return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HSEh1PBE/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HSEh1PBE/6-31G
 hartrees
Energy at 0K-2383.379377
Energy at 298.15K-2383.378149
HF Energy-2383.379377
Nuclear repulsion energy176.466914
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 HSEh1PBE/6-31G
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 828 792 0.63      
2 A1 271 260 19.98      
3 B2 647 619 9.85      

Unscaled Zero Point Vibrational Energy (zpe) 873.1 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 835.3 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 HSEh1PBE/6-31G
ABC
1.08901 0.24203 0.19802

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.271
O2 0.000 1.476 -0.560
O3 0.000 -1.476 -0.560

Atom - Atom Distances (Å)
  As1 O2 O3
As11.69351.6935
O21.69352.9511
O31.69352.9511

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 121.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.137      
2 O -0.569      
3 O -0.569      


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 2.314 2.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.421 0.000 0.000
y 0.000 -36.442 0.000
z 0.000 0.000 -27.420
Traceless
 xyz
x 6.510 0.000 0.000
y 0.000 -10.021 0.000
z 0.000 0.000 3.511
Polar
3z2-r27.023
x2-y211.020
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.434 0.000 0.000
y 0.000 6.898 0.000
z 0.000 0.000 3.372


<r2> (average value of r2) Å2
<r2> 60.866
(<r2>)1/2 7.802