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

using model chemistry: HF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-3610.512392
Energy at 298.15K-3610.511110
HF Energy-3610.512392
Nuclear repulsion energy549.872877
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 HF/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 449 404 34.78      
2 A1 226 203 5.62      
3 E 425 382 114.58      
3 E 425 382 114.58      
4 E 184 165 1.33      
4 E 184 165 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 946.8 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 850.7 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 HF/6-31G*
ABC
0.07098 0.07098 0.04471

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.643
Cl2 0.000 1.896 -0.416
Cl3 1.642 -0.948 -0.416
Cl4 -1.642 -0.948 -0.416

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17142.17142.1714
Cl22.17143.28373.2837
Cl32.17143.28373.2837
Cl42.17143.28373.2837

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 98.247 Cl2 As1 Cl4 98.247
Cl3 As1 Cl4 98.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.545      
2 Cl -0.182      
3 Cl -0.182      
4 Cl -0.182      


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 1.908 1.908
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -58.226 0.000 0.000
y 0.000 -58.226 0.000
z 0.000 0.000 -55.355
Traceless
 xyz
x -1.435 0.000 0.000
y 0.000 -1.435 0.000
z 0.000 0.000 2.871
Polar
3z2-r25.742
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.150 0.000 0.000
y 0.000 9.150 0.000
z 0.000 0.000 6.022


<r2> (average value of r2) Å2
<r2> 241.528
(<r2>)1/2 15.541