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 | ||||||||||||||||||||||||||||||||||||||||
-0.100 | 0.000 | 0.100 | 0.200 | 0.300 | 0.400 | 0.500 | 0.600 | 0.700 | 0.800 | 0.900 | 1.000 | 1.100 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH2NN | diazomethane | 0.028 |
Most positive difference | C2H4O3 | trioxolane124 | 0.959 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2NN | diazomethane | 1.300 | 0.028 |
C3H2N2 | Malononitrile | 1.160 | 0.046 |
CH3NC | methyl isocyanide | 1.166 | 0.048 |
NH2CN | cyanamide | 1.159 | 0.049 |
C6H5CN | phenyl cyanide | 1.158 | 0.049 |
HCCCN | Cyanoacetylene | 1.161 | 0.051 |
CH3NC | methyl isocyanide | 1.426 | 0.053 |
FCN | Cyanogen fluoride | 1.159 | 0.054 |
HCNO | fulminic acid | 1.168 | 0.074 |
NH2CN | cyanamide | 1.347 | 0.110 |
C2H4O3 | trioxolane124 | 1.303 | 0.959 |