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Average Bond Length Differences by Model Chemistry

Calculated at B3PW91/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.997 -0.081 1 2
F2 Fluorine diatomic rFF 1.412   1.391 -0.021 1 2
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.093 -0.012 1 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
HNO3 Nitric acid rNO 1.406   1.398 -0.008 1 2
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
O2 Oxygen diatomic rO=O 1.208   1.202 -0.006 1 2
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.969 -0.004 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.752 -0.001 1 2
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
HF+ hydrogen fluoride cation rHF 1.014   1.014 -0.001 1 2
CH3CH2OH Ethanol rCH 1.098   1.098 0.000 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.001 1 2
CN Cyano radical rC#N 1.172   1.173 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
OCSe Carbonyl selenide rC=O 1.159   1.160 0.001 1 2
CH3CCH propyne rCH 1.096   1.099 0.003 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.256 0.003 1 2
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.003 1 2
CH2CO Ketene rCH 1.083   1.086 0.003 1 4
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.479 0.004 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.095 0.004 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.539 0.004 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.349 0.004 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.095 0.005 2 5
C3H8 Propane rCH 1.096   1.101 0.005 1 4
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.005 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
N2 Nitrogen diatomic rN#N 1.098   1.103 0.006 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.097 0.006 2 5
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.097 0.006 1 2
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.701 0.006 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.105 0.006 2 6
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.006 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.092 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
OH Hydroxyl radical rOH 0.970   0.977 0.007 1 2
C2H2 Acetylene rCH 1.063   1.071 0.008 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.090 0.008 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.211 0.008 2 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.100 0.008 3 6
CH3CHO Acetaldehyde rCH 1.086   1.095 0.009 2 5
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
PN Phosphorus mononitride rP#N 1.491   1.500 0.009 1 2
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.302 0.010 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.746 0.010 1 2
CF Fluoromethylidyne rCF 1.276   1.286 0.010 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.606 0.010 1 2
CH3CH2OH Ethanol rCH 1.088   1.098 0.010 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.011 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.564 0.011 1 2
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.100 0.011 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.088 0.011 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.096 0.011 2 4
As4 Arsenic tetramer rAsAs 2.435   2.446 0.011 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.088 0.011 2 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.936 0.011 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.013 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.947 0.013 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.428 0.014 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.781 0.014 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.661 0.014 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.098 0.014 1 2
H2Se Hydrogen selenide rSeH 1.460   1.474 0.014 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.609 0.014 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.366 0.015 1 4
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.463 0.015 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.359 0.015 2 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.344 0.015 1 3
SiH3Cl chlorosilane rSiH 1.475   1.490 0.015 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.495 0.015 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.182 0.016 1 2
GeO Germanium monoxide rOGe 1.625   1.641 0.016 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.715 0.017 1 3
CH Methylidyne rCH 1.120   1.137 0.017 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.292 0.018 1 2
H2 Hydrogen diatomic rHH 0.741   0.759 0.018 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.529 0.018 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.543 0.018 1 3
CH3CH2OH Ethanol rCH 1.086   1.104 0.018 2 8
C3O2 Carbon suboxide rC=O 1.146   1.165 0.019 2 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.627 0.020 1 2
GeH germylidene rGeH 1.588   1.608 0.020 1 2
MgH magnesium monohydride rMgH 1.730   1.750 0.020 1 2
PH phosphorus monohydride rPH 1.422   1.443 0.020 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.177 0.020 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.660 0.021 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.536 0.021 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.336 0.021 1 2
SiH2F2 difluorosilane rSiH 1.462   1.483 0.021 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.289 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
BrO Bromine monoxide rOBr 1.718   1.742 0.024 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.784 0.025 1 2
SiH Silylidyne rSiH 1.520   1.546 0.026 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.957 0.027 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.049 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
Br2 Bromine diatomic rBrBr 2.281   2.311 0.030 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.167 0.031 1 2
S2 Sulfur diatomic rS=S 1.889   1.922 0.033 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.543 0.034 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.808 0.034 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.205 0.034 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.768 0.037 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.929 0.038 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.026 0.038 1 2
SSO Disulfur monoxide rS=S 1.884   1.922 0.038 2 3
GeF Germanium monofluoride rFGe 1.745   1.784 0.039 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.616 0.039 1 5
SO Sulfur monoxide rS=O 1.481   1.521 0.040 1 2
NaLi lithium sodium rLiNa 2.889   2.929 0.040 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.206 0.042 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.094 0.043 1 2
SSO Disulfur monoxide rS=O 1.456   1.499 0.043 1 2
SF Monosulfur monofluoride rSF 1.599   1.643 0.043 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.139 0.044 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.700 0.045 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.902 0.047 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.578 0.048 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.112 0.050 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.584 0.050 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.698 0.052 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.404 0.052 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.121 0.054 1 2
SiH3F monofluorosilane rSiF 1.595   1.651 0.056 1 2
PF2 Phosphorus difluoride rPF 1.579   1.639 0.060 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.605 0.060 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.652 0.062 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
AlBr Aluminum monobromide rAlBr 2.295   2.360 0.065 1 2
161 molecules.