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Experimental data for AsCl3 (Arsenous trichloride)

22 02 02 11 45
Other names
Arsenic trichloride; Arsenic(III) chloride; Arsenous chloride; Arsenic chloride; Arsenic butter; Arsenious chloride; Trichloroarsine; Chlorure arsenieux; Chlorure d'arsenic;
INChI INChIKey SMILES IUPAC name
1S/AsCl3/c2-1(3)4 OEYOHULQRFXULB-UHFFFAOYSA-N Cl[As](Cl)Cl
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1   410 1945Herzberg      
2 A1   193        
3 E   370        
4 E   159        

vibrational zero-point energy:   cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for AsCl3 (Arsenous trichloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.07162   1950Kis/Tow:1109

Calculated rotational constants for AsCl3 (Arsenous trichloride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Arsenous trichloride

Point Group C3v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rClAs 2.166 0.003 1 2 1976Hellwege(II/7)
aClAsCl 98.6 0.4 2 1 3 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)
As1 0.0000 0.0000 0.6355
Cl2 0.0000 1.8957 -0.4112
Cl3 1.6417 -0.9479 -0.4112
Cl4 -1.6417 -0.9479 -0.4112

Atom - Atom Distances bond lengths
Distances in Å
  As1 Cl2 Cl3 Cl4
As1   2.16552.16552.1655
Cl2 2.1655   3.28353.2835
Cl3 2.16553.2835   3.2835
Cl4 2.16553.28353.2835  

Calculated geometries for AsCl3 (Arsenous trichloride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 As1 Cl3 98.600 Cl2 As1 Cl4 98.600
Cl3 As1 Cl4 98.600

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Cl-As 3

Connectivity
Atom 1 Atom 2
As1 Cl2
As1 Cl3
As1 Cl4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.200 0.100     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C3v True       1.590 NSRDS-NBS10 DT C3v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for AsCl3 (Arsenous trichloride).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C3v True       C3v 1 1

Calculated electric quadrupole moments for AsCl3 (Arsenous trichloride).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
11.370   1998Gus/Rui:163

Calculated electric dipole polarizability for AsCl3 (Arsenous trichloride).

References
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squib reference DOI
1945Herzberg G Herzberg" Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of polyatomic molecules" 1945 Van Nostrand.  
1950Kis/Tow:1109 P Kisliuk, CH Townes "The microwave Spectra and Molecular Structure of Phosphorus and Arsenic Trichloride" J. Chem. Phys. 18(8) 1109, 1950 10.1063/1.1747872
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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