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 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH2SHCH2SH | 1,2-Ethanedithiol | -0.011 |
Most positive difference | CH3CH2SH | ethanethiol | 0.066 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2SHCH2SH | 1,2-Ethanedithiol | 1.400 | -0.011 |
CH3CHSHCH3 | 2-Propanethiol | 1.345 | 0.045 |
H2S2 | Disulfane | 1.342 | 0.049 |
H2S | Hydrogen sulfide | 1.336 | 0.052 |
C3H7SH | 1-Propanethiol | 1.336 | 0.053 |
HS | Mercapto radical | 1.341 | 0.057 |
CH3SH | Methanethiol | 1.329 | 0.058 |
CH3CH2SH | ethanethiol | 1.322 | 0.066 |