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 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.035 | -0.030 | -0.025 | -0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | HCN | Hydrogen cyanide | -0.032 |
Most positive difference | CH2NN | diazomethane | -0.016 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
HCN | Hydrogen cyanide | 1.156 | -0.032 |
CN- | cyanide anion | 1.177 | -0.027 |
CN | Cyano radical | 1.172 | -0.023 |
CH2NN | diazomethane | 1.300 | -0.016 |