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

using model chemistry: B3PW91/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-2386.310365
Energy at 298.15K-2386.309267
HF Energy-2386.310365
Nuclear repulsion energy182.893819
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 B3PW91/cc-pVTZ
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 901 867 2.47      
2 A1 282 271 18.76      
3 B2 881 847 15.35      

Unscaled Zero Point Vibrational Energy (zpe) 1032.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 992.4 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 B3PW91/cc-pVTZ
ABC
1.37716 0.24905 0.21091

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.241
O2 0.000 1.455 -0.498
O3 0.000 -1.455 -0.498

Atom - Atom Distances (Å)
  As1 O2 O3
As11.63151.6315
O21.63152.9092
O31.63152.9092

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 126.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.812      
2 O -0.406      
3 O -0.406      


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 2.018 2.018
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.208 0.000 0.000
y 0.000 -34.246 0.000
z 0.000 0.000 -26.609
Traceless
 xyz
x 5.219 0.000 0.000
y 0.000 -8.338 0.000
z 0.000 0.000 3.118
Polar
3z2-r26.236
x2-y29.038
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.299 0.000 0.000
y 0.000 6.656 0.000
z 0.000 0.000 4.017


<r2> (average value of r2) Å2
<r2> 57.656
(<r2>)1/2 7.593