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

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-2384.244464
Energy at 298.15K-2384.243368
HF Energy-2384.244464
Nuclear repulsion energy182.331597
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 mPW1PW91/6-31+G**
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 921 877 3.12      
2 A1 279 265 21.81      
3 B2 907 864 23.36      

Unscaled Zero Point Vibrational Energy (zpe) 1053.4 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 1002.7 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 mPW1PW91/6-31+G**
ABC
1.43995 0.24464 0.20912

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.236
O2 0.000 1.468 -0.487
O3 0.000 -1.468 -0.487

Atom - Atom Distances (Å)
  As1 O2 O3
As11.63591.6359
O21.63592.9353
O31.63592.9353

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 127.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.913      
2 O -0.456      
3 O -0.456      


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 2.093 2.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.620 0.000 0.000
y 0.000 -35.231 0.000
z 0.000 0.000 -27.081
Traceless
 xyz
x 5.536 0.000 0.000
y 0.000 -8.881 0.000
z 0.000 0.000 3.345
Polar
3z2-r26.691
x2-y29.611
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.244 0.000 0.000
y 0.000 7.267 0.000
z 0.000 0.000 4.043


<r2> (average value of r2) Å2
<r2> 58.399
(<r2>)1/2 7.642