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

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-2383.944655
Energy at 298.15K-2383.943428
HF Energy-2383.944655
Nuclear repulsion energy176.695177
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 mPW1PW91/6-31G
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 833 788 0.60      
2 A1 273 258 20.18      
3 B2 643 609 11.59      

Unscaled Zero Point Vibrational Energy (zpe) 874.3 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 827.6 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 mPW1PW91/6-31G
ABC
1.08868 0.24286 0.19856

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.271
O2 0.000 1.473 -0.560
O3 0.000 -1.473 -0.560

Atom - Atom Distances (Å)
  As1 O2 O3
As11.69131.6913
O21.69132.9461
O31.69132.9461

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 121.136
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.145      
2 O -0.573      
3 O -0.573      


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 2.335 2.335
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.356 0.000 0.000
y 0.000 -36.444 0.000
z 0.000 0.000 -27.379
Traceless
 xyz
x 6.555 0.000 0.000
y 0.000 -10.076 0.000
z 0.000 0.000 3.521
Polar
3z2-r27.043
x2-y211.087
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.433 0.000 0.000
y 0.000 6.919 0.000
z 0.000 0.000 3.378


<r2> (average value of r2) Å2
<r2> 60.727
(<r2>)1/2 7.793