Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.040 | -0.035 | -0.030 | -0.025 | -0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | HCNO | fulminic acid | -0.038 |
Most positive difference | C4H5N | Pyrrole | -0.007 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
HCNO | fulminic acid | 1.168 | -0.038 |
BrCN | Cyanogen bromide | 1.158 | -0.024 |
HCN | Hydrogen cyanide | 1.156 | -0.023 |
CH2NH | Methanimine | 1.273 | -0.023 |
CH3CN | Acetonitrile | 1.157 | -0.022 |
C2N2 | Cyanogen | 1.154 | -0.020 |
CH3NH2 | methyl amine | 1.471 | -0.018 |
CN- | cyanide anion | 1.177 | -0.016 |
HNCNH | diiminomethane | 1.224 | -0.014 |
CN | Cyano radical | 1.172 | -0.010 |
C4H5N | Pyrrole | 1.370 | -0.007 |