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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/2Ar | XMPZLAQHPIBDSO-UHFFFAOYSA-N | [Ar][Ar] |
| State | Conformation |
|---|---|
| 1Sg | D*H |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
kJ mol-1 | 1976Col/Dou:1741-1745 | |||
Hfg(0K) ![]() |
-1.01 | kJ mol-1 | 1976Col/Dou:1741-1745 |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | Σ | 26 | 30 | 1976Col/Dou:1741 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 29.75706 | 2.20388 | -0.0209 | 0.05975 | 0.00375 | derived from 1976Col/Dou:1741 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.05975 | webbook |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 282.1361 | amu Å2 | 4.685053E-38 | gm cm2 | |
Point Group D∞h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rArAr | 3.758 | 1 | 2 | webbook | ||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ar1 | 0.0000 | 0.0000 | 0.0000 |
| Ar2 | 0.0000 | 0.0000 | 3.7580 |
| Ar1 | Ar2 | |
|---|---|---|
| Ar1 | 3.7580 | |
| Ar2 | 3.7580 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Ar-Ar | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Ar1 | Ar2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1Sg |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 14.501 | 0.025 | 15.548 | 0.003 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1Sg | 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 | 1Sg | D∞h | True | D∞h | 0 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1976Col/Dou:1741 | EQ Colburn, AE Douglas "The spectrum and ground statepotential curve of Ar2" J. Chem. Phys. 65, 1741, 1976 | 10.1063/1.433319 |
| 1976Col/Dou:1741-1745 | EA Colbourn, and AE Douglas "The spectrum and ground state potential curve of Ar2" J. Chem. Phys. 65, 1741 (1976) | 10.1063/1.433319 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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