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All results from a given calculation for AsCl3 (Arsenous trichloride)

using model chemistry: TPSSh/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at TPSSh/6-311G*
 hartrees
Energy at 0K-3616.547913
Energy at 298.15K-3616.546342
HF Energy-3616.547913
Nuclear repulsion energy542.076692
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 TPSSh/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 404 389 23.24      
2 A1 189 182 3.01      
3 E 376 362 109.30      
3 E 376 362 109.28      
4 E 149 143 0.76      
4 E 149 143 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 821.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 790.9 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 TPSSh/6-311G*
ABC
0.06913 0.06913 0.04285

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.630
Cl2 0.000 1.937 -0.408
Cl3 1.677 -0.968 -0.408
Cl4 -1.677 -0.968 -0.408

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.19742.19742.1974
Cl22.19743.35433.3543
Cl32.19743.35433.3543
Cl42.19743.35433.3543

picture of Arsenous trichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 As1 Cl3 99.503 Cl2 As1 Cl4 99.503
Cl3 As1 Cl4 99.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.506      
2 Cl -0.169      
3 Cl -0.169      
4 Cl -0.169      


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 1.855 1.855
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.134 0.000 0.000
y 0.000 10.133 0.000
z 0.000 0.000 6.418


<r2> (average value of r2) Å2
<r2> 248.385
(<r2>)1/2 15.760