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 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.018 | -0.016 | -0.014 | -0.012 | -0.010 | -0.008 | -0.006 | -0.004 | -0.002 | -0.000 | 0.002 | 0.004 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3SH | Methanethiol | -0.018 |
Most positive difference | CH2F2 | Methane, difluoro- | 0.003 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SH | Methanethiol | 1.104 | -0.018 |
CH2CS | Thioketene | 1.090 | -0.011 |
CH3Cl | Methyl chloride | 1.090 | -0.007 |
CH3CH2SH | ethanethiol | 1.095 | -0.007 |
CH3CHS | Thioacetaldehyde | 1.098 | -0.006 |
CH3CHS | Thioacetaldehyde | 1.090 | -0.005 |
C2H6O2S | Dimethyl sulfone | 1.091 | -0.005 |
CH2Cl2 | Methylene chloride | 1.085 | -0.005 |
C2H4S | Thiirane | 1.083 | -0.004 |
CH3CH2SH | ethanethiol | 1.092 | -0.004 |
CH3CH2SH | ethanethiol | 1.090 | -0.004 |
H2CS | Thioformaldehyde | 1.087 | -0.002 |
CH3CHS | Thioacetaldehyde | 1.089 | -0.001 |
CH2F2 | Methane, difluoro- | 1.084 | 0.003 |