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)/6-311G**
5 | ||||||||||||||||||||||||||||||||||||||||
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1.29 | 1.30 | 1.31 | 1.32 | 1.33 | 1.34 | 1.35 | 1.36 | 1.37 | 1.38 | 1.39 | 1.40 | 1.41 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.338 | 0.027 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2F2 | difluoroacetylene | 1.291 |
Highest value | C2H5F | fluoroethane | 1.393 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HFCO | formyl fluoride | 1.346 | 1 | 3 |
CH2FI | fluoroiodomethane | 1.365 | 1 | 2 |
C2H5F | fluoroethane | 1.393 | 1 | 3 |
C2F2 | difluoroacetylene | 1.291 | 1 | 3 |
1.291 | 2 | 4 | ||
CHFClI | fluorochloroiodomethane | 1.354 | 1 | 3 |
C2H2F2 | Ethene, 1,2-difluoro-, (Z)- | 1.341 | 1 | 3 |
1.341 | 2 | 4 | ||
C2H2F2 | Ethene, 1,2-difluoro-, (E)- | 1.346 | 1 | 3 |
1.346 | 2 | 4 | ||
C2HF3 | Trifluoroethylene | 1.318 | 1 | 3 |
1.323 | 1 | 4 | ||
1.344 | 2 | 5 |