Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.100 | 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 | C3H7NO | dimethylformamide | -0.042 |
Most positive difference | C2H4O3 | trioxolane124 | 0.858 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3H7NO | dimethylformamide | 1.391 | -0.042 |
HCNO | fulminic acid | 1.168 | -0.038 |
CH2N2 | diazirine | 1.482 | -0.037 |
CHSNH2 | thioformamide | 1.358 | -0.034 |
C(CN)4 | tetracyanomethane | 1.161 | -0.030 |
CH3CSNH2 | Ethanethioamide | 1.356 | -0.029 |
C2H2N2O | Furazan | 1.303 | -0.028 |
HNCS | Isothiocyanic acid | 1.207 | -0.028 |
C3H3N | acrylonitrile | 1.164 | -0.027 |
CH2NOH | formaldoxime | 1.276 | -0.027 |
C3H3NO | Oxazole | 1.292 | -0.027 |
HCONHCH3 | N-methylformamide | 1.366 | -0.026 |
CH(CN)3 | tricyanomethane | 1.158 | -0.026 |
BrCN | Cyanogen bromide | 1.158 | -0.024 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 1.159 | -0.023 |
HCN | Hydrogen cyanide | 1.156 | -0.023 |
CH2NH | Methanimine | 1.273 | -0.023 |
CH3CN | Acetonitrile | 1.157 | -0.022 |
CH3CONH2 | Acetamide | 1.380 | -0.022 |
C2N2 | Cyanogen | 1.154 | -0.020 |
CH3NO | nitrosomethane | 1.482 | -0.018 |
C2H5CN | ethyl cyanide | 1.153 | -0.018 |
CH3NH2 | methyl amine | 1.471 | -0.018 |
CN- | cyanide anion | 1.177 | -0.016 |
HNCNH | diiminomethane | 1.224 | -0.014 |
C3H3NO | Oxazole | 1.395 | -0.012 |
CH3NO2 | Methane, nitro- | 1.489 | -0.011 |
HCONHCH3 | N-methylformamide | 1.459 | -0.011 |
CN | Cyano radical | 1.172 | -0.010 |
C4H5N | Pyrrole | 1.370 | -0.007 |
C3H7NO | dimethylformamide | 1.453 | -0.007 |
CHONH2 | formamide | 1.350 | -0.001 |
ZnCN | Zinc monocyanide | 1.142 | 0.002 |
CH3SO2NH2 | methanesulfonamide | 1.207 | 0.443 |
C2H4O3 | trioxolane124 | 1.303 | 0.858 |