (average value of r2) Å2
<r2> 58.629
(<r2>)1/2 7.657