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 | ||||||||||||||||||||||||||||||||||||||||
-0.008 | -0.006 | -0.004 | -0.002 | 0.000 | 0.002 | 0.004 | 0.006 | 0.008 | 0.010 | 0.012 | 0.014 | 0.016 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3SH | Methanethiol | -0.007 |
Most positive difference | H2CS | Thioformaldehyde | 0.012 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SH | Methanethiol | 1.104 | -0.007 |
CH2PH | Phosphaethene | 1.090 | 0.002 |
CH2CS | Thioketene | 1.090 | 0.002 |
CH2PH | Phosphaethene | 1.090 | 0.004 |
CH3Cl | Methyl chloride | 1.090 | 0.005 |
H2CS | Thioformaldehyde | 1.087 | 0.012 |