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 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH3SH | Methanethiol | -0.016 |
Most positive difference | C2H | Ethynyl radical | 0.019 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH3SH | Methanethiol | 1.104 | -0.016 |
CH2 | Methylene | 1.085 | -0.007 |
HCOOH | Formic acid | 1.097 | -0.005 |
CH3NO | nitrosomethane | 1.094 | -0.005 |
CH3NO | nitrosomethane | 1.092 | -0.001 |
H2CS | Thioformaldehyde | 1.087 | -0.001 |
CH3 | Methyl radical | 1.079 | -0.001 |
C2H3 | vinyl | 1.080 | -0.001 |
CH4 | Methane | 1.087 | 0.001 |
C2H2+ | acetylene cation | 1.077 | 0.003 |
HCN | Hydrogen cyanide | 1.064 | 0.003 |
CH3NH2 | methyl amine | 1.093 | 0.004 |
C2H3 | vinyl | 1.085 | 0.004 |
C2H | Ethynyl radical | 1.047 | 0.019 |