Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/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 | 1.65 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.364 | 0.121 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCCF | Fluoroacetylene | 1.204 |
Highest value | C2Cl6 | hexachloroethane | 1.576 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2 | Carbon diatomic | 1.258 | 1 | 2 |
C2H2 | Acetylene | 1.210 | 1 | 2 |
CCH2 | vinylidene | 1.298 | 1 | 2 |
C2H4 | Ethylene | 1.331 | 1 | 2 |
C2H6 | Ethane | 1.523 | 1 | 2 |
CCO | Dicarbon monoxide | 1.372 | 1 | 2 |
HCCF | Fluoroacetylene | 1.204 | 1 | 2 |
CH2CCH2 | allene | 1.307 | 1 | 2 |
1.307 | 1 | 3 | ||
C2H4O | Ethylene oxide | 1.461 | 2 | 3 |
CH3CH2SH | ethanethiol | 1.518 | 1 | 2 |
C2Cl6 | hexachloroethane | 1.576 | 1 | 2 |