Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/cc-pCVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.333 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.202 |
Highest value | C2H6 | Ethane | 1.529 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2 | Carbon diatomic | 1.249 | 1 | 2 |
C2H2 | Acetylene | 1.209 | 1 | 2 |
CCH2 | vinylidene | 1.306 | 1 | 2 |
C2H3 | vinyl | 1.313 | 1 | 2 |
C2H4 | Ethylene | 1.336 | 1 | 2 |
C2H6 | Ethane | 1.529 | 1 | 2 |
CCO | Dicarbon monoxide | 1.371 | 1 | 2 |
HCCF | Fluoroacetylene | 1.202 | 1 | 2 |
CH2CCH2 | allene | 1.313 | 1 | 2 |
1.313 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.524 | 1 | 2 |