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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-2385.754964
Energy at 298.15K-2385.753796
HF Energy-2385.754964
Nuclear repulsion energy178.222834
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 PBEPBEultrafine/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 826 821 1.75      
2 A1 255 254 15.79      
3 B2 840 835 16.64      

Unscaled Zero Point Vibrational Energy (zpe) 960.4 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 954.8 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 PBEPBEultrafine/cc-pVDZ
ABC
1.32006 0.23597 0.20018

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.246
O2 0.000 1.494 -0.508
O3 0.000 -1.494 -0.508

Atom - Atom Distances (Å)
  As1 O2 O3
As11.67421.6742
O21.67422.9888
O31.67422.9888

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 126.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.713      
2 O -0.357      
3 O -0.357      


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 1.742 1.742
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.377 0.000 0.000
y 0.000 -33.161 0.000
z 0.000 0.000 -26.469
Traceless
 xyz
x 4.438 0.000 0.000
y 0.000 -7.239 0.000
z 0.000 0.000 2.800
Polar
3z2-r25.601
x2-y27.785
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.720 0.000 0.000
y 0.000 6.025 0.000
z 0.000 0.000 3.370


<r2> (average value of r2) Å2
<r2> 59.568
(<r2>)1/2 7.718