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II.A.1. (XV.A.)

Listing of experimental data for As4 (Arsenic tetramer)

INChI SMILES IUPAC name
InChI=1S/As4/c1-2-3(1)4(1)2/t1-,2+,3-,4+ [As]12[As]3[As]1[As]23
State Conformation
1A1 Td
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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for As4 (Arsenic tetramer).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for As4 (Arsenic tetramer).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of Arsenic tetramer

Point Group Td

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
rAsAs 2.435   1 2 1976Hellwege(II/7) ED

Cartesians
Atom x (Å) y (Å) z (Å)
As1 0.8609 0.8609 0.8609
As2 0.8609 -0.8609 -0.8609
As3 -0.8609 0.8609 -0.8609
As4 -0.8609 -0.8609 0.8609

Atom - Atom Distances bond lengths
Distances in Å
  As1 As2 As3 As4
As1   2.43502.43502.4350
As2 2.4350   2.43502.4350
As3 2.43502.4350   2.4350
As4 2.43502.43502.4350  

Calculated geometries for As4 (Arsenic tetramer).

Experimental Bond Angles (degrees) from cartesians bond angles
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
As1 As2 As3 60.000 As1 As2 As4 60.000
As1 As3 As2 60.000 As1 As3 As4 60.000
As1 As4 As2 60.000 As1 As4 As3 60.000
As2 As1 As3 60.000 As2 As1 As4 60.000
As2 As3 As4 60.000 As2 As4 As3 60.000
As3 As1 As4 60.000 As3 As2 As4 60.000

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
AsAs 6

Connectivity
Atom 1 Atom 2
As1 As2
As1 As3
As1 As4
As2 As3
As2 As4
As3 As4

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.300 0.300     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with Td symmetry there is no dipole.
Electric quadrupole moment quadrupole
For a molecule with Td symmetry there is no quadrupole.

References
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squib reference DOI
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.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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