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 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -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 | CH3SSH | Hydrogen methyl disulfide | -0.019 |
Most positive difference | CH3CHS | Thioacetaldehyde | -0.001 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SSH | Hydrogen methyl disulfide | 1.823 | -0.019 |
C2H4S | Thiirane | 1.815 | -0.013 |
CH3SH | Methanethiol | 1.818 | -0.011 |
H2CS | Thioformaldehyde | 1.611 | -0.011 |
CH3CSNH2 | Ethanethioamide | 1.647 | -0.003 |
CH2CS | Thioketene | 1.554 | -0.002 |
OCS | Carbonyl sulfide | 1.560 | -0.002 |
CH3CH2SH | ethanethiol | 1.820 | -0.002 |
CH3CHS | Thioacetaldehyde | 1.610 | -0.001 |