Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.050 | 0.000 | 0.050 | 0.100 | 0.150 | 0.200 | 0.250 | 0.300 | 0.350 | 0.400 | 0.450 | 0.500 | 0.550 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C6H5NH2 | aniline | -0.034 |
Most positive difference | CH3SO2NH2 | methanesulfonamide | 0.477 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C6H5NH2 | aniline | 1.431 | -0.034 |
C4H4N2 | 1,3-Diazine | 1.350 | -0.022 |
CHSNH2 | thioformamide | 1.358 | -0.018 |
CH3CONH2 | Acetamide | 1.380 | -0.016 |
C2H3NO | Nitrosoethylene | 1.439 | -0.014 |
C(CN)4 | tetracyanomethane | 1.161 | -0.014 |
HCONHCH3 | N-methylformamide | 1.366 | -0.013 |
C4H4N2 | Succinonitrile | 1.161 | -0.013 |
C3H2N2 | Malononitrile | 1.160 | -0.012 |
HCNO | fulminic acid | 1.168 | -0.012 |
C5H11N | Piperidine | 1.472 | -0.011 |
C3H3N | acrylonitrile | 1.164 | -0.011 |
CH3CSNH2 | Ethanethioamide | 1.356 | -0.011 |
C4H4N2 | Pyridazine | 1.341 | -0.011 |
CH3CH2NH2 | Ethylamine | 1.475 | -0.011 |
CH(CN)3 | tricyanomethane | 1.158 | -0.010 |
CH2NOH | formaldoxime | 1.276 | -0.010 |
C3H4N2 | 1H-Pyrazole | 1.332 | -0.010 |
HCN | Hydrogen cyanide | 1.156 | -0.010 |
CH2NH | Methanimine | 1.273 | -0.010 |
CN | Cyano radical | 1.172 | -0.009 |
CH3CHNOH | Acetaldoxime | 1.276 | -0.008 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 1.159 | -0.008 |
CH2NN | diazomethane | 1.300 | -0.008 |
C5H5N | Pyridine | 1.340 | -0.008 |
CH3NHCH3 | Dimethylamine | 1.462 | -0.007 |
CH3NH2 | methyl amine | 1.471 | -0.007 |
CH3CN | Acetonitrile | 1.157 | -0.007 |
HNCS | Isothiocyanic acid | 1.207 | -0.007 |
C4H9N | Pyrrolidine | 1.469 | -0.007 |
C3H3NO | Oxazole | 1.395 | -0.007 |
C4H4N2 | Pyrazine | 1.338 | -0.007 |
C4H5N | Cyclopropanecarbonitrile | 1.157 | -0.007 |
C3H3N3 | 1,3,5-Triazine | 1.338 | -0.007 |
C2H8N2 | Ethylenediamine | 1.469 | -0.007 |
CN- | cyanide anion | 1.177 | -0.006 |
NH2CN | cyanamide | 1.347 | -0.006 |
C3H4N2 | 1H-Pyrazole | 1.360 | -0.006 |
C2H5N | Aziridine | 1.475 | -0.005 |
HNCNH | diiminomethane | 1.224 | -0.005 |
C6H5NO2 | Nitrobenzene | 1.486 | -0.005 |
BrCN | Cyanogen bromide | 1.158 | -0.005 |
NH2CN | cyanamide | 1.159 | -0.005 |
HCONHCH3 | N-methylformamide | 1.459 | -0.004 |
C2H2N2O | Furazan | 1.303 | -0.003 |
HNCO | Isocyanic acid | 1.214 | -0.003 |
C3H3NO | Oxazole | 1.292 | -0.003 |
C2H5CN | ethyl cyanide | 1.153 | -0.003 |
C2N2 | Cyanogen | 1.154 | -0.001 |
CH3NO | nitrosomethane | 1.482 | -0.000 |
CH3CH(NH2)COOH | Alanine | 1.471 | 0.000 |
C4H5N | Pyrrole | 1.370 | 0.001 |
N(CH3)3 | Trimethylamine | 1.451 | 0.001 |
C4H4N2 | 1,3-Diazine | 1.328 | 0.005 |
NH2CONH2 | Urea | 1.378 | 0.007 |
CHONH2 | formamide | 1.350 | 0.007 |
CH3NO2 | Methane, nitro- | 1.489 | 0.010 |
C3H7N | Cyclopropylamine | 1.428 | 0.014 |
ZnCN | Zinc monocyanide | 1.142 | 0.015 |
CH3SO2NH2 | methanesulfonamide | 1.207 | 0.477 |