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

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-2358.825932
Energy at 298.15K-2358.824843
HF Energy-2358.825932
Nuclear repulsion energy181.963295
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 M06-2X/STO-3G
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 892 892 2.01      
2 A1 341 341 6.89      
3 B2 1023 1023 113.48      

Unscaled Zero Point Vibrational Energy (zpe) 1127.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1127.9 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 M06-2X/STO-3G
ABC
0.83595 0.28946 0.21501

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.310
O2 0.000 1.349 -0.639
O3 0.000 -1.349 -0.639

Atom - Atom Distances (Å)
  As1 O2 O3
As11.64931.6493
O21.64932.6985
O31.64932.6985

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 109.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.609      
2 O -0.304      
3 O -0.304      


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 1.173 1.173
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.617 0.000 0.000
y 0.000 -29.189 0.000
z 0.000 0.000 -25.012
Traceless
 xyz
x 4.483 0.000 0.000
y 0.000 -5.375 0.000
z 0.000 0.000 0.891
Polar
3z2-r21.782
x2-y26.572
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.199 0.000 0.000
y 0.000 2.669 0.000
z 0.000 0.000 1.845


<r2> (average value of r2) Å2
<r2> 54.814
(<r2>)1/2 7.404