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 | ||||||||||||||||||||||||||||||||||||||||
-0.050 | 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 | CHSNH2 | thioformamide | -0.014 |
Most positive difference | CH3SO2NH2 | methanesulfonamide | 0.482 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CHSNH2 | thioformamide | 1.358 | -0.014 |
C2H3NO | Nitrosoethylene | 1.439 | -0.012 |
HCONHCH3 | N-methylformamide | 1.366 | -0.009 |
CH3NH2 | methyl amine | 1.471 | -0.009 |
CH3CSNH2 | Ethanethioamide | 1.356 | -0.008 |
HCONHCH3 | N-methylformamide | 1.459 | -0.006 |
CH2NH | Methanimine | 1.273 | 0.001 |
CH2NOH | formaldoxime | 1.276 | 0.001 |
CH3NO | nitrosomethane | 1.482 | 0.003 |
CH3NO2 | Methane, nitro- | 1.489 | 0.004 |
HCNO | fulminic acid | 1.168 | 0.004 |
C4H5N | Pyrrole | 1.370 | 0.004 |
HNCS | Isothiocyanic acid | 1.207 | 0.004 |
HNCNH | diiminomethane | 1.224 | 0.007 |
CH(CN)3 | tricyanomethane | 1.158 | 0.008 |
HCN | Hydrogen cyanide | 1.156 | 0.008 |
C2H2N2O | Furazan | 1.303 | 0.009 |
CH3CN | Acetonitrile | 1.157 | 0.010 |
CN | Cyano radical | 1.172 | 0.011 |
BrCN | Cyanogen bromide | 1.158 | 0.013 |
C2H5CN | ethyl cyanide | 1.153 | 0.014 |
C2N2 | Cyanogen | 1.154 | 0.017 |
ZnCN | Zinc monocyanide | 1.142 | 0.031 |
CH3SO2NH2 | methanesulfonamide | 1.207 | 0.482 |