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 | ||||||||||||||||||||||||||||||||||||||||
-0.060 | -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 | CH2SHCH2SH | 1,2-Ethanedithiol | -0.054 |
Most positive difference | CH3SH | Methanethiol | 0.017 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2SHCH2SH | 1,2-Ethanedithiol | 1.400 | -0.054 |
HS+ | sulfur monohydride cation | 1.374 | -0.001 |
CH3CHSHCH3 | 2-Propanethiol | 1.345 | 0.003 |
NH2SH | Thiohydroxylamine | 1.344 | 0.007 |
HS- | mercapto anion | 1.343 | 0.008 |
H2S2 | Disulfane | 1.342 | 0.009 |
H2S | Hydrogen sulfide | 1.336 | 0.010 |
HS | Mercapto radical | 1.341 | 0.010 |
C3H7SH | 1-Propanethiol | 1.336 | 0.010 |
CH3CH2SH | ethanethiol | 1.336 | 0.011 |
HOSH | hydrogen thioperoxide | 1.342 | 0.013 |
CH3SH | Methanethiol | 1.329 | 0.017 |