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 | ||||||||||||||||||||||||||||||||||||||||
-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3SSH | Hydrogen methyl disulfide | 0.001 |
Most positive difference | CH3SOCH3 | Dimethyl sulfoxide | 0.025 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SSH | Hydrogen methyl disulfide | 1.823 | 0.001 |
H2CS | Thioformaldehyde | 1.611 | 0.007 |
CH3SH | Methanethiol | 1.818 | 0.008 |
SCSe | Carbon sulfide selenide | 1.553 | 0.009 |
CS2 | Carbon disulfide | 1.554 | 0.010 |
CH3CSNH2 | Ethanethioamide | 1.647 | 0.012 |
OCS | Carbonyl sulfide | 1.560 | 0.013 |
HNCS | Isothiocyanic acid | 1.567 | 0.013 |
C2H4S | Thiirane | 1.815 | 0.013 |
CH2CS | Thioketene | 1.554 | 0.014 |
CH3SCH3 | Dimethyl sulfide | 1.802 | 0.014 |
CH3CHS | Thioacetaldehyde | 1.610 | 0.017 |
CHSNH2 | thioformamide | 1.626 | 0.020 |
C3H6S3 | 1,3,5-Trithiane | 1.801 | 0.020 |
C2H6O2S | Dimethyl sulfone | 1.777 | 0.021 |
CH3SOCH3 | Dimethyl sulfoxide | 1.799 | 0.025 |