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Average Bond Length Differences by Model Chemistry

Calculated at B97D3/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.998 -0.080 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.514 -0.017 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.095 -0.016 3 4
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
CH3ONO Methyl nitrite rCH 1.102   1.095 -0.007 1 4
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
C2H3Cl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.510 -0.005 4 5
CH3ONO Methyl nitrite rN=O 1.182   1.177 -0.005 6 7
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH2NN diazomethane rC=N 1.300   1.296 -0.004 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
CH2NH Methanimine rCH 1.103   1.100 -0.003 1 3
F2 Fluorine diatomic rFF 1.412   1.409 -0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.469 -0.002 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.972 -0.002 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.090 -0.001 1 3
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.515 0.000 5 6
CN Cyano radical rC#N 1.172   1.172 0.000 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.480 0.000 1 2
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
CH3ONO Methyl nitrite rCH 1.090   1.090 0.000 1 3
O2+ diatomic oxygen cation rOO 1.116   1.117 0.000 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
HF+ hydrogen fluoride cation rHF 1.014   1.016 0.001 1 2
N2 Nitrogen diatomic rN#N 1.098   1.099 0.001 1 2
CH3OCHO methyl formate rCH 1.101   1.103 0.002 3 8
C2H5F fluoroethane rCH 1.095 ±0.007 1.097 0.002 1 4
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH2NN diazomethane rN=N 1.139   1.141 0.002 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
CH3ONO Methyl nitrite rCO 1.437   1.439 0.002 1 2
C2H2 Acetylene rC#C 1.203   1.205 0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
CH3OCHO methyl formate rCH 1.086   1.089 0.003 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.478 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.095 0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.094 0.004 1 2
CCl2O Phosgene rC=O 1.177   1.181 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
CH3NO nitrosomethane rCH 1.092   1.097 0.005 1 5
OCSe Carbonyl selenide rC=O 1.159   1.164 0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.005 2 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.005 1 3
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
H2CS Thioformaldehyde rC=S 1.611   1.617 0.006 1 2
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.759 0.006 1 2
CHONH2 formamide rNH 1.001   1.007 0.006 3 6
CH2CO Ketene rC=O 1.162   1.168 0.006 2 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.007 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.418 0.007 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.541 0.007 1 2
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C2H2O2 Ethanedial rCC 1.526   1.533 0.007 1 2
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
H2O Water rOH 0.958 ±0.000 0.965 0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.396 0.008 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
O2 Oxygen diatomic rO=O 1.208   1.215 0.008 1 2
CHONH2 formamide rNH 1.001   1.009 0.008 3 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.283 0.009 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.353 0.009 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.212 0.009 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.926 0.009 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.514 0.009 1 2
PN Phosphorus mononitride rP#N 1.491   1.500 0.009 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.010 1 2
OH Hydroxyl radical rOH 0.970   0.980 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
SiH3F monofluorosilane rSiH 1.476   1.487 0.011 1 3
NH2F monofluoroamine rNF 1.433   1.444 0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.288 0.011 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.409 0.011 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
CH Methylidyne rCH 1.120   1.132 0.012 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.012 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.279 0.013 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.013 1 2
PH phosphorus monohydride rPH 1.422   1.436 0.013 1 2
CH3OCHO methyl formate rCO 1.437   1.451 0.014 1 2
H2Se Hydrogen selenide rSeH 1.460   1.474 0.014 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.690 0.014 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.360 0.015 2 3
CH3OCHO methyl formate rCO 1.334   1.349 0.015 2 3
BrO Bromine monoxide rOBr 1.718   1.733 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
LiNH2 lithium amide rLiN 1.736 ±0.003 1.752 0.016 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.541 0.016 1 3
GeO Germanium monoxide rOGe 1.625   1.641 0.016 1 2
SiH2F2 difluorosilane rSiH 1.462   1.480 0.018 1 4
AsH3 Arsine rAsH 1.511 ±0.000 1.530 0.019 1 2
PS phosphorus sulfide rP=S 1.900   1.920 0.020 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.371 0.021 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.531 0.021 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.350 0.022 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.617 0.022 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.662 0.022 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.720 0.022 1 3
PO- phosphorus monoxide anion rOP 1.540   1.563 0.023 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.537 0.023 1 3
SiH Silylidyne rSiH 1.520   1.543 0.023 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.790 0.023 1 4
C3O2 Carbon suboxide rC=O 1.146   1.169 0.023 2 4
PO Phosphorus monoxide rP=O 1.476   1.499 0.023 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.529 0.025 1 2
GeH germylidene rGeH 1.588   1.613 0.025 1 2
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.785 0.026 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.955 0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.816 0.026 1 3
As4 Arsenic tetramer rAsAs 2.435   2.462 0.027 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.953 0.028 1 4
CCl2O Phosgene rCCl 1.737   1.765 0.028 2 3
PF5 Phosphorus pentafluoride rFP 1.577   1.606 0.029 1 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.050 0.029 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.884 0.030 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.594 0.030 1 2
S2 Sulfur diatomic rS=S 1.889   1.919 0.030 1 2
SF Monosulfur monofluoride rSF 1.599   1.630 0.030 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.761 0.030 1 2
SSO Disulfur monoxide rS=O 1.456   1.487 0.031 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.188 0.031 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.966 0.032 1 2
SiH3F monofluorosilane rSiF 1.595   1.626 0.032 1 2
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.087 0.033 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.084 0.034 1 2
SCl sulfur monochloride rSCl 1.975   2.009 0.034 1 2
SSO Disulfur monoxide rS=S 1.884   1.918 0.034 2 3
GeF Germanium monofluoride rFGe 1.745   1.780 0.034 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.200 0.034 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.810 0.035 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.570 0.036 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.206 0.036 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.070 0.037 1 4
PF2 Phosphorus difluoride rPF 1.579   1.616 0.037 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.743 0.037 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.176 0.040 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.631 0.040 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.103 0.041 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.042 1 2
Br2 Bromine diatomic rBrBr 2.281   2.324 0.043 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.208 0.044 1 2
MgH magnesium monohydride rMgH 1.730   1.776 0.046 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.592 0.047 1 4
HNO3 Nitric acid rNO 1.406   1.453 0.047 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.115 0.048 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.722 0.049 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.698 0.052 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.412 0.060 1 2
CH3ONO Methyl nitrite rNO 1.398   1.458 0.060 2 6
C4H8O2 Ethyl acetate rCO 1.448   1.515 0.067 5 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.610 0.080 1 2
NaLi lithium sodium rLiNa 2.889   2.982 0.093 1 2
183 molecules.