Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.200 | -0.150 | -0.100 | -0.050 | 0.000 | 0.050 | 0.100 | 0.150 | 0.200 | 0.250 | 0.300 | 0.350 | 0.400 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3SCH2CH3 | Ethane, (methylthio)- | -0.168 |
Most positive difference | C4H8S | Thiophene, tetrahydro- | 0.320 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SCH2CH3 | Ethane, (methylthio)- | 1.804 | -0.168 |
CH3SCH2CH3 | Ethane, (methylthio)- | 1.804 | -0.168 |
CH3CHSHCH3 | 2-Propanethiol | 1.849 | -0.013 |
HCS+ | Thioformyl cation | 1.478 | -0.011 |
CH3SSH | Hydrogen methyl disulfide | 1.823 | -0.010 |
H2CS | Thioformaldehyde | 1.611 | -0.008 |
CS | carbon monosulfide | 1.535 | -0.008 |
C3H6S | Thietane | 1.847 | -0.007 |
SCSe | Carbon sulfide selenide | 1.553 | -0.005 |
CS2 | Carbon disulfide | 1.554 | -0.003 |
CH3SH | Methanethiol | 1.818 | -0.001 |
C2H4S | Thiirane | 1.815 | -0.000 |
CH3CHS | Thioacetaldehyde | 1.610 | 0.001 |
CH2CS | Thioketene | 1.554 | 0.002 |
CH3CSNH2 | Ethanethioamide | 1.647 | 0.002 |
C5H6S | Thiophene, 3-methyl- | 1.714 | 0.002 |
OCS | Carbonyl sulfide | 1.560 | 0.004 |
HNCS | Isothiocyanic acid | 1.567 | 0.004 |
CH3SSCH3 | Disulfide, dimethyl | 1.810 | 0.004 |
CH3SCH3 | Dimethyl sulfide | 1.802 | 0.004 |
CH3S | thiomethoxy | 1.791 | 0.005 |
C4H4S | Thiophene | 1.714 | 0.006 |
C5H10S | 2H-Thiopyran, tetrahydro- | 1.811 | 0.006 |
CH2SHCH2SH | 1,2-Ethanedithiol | 1.819 | 0.007 |
C2H6O2S | Dimethyl sulfone | 1.777 | 0.007 |
C3H7SH | 1-Propanethiol | 1.820 | 0.008 |
C3H6S3 | 1,3,5-Trithiane | 1.801 | 0.009 |
CHSNH2 | thioformamide | 1.626 | 0.010 |
CH3SOCH3 | Dimethyl sulfoxide | 1.799 | 0.011 |
C4H6S | Thiophene, 2,5-dihydro- | 1.816 | 0.013 |
C4H8S | Thiophene, tetrahydro- | 1.835 | 0.320 |