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(T)=FULL/aug-cc-pVQZ
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1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.308 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.201 |
Highest value | C2H4F2 | 1,2-difluoroethane | 1.384 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CF | Fluoromethylidyne | 1.273 | 1 | 2 |
CH2F | fluoromethyl radical | 1.336 | 1 | 2 |
CH2F+ | fluoromethyl cation | 1.228 | 1 | 2 |
CH3F | Methyl fluoride | 1.382 | 1 | 2 |
CH3F+ | methyl fluoride cation | 1.276 | 1 | 2 |
FCO | Carbonyl fluoride | 1.325 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.201 | 1 | 2 |
CF2 | Difluoromethylene | 1.298 | 1 | 2 |
1.298 | 1 | 3 | ||
CFCl | chlorofluoromethylene | 1.295 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.250 | 1 | 3 |
CHF2 | difluoromethyl radical | 1.323 | 1 | 3 |
1.323 | 1 | 4 | ||
CHF2+ | difluoromethyl cation | 1.228 | 1 | 3 |
1.228 | 1 | 4 | ||
HCCF | Fluoroacetylene | 1.277 | 1 | 3 |
CH2F2 | Methane, difluoro- | 1.353 | 1 | 4 |
1.353 | 1 | 5 | ||
CH2CHF | Ethene, fluoro- | 1.342 | 1 | 3 |
CF2O | Carbonic difluoride | 1.310 | 2 | 3 |
1.310 | 2 | 4 | ||
CHF3 | Methane, trifluoro- | 1.331 | 1 | 3 |
1.331 | 1 | 4 | ||
1.331 | 1 | 5 | ||
C2H4F2 | 1,2-difluoroethane | 1.384 | 1 | 3 |
1.384 | 2 | 4 | ||
CF2Cl2 | difluorodichloromethane | 1.328 | 1 | 2 |
1.328 | 1 | 3 |