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

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-2386.375186
Energy at 298.15K-2386.374067
HF Energy-2386.375186
Nuclear repulsion energy182.677832
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 mPW1PW91/6-311G**
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 887 849 2.66      
2 A1 277 265 22.44      
3 B2 846 809 9.13      

Unscaled Zero Point Vibrational Energy (zpe) 1005.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 961.5 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 mPW1PW91/6-311G**
ABC
1.41045 0.24694 0.21015

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.238
O2 0.000 1.461 -0.492
O3 0.000 -1.461 -0.492

Atom - Atom Distances (Å)
  As1 O2 O3
As11.63311.6331
O21.63312.9216
O31.63312.9216

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 126.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.929      
2 O -0.464      
3 O -0.464      


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 2.053 2.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.156 0.000 0.000
y 0.000 -34.539 0.000
z 0.000 0.000 -26.530
Traceless
 xyz
x 5.378 0.000 0.000
y 0.000 -8.696 0.000
z 0.000 0.000 3.317
Polar
3z2-r26.634
x2-y29.383
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.844 0.000 0.000
y 0.000 6.318 0.000
z 0.000 0.000 3.557


<r2> (average value of r2) Å2
<r2> 57.840
(<r2>)1/2 7.605