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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths | |
| Species | Name | Bond type | Bond Length (Å) | |||||
|---|---|---|---|---|---|---|---|---|
| Experimental | unc. | Calculated | Difference | atom1 | atom2 | |||
| HNO3 | Nitric acid | rNO | 1.406 | 1.334 | -0.072 | 1 | 2 | |
| F2 | Fluorine diatomic | rFF | 1.412 | 1.345 | -0.067 | 1 | 2 | |
| SeO2 | Selenium dioxide | rSeO | 1.607 | ±0.001 | 1.565 | -0.042 | 1 | 2 |
| C2H2O2 | Ethanedial | rCH | 1.132 | 1.091 | -0.041 | 1 | 3 | |
| NaF | sodium fluoride | rNaF | 1.926 | ±0.000 | 1.885 | -0.041 | 1 | 2 |
| O2 | Oxygen diatomic | rO=O | 1.208 | 1.168 | -0.040 | 1 | 2 | |
| PN | Phosphorus mononitride | rP#N | 1.491 | 1.455 | -0.036 | 1 | 2 | |
| H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.286 | -0.034 | 1 | 2 |
| OCSe | Carbonyl selenide | rC=O | 1.159 | 1.126 | -0.033 | 1 | 2 | |
| SO+ | sulfur monoxide cation | rO=S | 1.424 | 1.392 | -0.032 | 1 | 2 | |
| SeO | Selenium monoxide | rSeO | 1.639 | ±0.001 | 1.608 | -0.031 | 1 | 2 |
| LiOH | lithium hydroxide | rOH | 0.969 | 0.938 | -0.031 | 1 | 3 | |
| FO | Oxygen monofluoride | rFO | 1.354 | 1.326 | -0.028 | 1 | 2 | |
| NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.127 | -0.027 | 1 | 2 |
| ArH+ | Argon hydride cation | rArH | 1.292 | ±0.000 | 1.266 | -0.026 | 1 | 2 |
| NO+ | nitric oxide cation | rN=O | 1.066 | 1.041 | -0.025 | 1 | 2 | |
| C2H2+ | acetylene cation | rC=C | 1.253 | ±0.001 | 1.229 | -0.024 | 1 | 2 |
| HeH+ | Helium hydride cation | rHHe | 0.790 | 0.767 | -0.023 | 1 | 2 | |
| SiO | Silicon monoxide | rSiO | 1.510 | ±0.000 | 1.487 | -0.023 | 1 | 2 |
| N3 | azide radical | rNN | 1.181 | 1.159 | -0.022 | 1 | 2 | |
| HO2 | Hydroperoxy radical | rOO | 1.331 | 1.309 | -0.022 | 1 | 2 | |
| HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.294 | -0.021 | 1 | 2 | |
| SSO | Disulfur monoxide | rS=O | 1.456 | 1.436 | -0.020 | 1 | 2 | |
| PO | Phosphorus monoxide | rP=O | 1.476 | 1.456 | -0.020 | 1 | 2 | |
| SiH2Cl2 | dichlorosilane | rSiH | 1.480 | ±0.015 | 1.460 | -0.020 | 1 | 2 |
| CSe | Carbon monoselenide | rC=Se | 1.676 | ±0.000 | 1.657 | -0.020 | 1 | 2 |
| N2 | Nitrogen diatomic | rN#N | 1.098 | 1.078 | -0.019 | 1 | 2 | |
| CH2NH | Methanimine | rCH | 1.103 | 1.084 | -0.019 | 1 | 3 | |
| BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.740 | -0.019 | 1 | 2 |
| CH3CHO | Acetaldehyde | rCH | 1.114 | 1.095 | -0.019 | 1 | 4 | |
| CH3NH2 | methyl amine | rCN | 1.471 | ±0.003 | 1.453 | -0.018 | 1 | 2 |
| SiH+ | silicon monohydride cation | rSiH | 1.504 | 1.486 | -0.018 | 1 | 2 | |
| BO | boron monoxide | rB=O | 1.205 | 1.187 | -0.018 | 1 | 2 | |
| C3H4O | Cyclopropanone | rCC | 1.575 | 1.557 | -0.018 | 3 | 4 | |
| Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.874 | -0.018 | 1 | 2 | |
| CO+ | carbon monoxide cation | rC=O | 1.115 | ±0.000 | 1.098 | -0.017 | 1 | 2 |
| HO2 | Hydroperoxy radical | rOH | 0.971 | 0.953 | -0.017 | 1 | 3 | |
| CHF3 | Methane, trifluoro- | rCH | 1.091 | ±0.014 | 1.074 | -0.017 | 1 | 2 |
| CH3NH2 | methyl amine | rNH | 1.018 | ±0.001 | 1.001 | -0.017 | 2 | 6 |
| SSO | Disulfur monoxide | rS=S | 1.884 | 1.868 | -0.016 | 2 | 3 | |
| CN- | cyanide anion | rC#N | 1.177 | ±0.004 | 1.161 | -0.016 | 1 | 2 |
| ClF | Chlorine monofluoride | rFCl | 1.628 | ±0.000 | 1.613 | -0.016 | 1 | 2 |
| Se2 | Selenium diatomic | rSe=Se | 2.166 | ±0.001 | 2.151 | -0.015 | 1 | 2 |
| NH4+ | ammonium cation | rHN | 1.029 | ±0.000 | 1.013 | -0.015 | 1 | 2 |
| B2H6 | Diborane | rBH | 1.200 | 1.185 | -0.015 | 1 | 5 | |
| NF | nitrogen fluoride | rNF | 1.317 | 1.302 | -0.015 | 1 | 2 | |
| SO | Sulfur monoxide | rS=O | 1.481 | 1.466 | -0.015 | 1 | 2 | |
| CO | Carbon monoxide | rC#O | 1.128 | ±0.000 | 1.114 | -0.014 | 1 | 2 |
| HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.461 | -0.014 | 1 | 2 |
| SF4 | Sulfur tetrafluoride | rSF | 1.646 | ±0.003 | 1.632 | -0.014 | 1 | 2 |
| HNCNH | diiminomethane | rC=N | 1.224 | ±0.001 | 1.210 | -0.014 | 1 | 2 |
| CH2 | Methylene | rCH | 1.085 | 1.071 | -0.014 | 1 | 2 | |
| H2CS | Thioformaldehyde | rC=S | 1.611 | 1.597 | -0.013 | 1 | 2 | |
| CH3CH(CH3)CH3 | Isobutane | rCH | 1.100 | 1.087 | -0.013 | 3 | 6 | |
| LiO | lithium oxide | rLiO | 1.688 | 1.676 | -0.013 | 1 | 2 | |
| CH2F2 | Methane, difluoro- | rCF | 1.351 | ±0.001 | 1.338 | -0.013 | 1 | 4 |
| NH | Imidogen | rNH | 1.036 | 1.024 | -0.012 | 1 | 2 | |
| SiS | silicon monosulfide | rSiS | 1.929 | ±0.000 | 1.917 | -0.012 | 1 | 2 |
| AsH | Arsenic monohydride | rAsH | 1.535 | ±0.001 | 1.523 | -0.012 | 1 | 2 |
| HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.436 | -0.012 | 1 | 2 | |
| CH3CCH | propyne | rCH | 1.096 | 1.084 | -0.012 | 1 | 5 | |
| CHF3 | Methane, trifluoro- | rCF | 1.328 | ±0.003 | 1.317 | -0.012 | 1 | 3 |
| CH | Methylidyne | rCH | 1.120 | 1.108 | -0.012 | 1 | 2 | |
| H2 | Hydrogen diatomic | rHH | 0.741 | 0.730 | -0.011 | 1 | 2 | |
| OH | Hydroxyl radical | rOH | 0.970 | 0.959 | -0.011 | 1 | 2 | |
| S2 | Sulfur diatomic | rS=S | 1.889 | 1.878 | -0.011 | 1 | 2 | |
| HS | Mercapto radical | rSH | 1.341 | 1.330 | -0.011 | 1 | 2 | |
| H2O | Water | rOH | 0.958 | ±0.000 | 0.947 | -0.011 | 1 | 2 |
| CH3CHS | Thioacetaldehyde | rCH | 1.098 | 1.088 | -0.010 | 2 | 6 | |
| NO- | nitric oxide anion | rN=O | 1.258 | ±0.010 | 1.248 | -0.010 | 1 | 2 |
| CN | Cyano radical | rC#N | 1.172 | 1.162 | -0.010 | 1 | 2 | |
| CH3CH2SH | ethanethiol | rCH | 1.095 | 1.085 | -0.010 | 1 | 4 | |
| CH2CHF | Ethene, fluoro- | rCH | 1.082 | 1.072 | -0.010 | 1 | 4 | |
| CH3CHS | Thioacetaldehyde | rCH | 1.090 | 1.080 | -0.010 | 2 | 5 | |
| CF | Fluoromethylidyne | rCF | 1.276 | 1.267 | -0.009 | 1 | 2 | |
| PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.568 | -0.009 | 1 | 5 | |
| C2H2O2 | Ethanedial | rCC | 1.526 | 1.517 | -0.009 | 1 | 2 | |
| LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.555 | -0.009 | 1 | 2 |
| C3H8 | Propane | rCH | 1.096 | 1.087 | -0.009 | 1 | 4 | |
| C4H8 | cyclobutane | rCH | 1.093 | 1.085 | -0.008 | 1 | 5 | |
| HCl | Hydrogen chloride | rHCl | 1.275 | ±0.000 | 1.266 | -0.008 | 1 | 2 |
| CH3CH2SH | ethanethiol | rCH | 1.090 | 1.082 | -0.008 | 2 | 7 | |
| CH3CHS | Thioacetaldehyde | rCH | 1.089 | 1.081 | -0.008 | 1 | 4 | |
| CH3CH2SH | ethanethiol | rCH | 1.092 | 1.084 | -0.008 | 1 | 5 | |
| C4H8 | cyclobutane | rCH | 1.091 | 1.084 | -0.007 | 1 | 6 | |
| BH | Boron monohydride | rBH | 1.232 | 1.226 | -0.007 | 1 | 2 | |
| CH2F2 | Methane, difluoro- | rCH | 1.084 | ±0.003 | 1.078 | -0.006 | 1 | 2 |
| AsF | Arsenic monofluoride | rFAs | 1.736 | ±0.001 | 1.730 | -0.006 | 1 | 2 |
| HF | Hydrogen fluoride | rHF | 0.917 | ±0.000 | 0.911 | -0.006 | 1 | 2 |
| SiH3+ | Silyl cation | rSiH | 1.460 | ±0.010 | 1.454 | -0.006 | 1 | 2 |
| SiH3F | monofluorosilane | rSiH | 1.476 | 1.470 | -0.006 | 1 | 3 | |
| CH3CH(CH3)CH3 | Isobutane | rCH | 1.092 | 1.086 | -0.006 | 3 | 9 | |
| AlF | Aluminum monofluoride | rAlF | 1.654 | ±0.000 | 1.649 | -0.006 | 1 | 2 |
| C2H2+ | acetylene cation | rCH | 1.077 | ±0.005 | 1.071 | -0.006 | 1 | 3 |
| CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.077 | -0.006 | 1 | 3 |
| C2H3 | vinyl | rCH | 1.085 | 1.080 | -0.005 | 2 | 4 | |
| SiH | Silylidyne | rSiH | 1.520 | 1.515 | -0.005 | 1 | 2 | |
| B2H6 | Diborane | rBH | 1.320 | 1.315 | -0.005 | 1 | 3 | |
| SiH4 | Silane | rSiH | 1.480 | ±0.000 | 1.475 | -0.004 | 1 | 2 |
| BS | boron sulfide | rBS | 1.609 | 1.605 | -0.004 | 1 | 2 | |
| CH3CHO | Acetaldehyde | rCH | 1.086 | 1.082 | -0.004 | 2 | 5 | |
| H2Se | Hydrogen selenide | rSeH | 1.460 | 1.456 | -0.004 | 1 | 2 | |
| SiC | silicon monocarbide | rCSi | 1.722 | 1.718 | -0.003 | 1 | 2 | |
| C2H6O2S | Dimethyl sulfone | rCS | 1.777 | ±0.006 | 1.774 | -0.003 | 1 | 4 |
| CH2CHF | Ethene, fluoro- | rCH | 1.077 | 1.074 | -0.003 | 2 | 5 | |
| SF | Monosulfur monofluoride | rSF | 1.599 | 1.596 | -0.003 | 1 | 2 | |
| CH4 | Methane | rCH | 1.087 | ±0.001 | 1.084 | -0.003 | 1 | 2 |
| CH3CCH | propyne | rCH | 1.060 | 1.057 | -0.003 | 3 | 4 | |
| AlS | Aluminum sulfide | rAlS | 2.029 | 2.026 | -0.003 | 1 | 2 | |
| CBr4 | Carbon tetrabromide | rCBr | 1.942 | ±0.002 | 1.940 | -0.002 | 1 | 2 |
| MgOH | magnesium hydroxide | rOH | 0.940 | 0.938 | -0.002 | 1 | 3 | |
| CH3NH2 | methyl amine | rCH | 1.093 | ±0.000 | 1.091 | -0.002 | 1 | 3 |
| HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.413 | -0.002 | 1 | 2 |
| C2H | Ethynyl radical | rC#C | 1.217 | 1.215 | -0.002 | 1 | 2 | |
| SF4 | Sulfur tetrafluoride | rSF | 1.545 | ±0.003 | 1.544 | -0.001 | 1 | 4 |
| HS- | mercapto anion | rSH | 1.343 | 1.342 | -0.001 | 1 | 2 | |
| SiH3F | monofluorosilane | rSiF | 1.595 | 1.594 | 0.000 | 1 | 2 | |
| CaO | Calcium monoxide | rOCa | 1.822 | 1.822 | 0.000 | 1 | 2 | |
| SiF | silicon monofluoride | rSiF | 1.604 | 1.605 | 0.000 | 1 | 2 | |
| PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.535 | 0.001 | 1 | 2 | |
| Cl2 | Chlorine diatomic | rClCl | 1.988 | 1.989 | 0.001 | 1 | 2 | |
| Br2 | Bromine diatomic | rBrBr | 2.281 | 2.282 | 0.001 | 1 | 2 | |
| AsH3 | Arsine | rAsH | 1.511 | ±0.000 | 1.512 | 0.001 | 1 | 2 |
| MgOH | magnesium hydroxide | rMgO | 1.767 | 1.769 | 0.002 | 1 | 2 | |
| C2 | Carbon diatomic | rC=C | 1.243 | 1.245 | 0.002 | 1 | 2 | |
| BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.139 | 0.003 | 1 | 2 |
| BeF | Beryllium monofluoride | rBeF | 1.361 | 1.364 | 0.003 | 1 | 2 | |
| CH2Br2 | dibromomethane | rCBr | 1.925 | ±0.002 | 1.930 | 0.005 | 1 | 4 |
| C2H6O2S | Dimethyl sulfone | rS=O | 1.431 | ±0.004 | 1.437 | 0.006 | 1 | 2 |
| C10H8 | naphthalene | rC:C | 1.410 | 1.416 | 0.006 | 2 | 3 | |
| B2 | Boron diatomic | rBB | 1.590 | 1.597 | 0.007 | 1 | 2 | |
| C3H5 | Allyl radical | rCH | 1.069 | 1.078 | 0.009 | 1 | 2 | |
| LiOH | lithium hydroxide | rLiO | 1.582 | 1.592 | 0.010 | 1 | 2 | |
| C2H | Ethynyl radical | rCH | 1.047 | 1.058 | 0.011 | 1 | 3 | |
| CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.947 | 0.013 | 1 | 2 |
| SiH2Cl2 | dichlorosilane | rSiCl | 2.033 | ±0.003 | 2.050 | 0.017 | 1 | 4 |
| MgH | magnesium monohydride | rMgH | 1.730 | 1.749 | 0.019 | 1 | 2 | |
| BeCl | beryllium monochloride | rBeCl | 1.797 | 1.817 | 0.020 | 1 | 2 | |
| OCSe | Carbonyl selenide | rC=Se | 1.709 | 1.731 | 0.022 | 1 | 3 | |
| ClO | Monochlorine monoxide | rClO | 1.596 | ±0.001 | 1.621 | 0.025 | 1 | 2 |
| SiCl | Clorosilylidyne | rSiCl | 2.061 | ±0.000 | 2.090 | 0.029 | 1 | 2 |
| CCl | carbon monochloride | rCCl | 1.649 | 1.680 | 0.031 | 1 | 2 | |
| NaCl | Sodium Chloride | rNaCl | 2.361 | ±0.000 | 2.397 | 0.036 | 1 | 2 |
| LiH | Lithium Hydride | rLiH | 1.595 | ±0.000 | 1.636 | 0.041 | 1 | 2 |
| AlN | Aluminum nitride | rN#Al | 1.786 | 1.832 | 0.045 | 1 | 2 | |
| NCl | nitrogen monochloride | rNCl | 1.611 | ±0.000 | 1.661 | 0.050 | 1 | 2 |
| LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.220 | 0.050 | 1 | 2 |
| LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.071 | 0.051 | 1 | 2 |
| He2+ | helium diatomic cation | rHeHe | 1.081 | ±0.001 | 1.135 | 0.054 | 1 | 2 |
| NS | Mononitrogen monosulfide | rNS | 1.497 | ±0.000 | 1.557 | 0.060 | 1 | 2 |
| PS | phosphorus sulfide | rP=S | 1.900 | 1.960 | 0.060 | 1 | 2 | |
| KH | Potassium hydride | rKH | 2.243 | ±0.001 | 2.312 | 0.070 | 1 | 2 |
| AlO | Aluminum monoxide | rAlO | 1.618 | 1.697 | 0.079 | 1 | 2 | |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.999 | 0.110 | 1 | 2 | |