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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)=FULL/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.034 -0.044 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.568 -0.027 1 2
C2H2O2 Ethanedial rCH 1.132   1.115 -0.017 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.009 -0.005 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.972 -0.001 1 2
CH3CH2CHO Propanal rCH 1.103   1.102 -0.001 1 6
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.477 0.002 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.538 0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.119 0.004 3 10
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.103 0.007 1 5
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
B2H6 Diborane rBH 1.320   1.327 0.007 1 3
CH2CO Ketene rCH 1.083   1.090 0.007 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.478 0.007 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.456 0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.098 0.007 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.099 0.008 1 2
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.533 0.008 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.029 0.008 1 2
CH3CH2SH ethanethiol rCH 1.095   1.104 0.009 1 4
SiH3Cl chlorosilane rSiH 1.475   1.484 0.009 1 3
OH Hydroxyl radical rOH 0.970   0.979 0.009 1 2
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.163 0.009 1 2
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.425 0.010 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.096 0.011 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.093 0.011 1 4
CH3CH2CHO Propanal rCC 1.523   1.534 0.011 1 2
OCSe Carbonyl selenide rC=O 1.159   1.170 0.011 1 2
GeH germylidene rGeH 1.588   1.600 0.012 1 2
H2Se Hydrogen selenide rSeH 1.460   1.472 0.012 1 2
CH3CH2SH ethanethiol rCH 1.092   1.104 0.012 1 5
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
CH3CH2SH ethanethiol rCH 1.090   1.102 0.012 2 7
O2 Oxygen diatomic rO=O 1.208   1.220 0.012 1 2
HNO3 Nitric acid rNO 1.406   1.419 0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.129 0.013 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.184 0.013 1 2
SiH2F2 difluorosilane rSiH 1.462   1.475 0.014 1 4
CH3CHO Acetaldehyde rCH 1.086   1.100 0.014 2 5
CH4 Methane rCH 1.087 ±0.001 1.102 0.015 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.092 0.015 1 3
C3H4 cyclopropene rCH 1.072   1.087 0.015 2 4
CH3CCH propyne rCH 1.060   1.075 0.015 3 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.098 0.015 1 3
CH2CO Ketene rC=O 1.162   1.177 0.015 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.330 0.015 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.530 0.016 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.100 0.016 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.291 0.017 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.754 0.018 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.018 1 2
MgH magnesium monohydride rMgH 1.730   1.748 0.019 1 2
SiH Silylidyne rSiH 1.520   1.539 0.019 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.772 0.019 1 2
CH Methylidyne rCH 1.120   1.139 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.761 0.020 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.273 0.020 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.245 0.020 1 2
PH phosphorus monohydride rPH 1.422   1.444 0.021 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.730 0.021 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.796 0.021 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.716 0.021 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.351 0.022 1 3
N2 Nitrogen diatomic rN#N 1.098   1.120 0.022 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.375 0.025 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.793 0.026 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.590 0.026 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.579 0.026 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.704 0.028 1 2
H2CS Thioformaldehyde rC=S 1.611   1.639 0.028 1 2
CF Fluoromethylidyne rCF 1.276   1.304 0.028 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.764 0.033 1 2
F2 Fluorine diatomic rFF 1.412   1.447 0.035 1 2
PN Phosphorus mononitride rP#N 1.491   1.526 0.035 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.675 0.036 1 2
GeF Germanium monofluoride rFGe 1.745   1.782 0.036 1 2
GeO Germanium monoxide rOGe 1.625   1.662 0.037 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.796 0.037 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.644 0.037 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.635 0.039 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.307 0.040 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.207 0.041 1 2
C3O2 Carbon suboxide rC=C 1.251   1.294 0.043 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.200 0.043 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.744 0.046 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.701 0.047 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.976 0.047 1 2
BrO Bromine monoxide rOBr 1.718   1.765 0.047 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.474 0.050 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.102 0.051 1 2
NaLi lithium sodium rLiNa 2.889   2.941 0.052 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.563 0.053 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.148 0.053 1 2
SO Sulfur monoxide rS=O 1.481   1.536 0.055 1 2
S2 Sulfur diatomic rS=S 1.889   1.944 0.055 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.220 0.056 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.913 0.058 1 2
SiH3F monofluorosilane rSiF 1.595   1.653 0.059 1 2
SF Monosulfur monofluoride rSF 1.599   1.659 0.059 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.413 0.060 1 2
SSO Disulfur monoxide rS=O 1.456   1.518 0.061 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.592 0.062 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.653 0.063 1 2
SSO Disulfur monoxide rS=S 1.884   1.949 0.064 2 3
PF2 Phosphorus difluoride rPF 1.579   1.644 0.065 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.127 0.066 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.134 0.067 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.204 0.068 1 2
Br2 Bromine diatomic rBrBr 2.281   2.351 0.070 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.063 0.075 1 2
126 molecules.