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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-2383.794722
Energy at 298.15K-2383.793684
HF Energy-2383.794722
Nuclear repulsion energy184.767848
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/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 936 850 0.19      
2 A1 280 255 17.76      
3 B2 1243 1129 906.43      

Unscaled Zero Point Vibrational Energy (zpe) 1229.4 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 1116.3 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/cc-pVDZ
ABC
1.30617 0.25886 0.21604

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.248
O2 0.000 1.427 -0.511
O3 0.000 -1.427 -0.511

Atom - Atom Distances (Å)
  As1 O2 O3
As11.61601.6160
O21.61602.8536
O31.61602.8536

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 123.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.102      
2 O -0.551      
3 O -0.551      


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 2.606 2.606
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.553 0.000 0.000
y 0.000 -36.064 0.000
z 0.000 0.000 -26.684
Traceless
 xyz
x 6.821 0.000 0.000
y 0.000 -10.446 0.000
z 0.000 0.000 3.625
Polar
3z2-r27.250
x2-y211.511
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.674 0.000 0.000
y 0.000 2.228 0.000
z 0.000 0.000 3.743


<r2> (average value of r2) Å2
<r2> 56.951
(<r2>)1/2 7.547