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Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP=FULLultrafine/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.995 -0.083 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.528 -0.048 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.513 -0.047 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.444 -0.028 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.534 -0.027 1 5
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.492 -0.022 3 9
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.092 -0.019 3 4
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.496 -0.017 9 10
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.497 -0.016 1 8
C4H4N2 1,3-Diazine rC:N 1.350   1.334 -0.016 3 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.536 -0.015 9 12
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.503 -0.015 3 7
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.492 -0.014 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.968 -0.012 6 8
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.422 -0.010 4 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.520 -0.010 1 2
C5H9N Pentanenitrile rCC 1.478   1.469 -0.009 4 6
C3H6O Propylene oxide rCC 1.513   1.504 -0.009 2 6
C5H12O Butane, 1-methoxy- rCO 1.415   1.406 -0.009 3 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.555 -0.009 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.079 -0.008 1 7
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.437 -0.008 7 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
C5H8 Cyclopentene rCC 1.518   1.512 -0.006 2 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.524 -0.006 1 3
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.503 -0.005 2 6
C3H7SH 1-Propanethiol rCC 1.529   1.524 -0.005 7 10
C4H4N2 1,3-Diazine rCH 1.082   1.077 -0.005 2 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.083 -0.004 11 12
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.540 -0.004 3 4
CH3OCHO methyl formate rCH 1.101   1.097 -0.004 3 8
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.003 1 3
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.750 -0.003 1 2
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
CH2NN diazomethane rC=N 1.300   1.298 -0.002 1 2
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
C6H5OH phenol rC:C 1.398   1.396 -0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.707 -0.002 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
NH2F monofluoroamine rNF 1.433   1.432 -0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.017 -0.001 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.525 0.000 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 0.000 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 0.000 1 11
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 0.000 1 2
C3H8 Propane rCH 1.096   1.096 0.000 1 4
C4H4N2 1,3-Diazine rCH 1.079   1.079 0.000 3 9
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.086 0.001 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.423 0.001 5 14
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.254 0.001 1 2
NH2BHNH2 diaminoborane rNH 1.005 ±0.005 1.006 0.001 3 5
As4 Arsenic tetramer rAsAs 2.435   2.436 0.001 1 2
C3H4O Methylketene rCH 1.083   1.084 0.001 2 5
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.418 0.002 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.975 0.002 1 2
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
C4H6O Cyclobutanone rCC 1.556   1.558 0.002 3 5
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
C5H10 2-Pentene, (Z)- rCH 1.092   1.094 0.002 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.434 0.002 8 10
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.003 1 2
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.173 0.003 1 2
HO2 Hydroperoxy radical rOO 1.331   1.333 0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
CH3ONO Methyl nitrite rCO 1.437   1.440 0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
CH2NN diazomethane rCH 1.075   1.078 0.003 1 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
CH3ONO Methyl nitrite rNO 1.398   1.402 0.004 2 6
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
CH3OCHO methyl formate rCO 1.437   1.441 0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.095 0.004 1 3
SiH3F monofluorosilane rSiH 1.476   1.480 0.004 1 3
NH2BHNH2 diaminoborane rBH 1.193 ±0.001 1.197 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.392 0.005 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.521 0.005 4 5
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
CH Methylidyne rCH 1.120   1.126 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
HNO3 Nitric acid rNO 1.406   1.412 0.006 1 2
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.742 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.007 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.094 0.008 3 5
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
H2CS Thioformaldehyde rC=S 1.611   1.619 0.008 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.092 0.008 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.275 0.008 1 2
C6H5OH phenol rCO 1.364   1.372 0.008 1 7
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.008 1 3
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
C4H8O2 Ethyl acetate rCO 1.345   1.354 0.009 2 3
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
CH3OCHO methyl formate rCO 1.334   1.343 0.009 2 3
H2O Water rOH 0.958 ±0.000 0.967 0.009 1 2
C3H4O Methylketene rCH 1.083   1.092 0.009 3 6
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
CCl2O Phosgene rC=O 1.177   1.186 0.009 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.561 0.010 3 6
OH Hydroxyl radical rOH 0.970   0.980 0.010 1 2
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.361 0.010 1 4
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.527 0.011 10 13
C4H4N2 1,3-Diazine rC:N 1.328   1.339 0.011 2 6
C5H10 2-Pentene, (Z)- rCC 1.490   1.501 0.011 8 14
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.687 0.011 1 2
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.214 0.011 2 4
HO2 Hydroperoxy radical rOH 0.971   0.982 0.011 1 3
CN Cyano radical rC#N 1.172   1.183 0.011 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.364 0.012 1 2
C4H6O Cyclobutanone rCC 1.527   1.539 0.012 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.487 0.012 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.547 0.012 1 2
CH2NN diazomethane rN=N 1.139   1.151 0.012 2 3
SiH2F2 difluorosilane rSiH 1.462   1.474 0.012 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.012 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.667 0.013 1 2
CH2CO Ketene rC=O 1.162   1.175 0.013 2 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.780 0.013 1 4
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.286 0.014 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.932 0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.030 0.016 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.198 0.016 6 7
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.613 0.017 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.018 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.467 0.018 1 2
GeF Germanium monofluoride rFGe 1.745   1.764 0.019 1 2
O2 Oxygen diatomic rO=O 1.208   1.226 0.019 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.528 0.019 2 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.750 0.019 1 2
CCl2O Phosgene rCCl 1.737   1.756 0.020 2 3
OH- hydroxide anion rOH 0.964   0.984 0.020 1 2
NaLi lithium sodium rLiNa 2.889   2.909 0.020 1 2
PN Phosphorus mononitride rP#N 1.491   1.511 0.020 1 2
PS phosphorus sulfide rP=S 1.900   1.921 0.021 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.403 0.021 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.667 0.021 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.951 0.021 1 2
MgH magnesium monohydride rMgH 1.730   1.751 0.022 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.507 0.023 4 11
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.376 0.023 5 10
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.538 0.023 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.533 0.023 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.614 0.024 1 2
GeH germylidene rGeH 1.588   1.612 0.024 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.722 0.024 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.192 0.026 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.785 0.026 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.537 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
PF2 Phosphorus difluoride rPF 1.579   1.607 0.028 1 2
SF Monosulfur monofluoride rSF 1.599   1.627 0.028 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.028 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.096 0.029 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.625 0.030 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.084 0.030 1 2
PO Phosphorus monoxide rP=O 1.476   1.508 0.032 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.453 0.032 1 2
Br2 Bromine diatomic rBrBr 2.281   2.314 0.033 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.673 0.034 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.055 0.035 1 2
BrO Bromine monoxide rOBr 1.718   1.753 0.036 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.199 0.036 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
GeO Germanium monoxide rOGe 1.625   1.661 0.036 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.174 0.038 1 2
PO- phosphorus monoxide anion rOP 1.540   1.579 0.039 1 2
SSO Disulfur monoxide rS=O 1.456   1.497 0.041 1 2
SO Sulfur monoxide rS=O 1.481   1.522 0.041 1 2
SSO Disulfur monoxide rS=S 1.884   1.926 0.042 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.588 0.043 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.293 0.050 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
CaO Calcium monoxide rOCa 1.822   2.048 0.226 1 2
226 molecules.