Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.005 | 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 | H2CS | Thioformaldehyde | 0.010 |
Most positive difference | CH3SOCH3 | Dimethyl sulfoxide | 0.046 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
H2CS | Thioformaldehyde | 1.611 | 0.010 |
CH3CHSHCH3 | 2-Propanethiol | 1.849 | 0.011 |
HCS+ | Thioformyl cation | 1.478 | 0.011 |
CH3SSH | Hydrogen methyl disulfide | 1.823 | 0.012 |
SCSe | Carbon sulfide selenide | 1.553 | 0.014 |
CS2 | Carbon disulfide | 1.554 | 0.015 |
CS | carbon monosulfide | 1.535 | 0.017 |
CH3CSNH2 | Ethanethioamide | 1.647 | 0.018 |
HNCS | Isothiocyanic acid | 1.567 | 0.019 |
CH3SH | Methanethiol | 1.818 | 0.019 |
C3H6S | Thietane | 1.847 | 0.019 |
CH2CS | Thioketene | 1.554 | 0.019 |
OCS | Carbonyl sulfide | 1.560 | 0.020 |
CH3CHS | Thioacetaldehyde | 1.610 | 0.020 |
CH3S | thiomethoxy | 1.791 | 0.022 |
CH3SCH2CH3 | Ethane, (methylthio)- | 1.804 | 0.023 |
CH3SCH3 | Dimethyl sulfide | 1.802 | 0.024 |
C4H4S | Thiophene | 1.714 | 0.025 |
CHSNH2 | thioformamide | 1.626 | 0.025 |
C2H4S | Thiirane | 1.815 | 0.026 |
C5H6S | Thiophene, 3-methyl- | 1.714 | 0.027 |
CH3SSCH3 | Disulfide, dimethyl | 1.810 | 0.027 |
C5H10S | 2H-Thiopyran, tetrahydro- | 1.811 | 0.029 |
C3H7SH | 1-Propanethiol | 1.820 | 0.031 |
C3H6S3 | 1,3,5-Trithiane | 1.801 | 0.032 |
CH2SHCH2SH | 1,2-Ethanedithiol | 1.819 | 0.033 |
CH3SCH2CH3 | Ethane, (methylthio)- | 1.804 | 0.036 |
C4H6S | Thiophene, 2,5-dihydro- | 1.816 | 0.038 |
C2H6O2S | Dimethyl sulfone | 1.777 | 0.039 |
CH3SOCH3 | Dimethyl sulfoxide | 1.799 | 0.046 |