Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/TZVP
18 | ||||||||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.18 | 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 |
---|---|
1.328 | 0.042 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FCO+ | Carbonyl fluoride cation | 1.195 |
Highest value | CF3- | Trifluoromethyl anion | 1.426 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2F | fluoromethyl radical | 1.325 | 1 | 2 |
CD3F | methylfluoride-d3 | 1.372 | 1 | 2 |
CH3F | Methyl fluoride | 1.372 | 1 | 2 |
FCO | Carbonyl fluoride | 1.319 | 1 | 2 |
FCO+ | Carbonyl fluoride cation | 1.195 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.290 | 1 | 2 |
HFCO+ | formyl fluoride cation | 1.248 | 1 | 3 |
CHF2 | difluoromethyl radical | 1.319 | 1 | 3 |
1.319 | 1 | 4 | ||
CF3- | Trifluoromethyl anion | 1.426 | 1 | 2 |
1.426 | 1 | 3 | ||
1.426 | 1 | 4 | ||
CF3+ | Trifluoromethyl cation | 1.233 | 1 | 2 |
1.233 | 1 | 3 | ||
1.233 | 1 | 4 | ||
CHFClBr | fluorochlorobromomethane | 1.334 | 1 | 4 |
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 1.324 | 2 | 4 |
CHFCHCl | (E)-1-chloro-2-fluoroethene | 1.331 | 2 | 4 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.321 | 1 | 3 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 1.373 | 2 | 4 |
CH3CHFCH3 | 2-Fluoropropane | 1.396 | 1 | 2 |
CH2FCH2CH3 | 1-Fluoropropane | 1.382 | 1 | 4 |
CF3OH | trifluoromethanol | 1.320 | 1 | 3 |
1.344 | 1 | 4 | ||
1.344 | 1 | 5 | ||
CF3PH2 | phosphine, (trifluoromethyl)- | 1.339 | 1 | 3 |
1.339 | 1 | 4 | ||
1.339 | 1 | 5 | ||
CF3OF | Trifluoromethylhypofluorite | 1.319 | 1 | 4 |
1.320 | 1 | 5 | ||
1.320 | 1 | 6 | ||
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 1.347 | 2 | 7 |
1.347 | 2 | 8 | ||
CHFClCHFCl | 1,2-dichloro-1,2-difluoroethane RR | 1.351 | 1 | 5 |
1.351 | 2 | 6 | ||
CHFClCHClF | ethane, 1,2-dichloro-1,2-difluoro- | 1.347 | 1 | 5 |
1.347 | 2 | 6 | ||
CF3COO- | trifluoro acetate anion | 1.348 | 1 | 3 |
1.355 | 1 | 4 | ||
1.355 | 1 | 5 | ||
C4F4 | tetrafluorcyclobutadiene | 1.308 | 1 | 5 |
1.308 | 2 | 6 | ||
1.308 | 3 | 7 | ||
1.308 | 4 | 8 | ||
C3F6 | hexafluoropropene | 1.302 | 1 | 4 |
1.300 | 1 | 5 | ||
1.328 | 2 | 6 | ||
1.331 | 3 | 7 | ||
1.338 | 3 | 8 | ||
1.338 | 3 | 9 | ||
C6H3F3 | Benzene trifluoride 123 | 1.323 | 1 | 7 |
1.327 | 2 | 8 | ||
1.327 | 3 | 9 | ||
C4F6 | perfluorobutadiene | 1.302 | 1 | 5 |
1.306 | 1 | 6 | ||
1.337 | 2 | 7 | ||
1.337 | 3 | 8 | ||
1.306 | 4 | 9 | ||
1.302 | 4 | 10 |