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 | |||
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 1.717 | -0.361 | 1 | 2 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | ±0.005 | 1.670 | -0.185 | 1 | 2 |
PS | phosphorus sulfide | rP=S | 1.900 | 1.738 | -0.162 | 1 | 2 | |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.177 | -0.154 | 1 | 2 | |
HF+ | hydrogen fluoride cation | rHF | 1.014 | 0.863 | -0.151 | 1 | 2 | |
SiS | silicon monosulfide | rSiS | 1.929 | ±0.000 | 1.794 | -0.135 | 1 | 2 |
LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.036 | -0.134 | 1 | 2 |
I2 | Iodine diatomic | rII | 2.665 | 2.538 | -0.127 | 1 | 2 | |
CI4 | tetraiodomethane | rCI | 2.157 | ±0.010 | 2.038 | -0.119 | 1 | 2 |
BF | Boron monofluoride | rBF | 1.267 | ±0.000 | 1.152 | -0.114 | 1 | 2 |
PN | Phosphorus mononitride | rP#N | 1.491 | 1.382 | -0.109 | 1 | 2 | |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.184 | -0.097 | 1 | 2 | |
AlF | Aluminum monofluoride | rAlF | 1.654 | ±0.000 | 1.558 | -0.096 | 1 | 2 |
GeCl | Germanium monochloride | rClGe | 2.164 | ±0.000 | 2.072 | -0.092 | 1 | 2 |
HF | Hydrogen fluoride | rHF | 0.917 | ±0.000 | 0.826 | -0.090 | 1 | 2 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.657 | -0.088 | 1 | 2 | |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.523 | -0.088 | 1 | 2 | |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | ±0.006 | 1.689 | -0.088 | 1 | 4 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | ±0.000 | 1.982 | -0.079 | 1 | 2 |
HNO3 | Nitric acid | rNO | 1.406 | 1.332 | -0.074 | 1 | 2 | |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | ±0.003 | 1.573 | -0.073 | 1 | 2 |
BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.064 | -0.072 | 1 | 2 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.530 | -0.070 | 1 | 2 | |
PH | phosphorus monohydride | rPH | 1.422 | 1.353 | -0.069 | 1 | 2 | |
SiH | Silylidyne | rSiH | 1.520 | 1.453 | -0.067 | 1 | 2 | |
HSiCl | Chlorosilylene | rSiH | 1.525 | ±0.005 | 1.459 | -0.066 | 1 | 3 |
GeH | germylidene | rGeH | 1.588 | 1.523 | -0.065 | 1 | 2 | |
ICN | Cyanogen iodide | rCI | 1.992 | ±0.000 | 1.927 | -0.065 | 1 | 2 |
LiI | Lithium Iodide | rLiI | 2.392 | ±0.000 | 2.328 | -0.064 | 1 | 2 |
SSO | Disulfur monoxide | rS=S | 1.884 | 1.825 | -0.059 | 2 | 3 | |
CH3CSNH2 | Ethanethioamide | rC=S | 1.647 | ±0.002 | 1.589 | -0.058 | 1 | 2 |
NH | Imidogen | rNH | 1.036 | 0.987 | -0.049 | 1 | 2 | |
HCCl | Chloromethylene | rCCl | 1.696 | ±0.003 | 1.647 | -0.049 | 1 | 2 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.530 | -0.049 | 1 | 2 | |
HSiCl | Chlorosilylene | rSiCl | 2.067 | ±0.003 | 2.021 | -0.046 | 1 | 2 |
CH3NH2 | methyl amine | rCN | 1.471 | ±0.003 | 1.432 | -0.039 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | rS=O | 1.431 | ±0.004 | 1.400 | -0.031 | 1 | 2 |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.905 | -0.029 | 1 | 2 |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.549 | -0.028 | 1 | 5 | |
SO | Sulfur monoxide | rS=O | 1.481 | 1.455 | -0.026 | 1 | 2 | |
CH2Cl2 | Methylene chloride | rCCl | 1.767 | ±0.002 | 1.741 | -0.026 | 1 | 4 |
CBr4 | Carbon tetrabromide | rCBr | 1.942 | ±0.002 | 1.919 | -0.023 | 1 | 2 |
CH2Br2 | dibromomethane | rCBr | 1.925 | ±0.002 | 1.902 | -0.023 | 1 | 4 |
C2H2O2 | Ethanedial | rCC | 1.526 | 1.503 | -0.023 | 1 | 2 | |
C2H2O2 | Ethanedial | rCH | 1.132 | 1.112 | -0.020 | 1 | 3 | |
C4H8O2 | Ethyl acetate | rCC | 1.508 | 1.489 | -0.019 | 1 | 2 | |
SiH2Cl2 | dichlorosilane | rSiH | 1.480 | ±0.015 | 1.461 | -0.019 | 1 | 2 |
SiH3F | monofluorosilane | rSiH | 1.476 | 1.458 | -0.018 | 1 | 3 | |
CH3NH2 | methyl amine | rNH | 1.018 | ±0.001 | 1.000 | -0.018 | 2 | 6 |
CF | Fluoromethylidyne | rCF | 1.276 | 1.259 | -0.017 | 1 | 2 | |
C3H8O2 | 1,3-Propanediol | rOH | 0.980 | 0.964 | -0.016 | 6 | 8 | |
GeH3F | monofluorogermane | rGeF | 1.731 | ±0.000 | 1.716 | -0.015 | 1 | 2 |
CHONH2 | formamide | rNH | 1.001 | 0.986 | -0.015 | 3 | 6 | |
CH | Methylidyne | rCH | 1.120 | 1.105 | -0.015 | 1 | 2 | |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.461 | -0.014 | 1 | 3 | |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 0.961 | -0.012 | 1 | 2 |
C10H8 | Azulene | rC:C | 1.398 | 1.386 | -0.012 | 1 | 3 | |
SiH2F2 | difluorosilane | rSiH | 1.462 | 1.450 | -0.011 | 1 | 4 | |
CHONH2 | formamide | rNH | 1.001 | 0.990 | -0.011 | 3 | 5 | |
C8H8 | cubane | rCH | 1.097 | 1.086 | -0.011 | 1 | 9 | |
HCCl | Chloromethylene | rCH | 1.119 | ±0.036 | 1.110 | -0.008 | 1 | 3 |
NH2SH | Thiohydroxylamine | rSH | 1.344 | ±0.029 | 1.338 | -0.006 | 2 | 3 |
C4H8O2 | Ethyl acetate | rCC | 1.515 | 1.509 | -0.006 | 5 | 6 | |
BO | boron monoxide | rB=O | 1.205 | 1.199 | -0.005 | 1 | 2 | |
NH4+ | ammonium cation | rHN | 1.029 | ±0.000 | 1.025 | -0.003 | 1 | 2 |
GeBr4 | Germanium tetrabromide | rGeBr | 2.272 | ±0.001 | 2.270 | -0.002 | 1 | 2 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.623 | -0.002 | 1 | 2 | |
N3 | azide radical | rNN | 1.181 | 1.180 | -0.001 | 1 | 2 | |
CH3CCH | propyne | rCH | 1.060 | 1.060 | 0.000 | 3 | 4 | |
C3H6 | Cyclopropane | rCC | 1.501 | 1.501 | 0.000 | 1 | 2 | |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | ±0.003 | 1.546 | 0.001 | 1 | 4 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.535 | 0.001 | 1 | 2 | |
C10H8 | Azulene | rC:C | 1.484 | 1.485 | 0.001 | 7 | 8 | |
ICN | Cyanogen iodide | rC#N | 1.160 | ±0.000 | 1.162 | 0.002 | 2 | 3 |
CH2NH | Methanimine | rCH | 1.103 | 1.108 | 0.005 | 1 | 3 | |
C10H8 | Azulene | rC:C | 1.377 | 1.382 | 0.005 | 5 | 7 | |
C10H8 | Azulene | rC:C | 1.405 | ±0.001 | 1.411 | 0.006 | 2 | 9 |
CH3OCH3 | Dimethyl ether | rCO | 1.411 | ±0.001 | 1.417 | 0.006 | 1 | 2 |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.421 | 0.006 | 1 | 2 |
C10H8 | Azulene | rC:C | 1.414 | 1.422 | 0.008 | 7 | 9 | |
C10H8 | Azulene | rCH | 1.080 | 1.088 | 0.008 | 9 | 17 | |
HCl | Hydrogen chloride | rHCl | 1.275 | ±0.000 | 1.284 | 0.009 | 1 | 2 |
C3F6 | hexafluoropropene | rCF | 1.329 | ±0.003 | 1.338 | 0.009 | 1 | 4 |
C4H8O2 | Ethyl acetate | rCH | 1.105 | 1.117 | 0.012 | 1 | 7 | |
F2 | Fluorine diatomic | rFF | 1.412 | 1.427 | 0.015 | 1 | 2 | |
BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.777 | 0.018 | 1 | 2 |
CH3OCH3 | Dimethyl ether | rCH | 1.099 | ±0.001 | 1.118 | 0.019 | 2 | 6 |
CH2CHF | Ethene, fluoro- | rCH | 1.077 | 1.096 | 0.019 | 2 | 5 | |
C3H6 | Cyclopropane | rCH | 1.083 | 1.104 | 0.021 | 1 | 4 | |
CH2F2 | Methane, difluoro- | rCF | 1.351 | ±0.001 | 1.372 | 0.022 | 1 | 4 |
SiF2 | Silicon difluoride | rFSi | 1.590 | ±0.000 | 1.612 | 0.022 | 1 | 2 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.072 | 0.022 | 1 | 2 | |
C5H6 | Propellane | rCC | 1.525 | ±0.002 | 1.547 | 0.022 | 1 | 2 |
C4H8O2 | Ethyl acetate | rCO | 1.345 | 1.367 | 0.022 | 2 | 3 | |
CH2CHF | Ethene, fluoro- | rCH | 1.082 | 1.105 | 0.023 | 1 | 4 | |
C10H8 | Azulene | rCH | 1.084 | 1.109 | 0.025 | 4 | 14 | |
CH4 | Methane | rCH | 1.087 | ±0.001 | 1.112 | 0.025 | 1 | 2 |
CH3CCH | propyne | rCH | 1.096 | 1.121 | 0.025 | 1 | 5 | |
GeH3F | monofluorogermane | rGeH | 1.515 | ±0.000 | 1.540 | 0.025 | 1 | 3 |
C2H5I | Ethyl iodide | rHC | 1.093 | 1.119 | 0.026 | 2 | 6 | |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.621 | 0.027 | 1 | 2 | |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.110 | 0.028 | 1 | 3 |
C10H8 | Azulene | rCH | 1.083 | 1.110 | 0.028 | 5 | 15 | |
CH2Cl2 | Methylene chloride | rCH | 1.085 | ±0.002 | 1.113 | 0.028 | 1 | 2 |
C5H6 | Propellane | rCC | 1.596 | ±0.005 | 1.624 | 0.028 | 2 | 5 |
SiH2Cl2 | dichlorosilane | rSiCl | 2.033 | ±0.003 | 2.061 | 0.028 | 1 | 4 |
LiNH2 | lithium amide | rLiN | 1.736 | ±0.003 | 1.765 | 0.029 | 1 | 2 |
C10H8 | Azulene | rCH | 1.081 | 1.111 | 0.029 | 1 | 11 | |
C4H8O2 | Ethyl acetate | rC=O | 1.203 | 1.233 | 0.030 | 2 | 4 | |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.351 | 0.031 | 1 | 2 |
CH3NH2 | methyl amine | rCH | 1.093 | ±0.000 | 1.126 | 0.033 | 1 | 3 |
CH3OCH3 | Dimethyl ether | rCH | 1.085 | ±0.001 | 1.118 | 0.033 | 2 | 4 |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.733 | 0.036 | 1 | 3 |
C3H5 | Allyl radical | rCH | 1.069 | 1.105 | 0.036 | 1 | 2 | |
C3F6 | hexafluoropropene | rC=C | 1.329 | ±0.003 | 1.367 | 0.038 | 1 | 2 |
CHF3 | Methane, trifluoro- | rCH | 1.091 | ±0.014 | 1.130 | 0.039 | 1 | 2 |
CHF3 | Methane, trifluoro- | rCF | 1.328 | ±0.003 | 1.368 | 0.039 | 1 | 3 |
HO2 | Hydroperoxy radical | rOH | 0.971 | 1.010 | 0.039 | 1 | 3 | |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.061 | 0.040 | 1 | 2 |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.355 | 0.041 | 1 | 2 | |
CH2I2 | Diiodomethane | rCH | 1.066 | ±0.015 | 1.108 | 0.042 | 1 | 4 |
CH2F2 | Methane, difluoro- | rCH | 1.084 | ±0.003 | 1.127 | 0.043 | 1 | 2 |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.617 | 0.053 | 1 | 2 |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.502 | 0.054 | 1 | 2 | |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.509 | 0.061 | 5 | 6 | |
SiO | Silicon monoxide | rSiO | 1.510 | ±0.000 | 1.571 | 0.062 | 1 | 2 |
ClO | Monochlorine monoxide | rClO | 1.596 | ±0.001 | 1.659 | 0.063 | 1 | 2 |
IO | Iodine monoxide | rIO | 1.868 | ±0.004 | 1.931 | 0.063 | 1 | 2 |
SSO | Disulfur monoxide | rS=O | 1.456 | 1.550 | 0.094 | 1 | 2 | |
BrO | Bromine monoxide | rOBr | 1.718 | 1.821 | 0.103 | 1 | 2 |