Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/aug-cc-pVDZ
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1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.325 | 0.262 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H2 | Acetylene | 1.230 |
Highest value | C3H6 | Cyclopropane | 1.526 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2 | Carbon diatomic | 1.270 | 1 | 2 |
C2+ | carbon diatomic cation | 1.434 | 1 | 2 |
C2H- | Ethynyl anion | 1.276 | 1 | 2 |
C2H | Ethynyl radical | 1.238 | 1 | 2 |
C2H2 | Acetylene | 1.230 | 1 | 2 |
C2H2+ | acetylene cation | 1.274 | 1 | 2 |
C2H3- | vinyl anion | 1.385 | 1 | 2 |
C2H3 | vinyl | 1.337 | 1 | 2 |
C2H4 | Ethylene | 1.355 | 1 | 2 |
C3 | carbon trimer | 1.321 | 1 | 2 |
1.321 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.393 | 1 | 2 |
HCCN | cyanomethylene | 1.353 | 1 | 2 |
C3H3 | cyclopropenyl radical | 1.488 | 1 | 3 |
1.488 | 1 | 4 | ||
1.339 | 3 | 4 | ||
CH2CHNH | vinylazine | 1.420 | 1 | 2 |
C3H5 | Allyl radical | 1.404 | 1 | 3 |
1.404 | 1 | 4 | ||
C3H6 | Cyclopropane | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
1.526 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.514 | 1 | 2 |
1.355 | 2 | 3 | ||
C2N2 | Cyanogen | 1.406 | 1 | 2 |
C3O | Tricarbon monoxide | 1.296 | 1 | 2 |
C4H2 | Diacetylene | 1.395 | 1 | 2 |
1.234 | 1 | 3 | ||
1.234 | 2 | 4 |