Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.220 | -0.200 | -0.180 | -0.160 | -0.140 | -0.120 | -0.100 | -0.080 | -0.060 | -0.040 | -0.020 | 0.000 | 0.020 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C3H7SH | 1-Propanethiol | -0.211 |
Most positive difference | CH3SH | Methanethiol | 0.002 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3H7SH | 1-Propanethiol | 1.336 | -0.211 |
CH2SHCH2SH | 1,2-Ethanedithiol | 1.400 | -0.070 |
HS+ | sulfur monohydride cation | 1.374 | -0.023 |
NH2SH | Thiohydroxylamine | 1.344 | -0.012 |
CH3CHSHCH3 | 2-Propanethiol | 1.345 | -0.010 |
H2S2 | Disulfane | 1.342 | -0.008 |
HOSH | hydrogen thioperoxide | 1.342 | -0.006 |
HS | Mercapto radical | 1.341 | -0.005 |
HS- | mercapto anion | 1.343 | -0.003 |
CH3CH2SH | ethanethiol | 1.336 | -0.003 |
CH3SH | Methanethiol | 1.329 | 0.002 |