Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | 0.110 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C3F6 | hexafluoropropene | 0.022 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 0.084 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3F6 | hexafluoropropene | 1.329 | 0.022 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.341 | 0.036 |
CF2Cl2 | difluorodichloromethane | 1.345 | 0.038 |
HCCF | Fluoroacetylene | 1.279 | 0.038 |
CH2BrF | Methane, bromofluoro- | 1.375 | 0.039 |
CFCl | chlorofluoromethylene | 1.320 | 0.041 |
CF2CCl2 | difluorodichloroethylene | 1.315 | 0.042 |
CHFClBr | fluorochlorobromomethane | 1.356 | 0.043 |
F2CCCF2 | tetrafluoroallene | 1.320 | 0.043 |
CH2CHF | Ethene, fluoro- | 1.347 | 0.048 |
CH2FCH2CH3 | 1-Fluoropropane | 1.401 | 0.049 |
CF3Cl | Methane, chlorotrifluoro- | 1.325 | 0.051 |
C2H4F2 | 1,2-difluoroethane | 1.390 | 0.052 |
CF3Br | Bromotrifluoromethane | 1.327 | 0.053 |
CF2O | Carbonic difluoride | 1.312 | 0.054 |
CH3F | Methyl fluoride | 1.383 | 0.056 |
CH2FI | fluoroiodomethane | 1.362 | 0.057 |
CH3CHF2 | Ethane, 1,1-difluoro- | 1.364 | 0.057 |
CHF3 | Methane, trifluoro- | 1.328 | 0.057 |
CH2F2 | Methane, difluoro- | 1.351 | 0.059 |
CF2 | Difluoromethylene | 1.297 | 0.072 |
CF | Fluoromethylidyne | 1.276 | 0.075 |
CH2CHCH2F | Allyl Fluoride | 1.370 | 0.084 |