Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.060 | -0.050 | -0.040 | -0.030 | -0.020 | -0.010 | -0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C3H5 | Allyl radical | -0.051 |
Most positive difference | CH2CHCH3 | Propene | 0.010 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3H5 | Allyl radical | 1.428 | -0.051 |
CH2CHCH3 | Propene | 1.353 | -0.031 |
CH2CHCHO | Acrolein | 1.341 | -0.018 |
C2H4 | Ethylene | 1.339 | -0.015 |
C2F2 | difluoroacetylene | 1.187 | -0.015 |
HCCF | Fluoroacetylene | 1.198 | -0.013 |
C2H6 | Ethane | 1.536 | -0.010 |
C2H2 | Acetylene | 1.203 | -0.007 |
C4 | Carbon tetramer | 1.304 | -0.003 |
C3H6 | Cyclopropane | 1.501 | -0.002 |
C2H5F | fluoroethane | 1.505 | 0.005 |
CH2CHCHO | Acrolein | 1.468 | 0.006 |
CH2CHCH3 | Propene | 1.488 | 0.010 |