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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 |
Other names |
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Carbon (C2); Carbon dimer; Dicarbon; |
INChI | INChIKey | SMILES | IUPAC name |
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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 ![]() | ||||
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9.262164 | amu Å2 | 1.538043E-39 | gm cm2 |