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 | ||||||||||||||||||||||||||||||||||||||||
-0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C3H5 | Allyl radical | -0.013 |
Most positive difference | C3H6 | Cyclopropane | 0.046 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3H5 | Allyl radical | 1.428 | -0.013 |
CH2CHCH3 | Propene | 1.353 | 0.007 |
C2H6 | Ethane | 1.536 | 0.024 |
C2H4 | Ethylene | 1.339 | 0.025 |
C2H2 | Acetylene | 1.203 | 0.026 |
CH2CHCH3 | Propene | 1.488 | 0.043 |
C3H6 | Cyclopropane | 1.501 | 0.046 |