Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-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 | C2H2O2 | Ethanedial | -0.051 |
Most positive difference | HCO | Formyl radical | 0.010 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H2O2 | Ethanedial | 1.132 | -0.051 |
CH3OCl | methyl hypochlorite | 1.111 | -0.032 |
CH2CHF | Ethene, fluoro- | 1.087 | -0.017 |
CH2CHF | Ethene, fluoro- | 1.082 | -0.015 |
CH2 | Methylene | 1.085 | -0.015 |
CH3CH2SH | ethanethiol | 1.090 | -0.011 |
CH3CH2SH | ethanethiol | 1.095 | -0.011 |
C2H3 | vinyl | 1.080 | -0.010 |
CH3CH2SH | ethanethiol | 1.092 | -0.009 |
C2H2+ | acetylene cation | 1.077 | -0.009 |
CH3Br | methyl bromide | 1.082 | -0.009 |
C2H3 | vinyl | 1.085 | -0.008 |
CH3OCl | methyl hypochlorite | 1.086 | -0.007 |
CH3 | Methyl radical | 1.079 | -0.007 |
CH2CHF | Ethene, fluoro- | 1.077 | -0.006 |
CH3CH2O | Ethoxy radical | 1.088 | -0.003 |
CH | Methylidyne | 1.120 | -0.003 |
CH3CH2O | Ethoxy radical | 1.085 | -0.002 |
CH3CH2O | Ethoxy radical | 1.086 | -0.002 |
C3H5 | Allyl radical | 1.069 | 0.008 |
C2H | Ethynyl radical | 1.047 | 0.009 |
HCO | Formyl radical | 1.080 | 0.010 |