Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.060 | -0.050 | -0.040 | -0.030 | -0.020 | -0.010 | -0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3CSNH2 | Ethanethioamide | -0.054 |
Most positive difference | C2H6O2S | Dimethyl sulfone | 0.037 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3CSNH2 | Ethanethioamide | 1.647 | -0.054 |
C2H4S | Thiirane | 1.815 | -0.041 |
CH3CHSHCH3 | 2-Propanethiol | 1.849 | -0.038 |
C3H6S | Thietane | 1.847 | -0.037 |
H2CS | Thioformaldehyde | 1.611 | -0.037 |
CHSNH2 | thioformamide | 1.626 | -0.035 |
SCSe | Carbon sulfide selenide | 1.553 | -0.031 |
CH3CHS | Thioacetaldehyde | 1.610 | -0.031 |
HNCS | Isothiocyanic acid | 1.567 | -0.023 |
CS2 | Carbon disulfide | 1.554 | -0.022 |
CH3SSH | Hydrogen methyl disulfide | 1.823 | -0.021 |
CH3SH | Methanethiol | 1.818 | -0.020 |
CH2CS | Thioketene | 1.554 | -0.017 |
C3H7SH | 1-Propanethiol | 1.820 | -0.014 |
CH2SHCH2SH | 1,2-Ethanedithiol | 1.819 | -0.013 |
OCS | Carbonyl sulfide | 1.560 | -0.012 |
HCS+ | Thioformyl cation | 1.478 | -0.010 |
C5H10S | 2H-Thiopyran, tetrahydro- | 1.811 | -0.009 |
CH3SCH2CH3 | Ethane, (methylthio)- | 1.804 | -0.008 |
CH3SSCH3 | Disulfide, dimethyl | 1.810 | -0.008 |
C4H6S | Thiophene, 2,5-dihydro- | 1.816 | -0.007 |
CH3SCH3 | Dimethyl sulfide | 1.802 | -0.006 |
CH3SCH2CH3 | Ethane, (methylthio)- | 1.804 | 0.001 |
C3H6S3 | 1,3,5-Trithiane | 1.801 | 0.005 |
CH3SOCH3 | Dimethyl sulfoxide | 1.799 | 0.010 |
C4H4S | Thiophene | 1.714 | 0.018 |
C5H6S | Thiophene, 3-methyl- | 1.714 | 0.019 |
C2H6O2S | Dimethyl sulfone | 1.777 | 0.037 |