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)/aug-cc-pVQZ
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1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.311 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF+ | carbon monofluoride cation | 1.158 |
Highest value | C2H4F2 | 1,2-difluoroethane | 1.387 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.276 | 1 | 2 |
CF+ | carbon monofluoride cation | 1.158 | 1 | 2 |
CH2F | fluoromethyl radical | 1.339 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.230 | 1 | 2 |
CD3F | methylfluoride-d3 | 1.385 | 1 | 2 |
CH3F | Methyl fluoride | 1.385 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.278 | 1 | 2 |
FCO | Carbonyl fluoride | 1.328 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.203 | 1 | 2 |
CF2 | Difluoromethylene | 1.301 | 1 | 2 |
1.301 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.297 | 1 | 2 |
CHF2+ | difluoromethyl cation | 1.230 | 1 | 3 |
1.230 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.280 | 1 | 3 |
CHFCl | Chlorofluoromethyl radical | 1.331 | 1 | 3 |
CHFCl+ | Chlorofluoromethyl cation | 1.252 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.356 | 1 | 4 |
1.356 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.345 | 1 | 3 |
CH2FOH | fluoromethanol | 1.384 | 1 | 2 |
CF2O | Carbonic difluoride | 1.312 | 2 | 3 |
1.312 | 2 | 4 | ||
CFCl2 | dichlorofluoromethyl radical | 1.326 | 1 | 2 |
CHF3 | Methane, trifluoro- | 1.333 | 1 | 3 |
1.333 | 1 | 4 | ||
1.333 | 1 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.387 | 1 | 3 |
1.387 | 2 | 4 | ||
CF3Cl | Methane, chlorotrifluoro- | 1.324 | 1 | 3 |
1.324 | 1 | 4 | ||
1.324 | 1 | 5 |