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 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.024 | -0.022 | -0.020 | -0.018 | -0.016 | -0.014 | -0.012 | -0.010 | -0.008 | -0.006 | -0.004 | -0.002 | -0.000 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3SH | Methanethiol | -0.024 |
Most positive difference | HCCF | Fluoroacetylene | -0.000 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SH | Methanethiol | 1.104 | -0.024 |
CH2Cl | chloromethyl radical | 1.090 | -0.023 |
H2CO | Formaldehyde | 1.111 | -0.018 |
CH2 | Methylene | 1.085 | -0.015 |
CHF3 | Methane, trifluoro- | 1.091 | -0.015 |
CH3Cl | Methyl chloride | 1.090 | -0.014 |
CH2CCH2 | allene | 1.087 | -0.013 |
C2H4 | Ethylene | 1.086 | -0.012 |
H2CS | Thioformaldehyde | 1.087 | -0.010 |
CH2NN | diazomethane | 1.075 | -0.009 |
C2H4O | Ethylene oxide | 1.084 | -0.009 |
CH3 | Methyl radical | 1.079 | -0.008 |
HCN | Hydrogen cyanide | 1.064 | -0.007 |
C2H6 | Ethane | 1.091 | -0.007 |
CH3CH2SH | ethanethiol | 1.091 | -0.006 |
CH2F2 | Methane, difluoro- | 1.084 | -0.005 |
HCCF | Fluoroacetylene | 1.053 | -0.000 |