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 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | 0.012 |
Most positive difference | SCSe | Carbon sulfide selenide | 0.042 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SSH | Hydrogen methyl disulfide | 1.823 | 0.012 |
CH3CSNH2 | Ethanethioamide | 1.647 | 0.022 |
CH3SH | Methanethiol | 1.818 | 0.023 |
H2CS | Thioformaldehyde | 1.611 | 0.028 |
HNCS | Isothiocyanic acid | 1.567 | 0.032 |
C3H6S3 | 1,3,5-Trithiane | 1.801 | 0.032 |
CHSNH2 | thioformamide | 1.626 | 0.033 |
C2H6O2S | Dimethyl sulfone | 1.777 | 0.034 |
OCS | Carbonyl sulfide | 1.560 | 0.034 |
CH2CS | Thioketene | 1.554 | 0.036 |
C2H4S | Thiirane | 1.815 | 0.038 |
CS2 | Carbon disulfide | 1.554 | 0.039 |
SCSe | Carbon sulfide selenide | 1.553 | 0.042 |