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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
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-0.020 | 0.000 | 0.020 | 0.040 | 0.060 | 0.080 | 0.100 | 0.120 | 0.140 | 0.160 | 0.180 | 0.200 | 0.220 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | H2CS | Thioformaldehyde | 0.077 |
Most positive difference | C2H4S | Thiirane | 0.156 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
H2CS | Thioformaldehyde | 1.611 | 0.077 |
OCS | Carbonyl sulfide | 1.560 | 0.078 |
CS2 | Carbon disulfide | 1.554 | 0.080 |
CH2CS | Thioketene | 1.554 | 0.084 |
SCSe | Carbon sulfide selenide | 1.553 | 0.085 |
CHSNH2 | thioformamide | 1.626 | 0.088 |
HNCS | Isothiocyanic acid | 1.567 | 0.090 |
CH3SSH | Hydrogen methyl disulfide | 1.823 | 0.099 |
CH3SH | Methanethiol | 1.818 | 0.108 |
C2H6O2S | Dimethyl sulfone | 1.777 | 0.132 |
C2H4S | Thiirane | 1.815 | 0.156 |