Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.016 | -0.014 | -0.012 | -0.010 | -0.008 | -0.006 | -0.004 | -0.002 | 0.000 | 0.002 | 0.004 | 0.006 | 0.008 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3SCH2CH3 | Ethane, (methylthio)- | -0.016 |
Most positive difference | CH3CHS | Thioacetaldehyde | 0.004 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SCH2CH3 | Ethane, (methylthio)- | 1.804 | -0.016 |
CH3SCH3 | Dimethyl sulfide | 1.802 | -0.014 |
CH3SH | Methanethiol | 1.818 | -0.014 |
C2H4S | Thiirane | 1.815 | -0.013 |
CH3SSCH3 | Disulfide, dimethyl | 1.810 | -0.011 |
C5H10S | 2H-Thiopyran, tetrahydro- | 1.811 | -0.011 |
C5H6S | Thiophene, 3-methyl- | 1.714 | -0.009 |
CH2SHCH2SH | 1,2-Ethanedithiol | 1.819 | -0.008 |
H2CS | Thioformaldehyde | 1.611 | -0.007 |
C2H6O2S | Dimethyl sulfone | 1.777 | -0.007 |
C3H6S3 | 1,3,5-Trithiane | 1.801 | -0.006 |
CH3SCH2CH3 | Ethane, (methylthio)- | 1.804 | -0.006 |
OCS | Carbonyl sulfide | 1.560 | -0.003 |
HCS+ | Thioformyl cation | 1.478 | -0.001 |
C4H6S | Thiophene, 2,5-dihydro- | 1.816 | 0.001 |
CS | carbon monosulfide | 1.535 | 0.002 |
CH3CHS | Thioacetaldehyde | 1.610 | 0.004 |