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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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