|   | 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 | |
| Other names | 
|---|
| Carbon (C2); Carbon dimer; Dicarbon; | 
| INChI | INChIKey | SMILES | IUPAC name | 
|---|---|---|---|
| InChI=1S/C2/c1-2 | LBVWYGNGGJURHQ-UHFFFAOYSA-N | [C]#[C] | 
| State | Conformation | 
|---|---|
| 1Σg+ | D*H | 
| Property | Value | Uncertainty | units | Reference | Comment | 
|---|---|---|---|---|---|
| Hfg(298.15K)  | 830.46 | 10.00 | kJ mol-1 | Gurvich | |
| Hfg(0K)  | 822.39 | 10.00 | kJ mol-1 | Gurvich | |
| Entropy (298.15K)  | 197.10 | J K-1 mol-1 | Gurvich | ||
| Integrated Heat Capacity (0 to 298.15K)  | 10.17 | kJ mol-1 | Gurvich | ||
| Heat Capacity (298.15K)  | 43.55 | J K-1 mol-1 | Gurvich | 
 
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | Σg | 1827 | 1855 | 2007Iri:389 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference | 
|---|---|---|---|---|---|---|
| 1855.066 | 13.6007 | -0.116 | 1.820053 | 0.0179143 | 923.9669 | 2007Iri:389 | 
 
| A | B | C | reference | comment | 
|---|---|---|---|---|
| 1.82005 | 2007Iri:389 | 
| Product of moments of inertia  | ||||
|---|---|---|---|---|
| 9.262164 | amu Å2 | 1.538043E-39 | gm cm2 | |
 
Point Group D∞h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCC | 1.243 | 1 | 2 | 1979HUB/HER | re | |||
| Atom | x (Å) | y (Å) | z (Å) | 
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.0000 | 
| C2 | 0.0000 | 0.0000 | 1.2425 | 
 
| C1 | C2 | |
|---|---|---|
| C1 | 1.2425 | |
| C2 | 1.2425 | 
Bond descriptions
| Bond Type | Count | 
|---|---|
| C#C | 1 | 
| Atom 1 | Atom 2 | 
|---|---|
| C1 | C2 | 
| Energy (cm-1) | Degeneracy | reference | description | 
|---|---|---|---|
| 0 | 1 | Gurvich | 1Σg+ | 
| 716.24 | 6 | Gurvich | 3Πu | 
| 6434.27 | 3 | Gurvich | 3Σg- | 
| 8391 | 2 | Gurvich | 1Πu | 
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference | 
|---|---|---|---|---|
| 11.400 | 0.300 | webbook | 
| Electron Affinity | unc. | reference | 
|---|---|---|
| 3.273 | 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 | 0.000 | NSRDS-NBS10 | D∞h | 0 | 1 | ||||
| 2 | 1 | 3Πu | D∞h | True | D∞h | 0 | 1 | ||||||
| 3 | 1 | 3Σg- | D∞h | True | D∞h | 0 | 1 | ||||||
| 4 | 1 | 1Πu | D∞h | True | D∞h | 0 | 1 | ||||||
 
| squib | reference | DOI | 
|---|---|---|
| 1979HUB/HER | Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 | 10.1007/978-1-4757-0961-2 | 
| 2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 | 
| Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
| 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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