Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.004 | -0.003 | -0.002 | -0.001 | 0.000 | 0.001 | 0.002 | 0.003 | 0.004 | 0.005 | 0.006 | 0.007 | 0.008 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3SH | Methanethiol | -0.004 |
Most positive difference | CH2CS | Thioketene | 0.007 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SH | Methanethiol | 1.818 | -0.004 |
SCSe | Carbon sulfide selenide | 1.553 | 0.001 |
C2H4S | Thiirane | 1.815 | 0.001 |
CH3SCH3 | Dimethyl sulfide | 1.802 | 0.001 |
CH3CH2SH | ethanethiol | 1.820 | 0.002 |
H2CS | Thioformaldehyde | 1.611 | 0.003 |
CS2 | Carbon disulfide | 1.554 | 0.003 |
OCS | Carbonyl sulfide | 1.560 | 0.006 |
CH2CS | Thioketene | 1.554 | 0.007 |