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

using model chemistry: wB97X-D/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-2384.117823
Energy at 298.15K-2384.116735
HF Energy-2384.117823
Nuclear repulsion energy182.733539
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 wB97X-D/cc-pVDZ
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 927 883 4.49      
2 A1 282 269 23.87      
3 B2 904 861 26.41      

Unscaled Zero Point Vibrational Energy (zpe) 1056.5 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 1006.4 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 wB97X-D/cc-pVDZ
ABC
1.44306 0.24585 0.21006

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.238
O2 0.000 1.466 -0.491
O3 0.000 -1.466 -0.491

Atom - Atom Distances (Å)
  As1 O2 O3
As11.63751.6375
O21.63752.9321
O31.63752.9321

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 127.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.932      
2 O -0.466      
3 O -0.466      


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 2.174 2.174
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.554 0.000 0.000
y 0.000 -35.496 0.000
z 0.000 0.000 -27.086
Traceless
 xyz
x 5.737 0.000 0.000
y 0.000 -9.176 0.000
z 0.000 0.000 3.439
Polar
3z2-r26.878
x2-y29.942
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.222 0.000 0.000
y 0.000 7.275 0.000
z 0.000 0.000 3.986


<r2> (average value of r2) Å2
<r2> 58.260
(<r2>)1/2 7.633