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Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.012 -0.066 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.520 -0.014 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.463 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.004 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.282 -0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.968 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.005 1 3
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
GeH germylidene rGeH 1.588   1.583 -0.005 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
CH2CO Ketene rCH 1.083   1.079 -0.004 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.004 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.445 -0.003 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
H2Se Hydrogen selenide rSeH 1.460   1.458 -0.002 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.596 0.000 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.525 0.000 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.344 0.000 2 3
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
OCSe Carbonyl selenide rC=O 1.159   1.161 0.002 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.777 0.002 1 2
CH Methylidyne rCH 1.120   1.122 0.002 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.255 0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.479 0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.003 1 3
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
HNO3 Nitric acid rNO 1.406   1.410 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.319 0.004 1 2
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.519 0.004 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.005 1 2
OH- hydroxide anion rOH 0.964   0.969 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.939 0.005 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.764 0.005 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.006 1 2
F2 Fluorine diatomic rFF 1.412   1.418 0.006 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.737 0.006 1 2
CF Fluoromethylidyne rCF 1.276   1.282 0.006 1 2
CH2CO Ketene rC=O 1.162   1.168 0.006 2 3
GeF Germanium monofluoride rFGe 1.745   1.752 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
As4 Arsenic tetramer rAsAs 2.435   2.442 0.007 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.164 0.007 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.359 0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.007 1 2
O2 Oxygen diatomic rO=O 1.208   1.214 0.007 1 2
PH phosphorus monohydride rPH 1.422   1.429 0.007 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.647 0.007 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.007 1 3
BrO Bromine monoxide rOBr 1.718   1.726 0.008 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.337 0.009 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.275 0.009 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.704 0.009 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.124 0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
SiH2F2 difluorosilane rSiH 1.462   1.471 0.009 1 4
SiH Silylidyne rSiH 1.520   1.529 0.009 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.360 0.009 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.617 0.010 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.778 0.011 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.541 0.011 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.564 0.011 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.709 0.011 1 3
H2CS Thioformaldehyde rC=S 1.611   1.624 0.013 1 2
GeO Germanium monoxide rOGe 1.625   1.638 0.013 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.178 0.014 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.181 0.015 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.692 0.016 1 2
MgH magnesium monohydride rMgH 1.730   1.746 0.016 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.611 0.016 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.752 0.016 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.017 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.562 0.017 1 4
SiH3F monofluorosilane rSiF 1.595   1.613 0.018 1 2
PN Phosphorus mononitride rP#N 1.491   1.509 0.018 1 2
PF2 Phosphorus difluoride rPF 1.579   1.597 0.018 1 2
SF Monosulfur monofluoride rSF 1.599   1.618 0.018 1 2
Br2 Bromine diatomic rBrBr 2.281   2.302 0.021 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.072 0.021 1 2
C3O2 Carbon suboxide rC=O 1.146   1.168 0.022 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.531 0.022 1 2
SO Sulfur monoxide rS=O 1.481   1.503 0.022 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.612 0.022 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.159 0.023 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.026 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.590 0.026 1 2
SSO Disulfur monoxide rS=O 1.456   1.483 0.027 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.088 0.027 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.956 0.027 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.048 0.027 1 2
S2 Sulfur diatomic rS=S 1.889   1.917 0.027 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.198 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.097 0.030 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.019 0.031 1 2
SSO Disulfur monoxide rS=S 1.884   1.917 0.032 2 3
NaLi lithium sodium rLiNa 2.889   2.951 0.062 1 2
123 molecules.