Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.090 | -0.080 | -0.070 | -0.060 | -0.050 | -0.040 | -0.030 | -0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH2CS | Thioketene | -0.088 |
Most positive difference | CH3SOCH3 | Dimethyl sulfoxide | 0.019 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2CS | Thioketene | 1.554 | -0.088 |
CS2 | Carbon disulfide | 1.554 | -0.073 |
H2CS | Thioformaldehyde | 1.611 | -0.072 |
CH3CHS | Thioacetaldehyde | 1.610 | -0.052 |
CH3CSNH2 | Ethanethioamide | 1.647 | -0.023 |
CH3SSH | Hydrogen methyl disulfide | 1.823 | -0.021 |
CHSNH2 | thioformamide | 1.626 | -0.018 |
C3H6S | Thietane | 1.847 | -0.013 |
CH3SCH3 | Dimethyl sulfide | 1.802 | -0.001 |
C2H4S | Thiirane | 1.815 | 0.007 |
C2H6O2S | Dimethyl sulfone | 1.777 | 0.016 |
CH3SOCH3 | Dimethyl sulfoxide | 1.799 | 0.019 |