Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C2H3NO | Nitrosoethylene | -0.012 |
Most positive difference | ZnCN | Zinc monocyanide | 0.027 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C2H3NO | Nitrosoethylene | 1.439 | -0.012 |
CHSNH2 | thioformamide | 1.358 | -0.011 |
CH3NH2 | methyl amine | 1.471 | -0.005 |
CH3CSNH2 | Ethanethioamide | 1.356 | -0.003 |
CH2NH | Methanimine | 1.273 | 0.000 |
HCNO | fulminic acid | 1.168 | 0.001 |
HCN | Hydrogen cyanide | 1.156 | 0.002 |
CH(CN)3 | tricyanomethane | 1.158 | 0.002 |
CN | Cyano radical | 1.172 | 0.002 |
HNCNH | diiminomethane | 1.224 | 0.004 |
CH3CN | Acetonitrile | 1.157 | 0.005 |
C4H5N | Pyrrole | 1.370 | 0.005 |
HNCS | Isothiocyanic acid | 1.207 | 0.005 |
C2H2N2O | Furazan | 1.303 | 0.009 |
BrCN | Cyanogen bromide | 1.158 | 0.009 |
C2H5CN | ethyl cyanide | 1.153 | 0.010 |
CH3NO2 | Methane, nitro- | 1.489 | 0.015 |
ZnCN | Zinc monocyanide | 1.142 | 0.027 |