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Average Bond Length Differences by Model Chemistry

Calculated at BLYP/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.024 -0.053 1 2
C2H2O2 Ethanedial rCH 1.132   1.121 -0.011 1 3
NaLi lithium sodium rLiNa 2.889   2.883 -0.006 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.099 -0.006 1 7
NO- nitric oxide anion rN=O 1.258 ±0.010 1.253 -0.005 1 2
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
C8H8 cubane rCH 1.097   1.101 0.004 1 9
CH2NH Methanimine rCH 1.103   1.109 0.006 1 3
CH3CH2OH Ethanol rCH 1.098   1.104 0.006 1 6
CH3CH2CHO Propanal rCH 1.105   1.111 0.006 2 8
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.026 0.008 2 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.983 0.009 1 2
CH3CCH propyne rCH 1.096   1.106 0.010 1 5
CH2CO Ketene rCH 1.083   1.093 0.010 1 4
B2H6 Diborane rBH 1.320   1.330 0.010 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.101 0.010 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.526 0.011 5 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.482 0.011 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.102 0.011 2 5
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
CH3CH2CHO Propanal rCH 1.115   1.126 0.011 3 10
C3H8 Propane rCH 1.096   1.108 0.012 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.102 0.012 2 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.607 0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.110 0.012 2 6
C4H8O2 Ethyl acetate rCC 1.508   1.520 0.012 1 2
C2H2 Acetylene rCH 1.063   1.075 0.012 1 3
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.103 0.012 1 2
CH3CHO Acetaldehyde rCH 1.114   1.126 0.012 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.098 0.013 1 2
C2H2O2 Ethanedial rCC 1.526   1.539 0.013 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
CH3CCH propyne rCH 1.060   1.074 0.014 3 4
CH2CHF Ethene, fluoro- rCH 1.082   1.096 0.014 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.267 0.014 1 2
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
CN Cyano radical rC#N 1.172   1.187 0.015 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.107 0.015 3 6
C3H4 cyclopropene rCH 1.088   1.103 0.015 1 6
CH3CHO Acetaldehyde rCH 1.086   1.102 0.016 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.240 0.016 1 2
OH- hydroxide anion rOH 0.964   0.980 0.016 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.752 0.016 1 2
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.017 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.093 0.017 1 3
C2H2 Acetylene rC#C 1.203   1.219 0.017 1 2
H2O Water rOH 0.958 ±0.000 0.975 0.017 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.171 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.132 0.017 1 2
C3H4 cyclopropene rCH 1.072   1.089 0.017 2 4
CH3CH2OH Ethanol rCH 1.088   1.105 0.017 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.103 0.018 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.095 0.018 2 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.018 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.107 0.018 1 4
OCSe Carbonyl selenide rC=O 1.159   1.177 0.018 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.033 0.018 1 2
N2 Nitrogen diatomic rN#N 1.098   1.117 0.019 1 2
CH2CO Ketene rC=O 1.162   1.181 0.019 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.936 0.020 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.105 0.021 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.500 0.021 1 2
OH Hydroxyl radical rOH 0.970   0.990 0.021 1 2
SiH3Cl chlorosilane rSiH 1.475   1.496 0.021 1 3
SiH3F monofluorosilane rSiH 1.476   1.497 0.021 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.496 0.021 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.433 0.022 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.225 0.022 2 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.558 0.023 1 2
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
H2 Hydrogen diatomic rHH 0.741   0.766 0.024 1 2
CH3CH2OH Ethanol rCH 1.086   1.110 0.024 2 8
F2 Fluorine diatomic rFF 1.412   1.437 0.025 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.779 0.026 1 2
O2 Oxygen diatomic rO=O 1.208   1.234 0.026 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.318 0.026 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.736 0.027 1 3
CH Methylidyne rCH 1.120   1.147 0.027 1 2
H2CS Thioformaldehyde rC=S 1.611   1.638 0.027 1 2
SiH2F2 difluorosilane rSiH 1.462   1.489 0.028 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.372 0.028 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.374 0.029 2 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.724 0.029 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.554 0.029 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.583 0.030 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.444 0.030 1 2
PN Phosphorus mononitride rP#N 1.491   1.521 0.030 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.305 0.030 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.708 0.031 1 2
H2Se Hydrogen selenide rSeH 1.460   1.492 0.032 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.299 0.032 1 2
CF Fluoromethylidyne rCF 1.276   1.308 0.032 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.053 0.032 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.481 0.033 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.681 0.034 1 2
PH phosphorus monohydride rPH 1.422   1.456 0.034 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.598 0.034 1 2
MgH magnesium monohydride rMgH 1.730   1.764 0.034 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.550 0.035 1 3
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
AsH3 Arsine rAsH 1.511 ±0.000 1.548 0.037 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.352 0.037 1 2
SiH Silylidyne rSiH 1.520   1.557 0.037 1 2
C3O2 Carbon suboxide rC=C 1.251   1.288 0.037 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.209 0.039 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.367 0.039 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.391 0.040 1 4
GeH germylidene rGeH 1.588   1.629 0.041 1 2
GeO Germanium monoxide rOGe 1.625   1.672 0.047 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.644 0.048 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.816 0.049 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.978 0.053 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.984 0.054 1 2
PS phosphorus sulfide rP=S 1.900   1.955 0.055 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.565 0.055 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.480 0.056 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.993 0.059 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.666 0.059 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.699 0.060 1 2
BrO Bromine monoxide rOBr 1.718   1.779 0.061 1 2
HNO3 Nitric acid rNO 1.406   1.472 0.066 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.644 0.067 1 5
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.842 0.067 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.234 0.068 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.799 0.068 1 2
As4 Arsenic tetramer rAsAs 2.435   2.503 0.068 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.766 0.068 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.923 0.068 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.723 0.068 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.828 0.069 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.122 0.072 1 2
GeF Germanium monofluoride rFGe 1.745   1.817 0.072 1 2
SO Sulfur monoxide rS=O 1.481   1.553 0.072 1 2
S2 Sulfur diatomic rS=S 1.889   1.962 0.073 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.230 0.073 1 2
SSO Disulfur monoxide rS=O 1.456   1.533 0.077 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.173 0.077 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.526 0.078 5 6
SiH3F monofluorosilane rSiF 1.595   1.673 0.078 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.613 0.079 1 2
SF Monosulfur monofluoride rSF 1.599   1.679 0.080 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.145 0.083 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.247 0.084 1 2
SSO Disulfur monoxide rS=S 1.884   1.969 0.085 2 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.221 0.085 1 2
Br2 Bromine diatomic rBrBr 2.281   2.368 0.087 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.677 0.087 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.156 0.089 1 2
PF2 Phosphorus difluoride rPF 1.579   1.669 0.090 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.982 0.091 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.079 0.091 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.448 0.096 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.744 0.098 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.393 0.099 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.647 0.102 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.635 0.105 1 2
161 molecules.