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: HF/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 HF/6-31+G**
 hartrees
Energy at 0K-2381.647387
Energy at 298.15K-2381.646379
HF Energy-2381.647387
Nuclear repulsion energy185.691930
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/6-31+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 974 880 0.03      
2 A1 288 260 21.07      
3 B2 1549 1401 3383.54      

Unscaled Zero Point Vibrational Energy (zpe) 1405.2 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 1270.6 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/6-31+G**
ABC
1.43256 0.25618 0.21732

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/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 1.434 -0.488
O3 0.000 -1.434 -0.488

Atom - Atom Distances (Å)
  As1 O2 O3
As11.60681.6068
O21.60682.8685
O31.60682.8685

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 126.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.185      
2 O -0.592      
3 O -0.592      


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 2.572 2.572
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.090 0.000 0.000
y 0.000 -36.979 0.000
z 0.000 0.000 -27.279
Traceless
 xyz
x 7.039 0.000 0.000
y 0.000 -10.794 0.000
z 0.000 0.000 3.755
Polar
3z2-r27.510
x2-y211.888
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.147 0.000 0.000
y 0.000 -0.796 0.000
z 0.000 0.000 4.290


<r2> (average value of r2) Å2
<r2> 57.170
(<r2>)1/2 7.561