Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C2H4F2 | 1,2-difluoroethane | 0.002 |
Most positive difference | FCO | Carbonyl fluoride | 0.046 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H4F2 | 1,2-difluoroethane | 1.401 | 0.002 |
CH2CHF | Ethene, fluoro- | 1.347 | 0.021 |
CF | Fluoromethylidyne | 1.276 | 0.027 |
FCO | Carbonyl fluoride | 1.326 | 0.046 |