return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-2386.289815
Energy at 298.15K-2386.288665
HF Energy-2386.289815
Nuclear repulsion energy181.205504
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/6-311G*
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 858 829 2.83      
2 A1 272 263 21.37      
3 B2 806 779 6.64      

Unscaled Zero Point Vibrational Energy (zpe) 967.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 935.3 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/6-311G*
ABC
1.35026 0.24454 0.20705

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.244
O2 0.000 1.468 -0.503
O3 0.000 -1.468 -0.503

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64681.6468
O21.64682.9359
O31.64682.9359

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 126.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.913      
2 O -0.457      
3 O -0.457      


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 2.058 2.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.329 0.000 0.000
y 0.000 -34.658 0.000
z 0.000 0.000 -26.662
Traceless
 xyz
x 5.331 0.000 0.000
y 0.000 -8.662 0.000
z 0.000 0.000 3.331
Polar
3z2-r26.662
x2-y29.328
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.834 0.000 0.000
y 0.000 6.411 0.000
z 0.000 0.000 3.558


<r2> (average value of r2) Å2
<r2> 58.519
(<r2>)1/2 7.650