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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-2384.122981
Energy at 298.15K-2384.121863
HF Energy-2384.122981
Nuclear repulsion energy180.487223
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 B3LYP/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 892 858 1.82      
2 A1 281 270 18.02      
3 B2 847 813 3.44      

Unscaled Zero Point Vibrational Energy (zpe) 1010.0 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 970.4 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 B3LYP/6-31G**
ABC
1.27070 0.24578 0.20594

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.251
O2 0.000 1.464 -0.518
O3 0.000 -1.464 -0.518

Atom - Atom Distances (Å)
  As1 O2 O3
As11.65401.6540
O21.65402.9285
O31.65402.9285

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 124.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.907      
2 O -0.454      
3 O -0.454      


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 2.001 2.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.260 0.000 0.000
y 0.000 -33.717 0.000
z 0.000 0.000 -26.563
Traceless
 xyz
x 4.881 0.000 0.000
y 0.000 -7.806 0.000
z 0.000 0.000 2.925
Polar
3z2-r25.850
x2-y28.457
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.894 0.000 0.000
y 0.000 6.227 0.000
z 0.000 0.000 3.575


<r2> (average value of r2) Å2
<r2> 58.491
(<r2>)1/2 7.648