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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/As2/c1-2 | FFCZHQLUEDCQKI-UHFFFAOYSA-N | [As]#[As] |
State | Conformation |
---|---|
1Σg | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
221.00 | 15.00 | kJ mol-1 | 1973Kor/Gin:135 | |
Hfg(0K) ![]() |
15.00 | kJ mol-1 | 1973Kor/Gin:135 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σ | 430 | webbook |
A | B | C | reference | comment |
---|---|---|---|---|
0.10179 | webbook |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
165.6118 | amu Å2 | 2.750092E-38 | gm cm2 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rAsAs | 2.103 | 1 | 2 | webbook | re |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.0000 | 0.0000 | 0.0000 |
As2 | 0.0000 | 0.0000 | 2.1026 |
As1 | As2 | |
---|---|---|
As1 | 2.1026 | |
As2 | 2.1026 |
Bond descriptions
Bond Type | Count |
---|---|
As-As | 1 |
Atom 1 | Atom 2 |
---|---|
As1 | As2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σg |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.000 | 0.200 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
0.739 | 0.008 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 0 | 1 |
squib | reference | DOI |
---|---|---|
1973Kor/Gin:135 | J Kordis, KA Gingerich "Atomization Energy and Standard Heat of Formation of Gaseous Diatomic Arsenic" J. Chemical and Engineering Data 18(2), 135, 1973 | 10.1021/je60057a023 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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