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Average Bond Length Differences by Model Chemistry

Calculated at TPSSh/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.979 -0.098 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.246 -0.055 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.086 -0.019 1 7
CaO Calcium monoxide rOCa 1.822   1.804 -0.018 1 2
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
B2H6 Diborane rBH 1.200   1.186 -0.014 1 5
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
HeH+ Helium hydride cation rHHe 0.790   0.777 -0.013 1 2
F2 Fluorine diatomic rFF 1.412   1.400 -0.012 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.585 -0.011 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.726 -0.010 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.470 -0.010 1 2
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.313 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
LiOH lithium hydroxide rLiO 1.582   1.574 -0.008 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.245 -0.007 1 2
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.587 -0.007 1 2
CN Cyano radical rC#N 1.172   1.166 -0.006 1 2
NO+ nitric oxide cation rN=O 1.066   1.060 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
HS+ sulfur monohydride cation rSH 1.374   1.370 -0.005 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.005 1 3
C2H2 Acetylene rC#C 1.203   1.198 -0.005 1 2
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.149 -0.004 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.969 -0.004 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.004 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.749 -0.004 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.531 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
N3 azide radical rNN 1.181   1.177 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH2CO Ketene rCH 1.083   1.079 -0.004 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.471 -0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.094 -0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
PN Phosphorus mononitride rP#N 1.491   1.488 -0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.156 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.522 -0.003 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.649 -0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.089 -0.002 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.002 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.513 -0.002 5 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.222 -0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.506 -0.002 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.013 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.563 -0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.292 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.480 0.000 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.128 0.000 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.553 0.000 1 2
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
O2 Oxygen diatomic rO=O 1.208   1.208 0.000 1 2
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
SiH3F monofluorosilane rSiH 1.476   1.477 0.001 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.498 0.001 1 2
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
BO boron monoxide rB=O 1.205   1.206 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.413 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.697 0.002 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.347 0.003 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
PS phosphorus sulfide rP=S 1.900   1.903 0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.003 1 2
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.611 0.004 1 2
GeO Germanium monoxide rOGe 1.625   1.629 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.427 0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.208 0.005 2 4
SO+ sulfur monoxide cation rO=S 1.424   1.429 0.005 1 2
CF Fluoromethylidyne rCF 1.276   1.281 0.005 1 2
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.703 0.005 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.162 0.005 1 2
HS- mercapto anion rSH 1.343   1.349 0.005 1 2
CH Methylidyne rCH 1.120   1.125 0.005 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.645 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.351 0.006 2 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
H2Se Hydrogen selenide rSeH 1.460   1.466 0.006 1 2
OH- hydroxide anion rOH 0.964   0.971 0.007 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.467 0.007 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.007 1 2
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.421 0.007 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.007 1 2
OH Hydroxyl radical rOH 0.970   0.977 0.007 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.469 0.007 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.766 0.007 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.173 0.007 1 2
BrO Bromine monoxide rOBr 1.718   1.725 0.008 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.512 0.008 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.517 0.008 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.456 0.008 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.020 0.008 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.863 0.008 1 2
PO Phosphorus monoxide rP=O 1.476   1.484 0.008 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.179 0.009 1 2
SiH2F2 difluorosilane rSiH 1.462   1.470 0.009 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.938 0.009 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.430 0.009 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.520 0.009 1 2
GeH germylidene rGeH 1.588   1.598 0.010 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.325 0.010 1 2
CH3CH2OH Ethanol rCH 1.086   1.097 0.011 2 8
SF Monosulfur monofluoride rSF 1.599   1.611 0.012 1 2
S2 Sulfur diatomic rS=S 1.889   1.901 0.012 1 2
HNO3 Nitric acid rNO 1.406   1.418 0.012 1 2
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.779 0.012 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.938 0.013 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.787 0.013 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.149 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.364 0.013 1 4
SSO Disulfur monoxide rS=O 1.456   1.469 0.013 1 2
GeF Germanium monofluoride rFGe 1.745   1.758 0.013 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.590 0.013 1 5
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.744 0.013 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.608 0.013 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.342 0.013 1 3
SO Sulfur monoxide rS=O 1.481   1.495 0.014 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.642 0.014 1 2
MgH magnesium monohydride rMgH 1.730   1.743 0.014 1 2
SSO Disulfur monoxide rS=S 1.884   1.899 0.015 2 3
SiF silicon monofluoride rSiF 1.604   1.620 0.015 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.530 0.015 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.626 0.015 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.950 0.016 1 2
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.908 0.016 1 2
PF2 Phosphorus difluoride rPF 1.579   1.596 0.017 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.682 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.672 0.018 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.080 0.018 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.553 0.019 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.020 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.184 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.117 0.022 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.089 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.669 0.023 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.084 0.025 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.570 0.025 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.380 0.027 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.323 0.028 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.569 0.039 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.128 0.047 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.761 0.047 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.513 0.065 5 6
NaLi lithium sodium rLiNa 2.889   2.956 0.067 1 2
191 molecules.