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

using model chemistry: B1B95/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-2384.535598
Energy at 298.15K-2384.534525
HF Energy-2384.535598
Nuclear repulsion energy184.399370
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 B1B95/6-31G(2df,p)
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 966 925 2.29      
2 A1 276 265 18.71      
3 B2 979 937 17.06      

Unscaled Zero Point Vibrational Energy (zpe) 1110.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1063.5 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 B1B95/6-31G(2df,p)
ABC
1.48504 0.24976 0.21380

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.232
O2 0.000 1.453 -0.479
O3 0.000 -1.453 -0.479

Atom - Atom Distances (Å)
  As1 O2 O3
As11.61751.6175
O21.61752.9051
O31.61752.9051

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 127.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.727      
2 O -0.363      
3 O -0.363      


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 1.814 1.814
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.049 0.000 0.000
y 0.000 -33.465 0.000
z 0.000 0.000 -26.464
Traceless
 xyz
x 4.916 0.000 0.000
y 0.000 -7.708 0.000
z 0.000 0.000 2.792
Polar
3z2-r25.585
x2-y28.416
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.427 0.000 0.000
y 0.000 6.074 0.000
z 0.000 0.000 3.954


<r2> (average value of r2) Å2
<r2> 56.906
(<r2>)1/2 7.544