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Average Bond Length Differences by Model Chemistry

Calculated at CCSD=FULL/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.987 -0.091 1 2
C2H2O2 Ethanedial rCH 1.132   1.098 -0.034 1 3
HNO3 Nitric acid rNO 1.406   1.378 -0.028 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.509 -0.026 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.508 -0.022 1 2
GeH germylidene rGeH 1.588   1.567 -0.021 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.454 -0.021 1 2
F2 Fluorine diatomic rFF 1.412   1.391 -0.021 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.741 -0.018 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.590 -0.017 1 2
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.337 -0.016 1 2
CH2NH Methanimine rCH 1.103   1.087 -0.016 1 3
HF+ hydrogen fluoride cation rHF 1.014   0.999 -0.015 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.624 -0.015 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.581 -0.015 1 2
OCSe Carbonyl selenide rC=O 1.159   1.144 -0.015 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.760 -0.014 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.739 -0.014 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.911 -0.014 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.077 -0.013 1 3
GeF Germanium monofluoride rFGe 1.745   1.732 -0.013 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.436 -0.013 1 2
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.961 -0.013 1 2
B2H6 Diborane rBH 1.320   1.308 -0.012 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.459 -0.012 1 2
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.922 -0.012 1 2
CH Methylidyne rCH 1.120   1.109 -0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.265 -0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.197 -0.011 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.666 -0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.450 -0.010 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.147 -0.010 1 2
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.404 -0.010 1 2
BrO Bromine monoxide rOBr 1.718   1.708 -0.010 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.156 -0.010 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.515 -0.010 1 3
GeO Germanium monoxide rOGe 1.625   1.615 -0.010 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.688 -0.010 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
LiNH2 lithium amide rLiN 1.736 ±0.003 1.727 -0.009 1 2
CH2CO Ketene rCH 1.083   1.073 -0.009 1 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.722 -0.009 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.686 -0.009 1 3
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.245 -0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.156 -0.007 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.078 -0.007 1 2
CH3CH2SH ethanethiol rCH 1.095   1.088 -0.007 1 4
CH2CO Ketene rC=O 1.162   1.155 -0.007 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.109 -0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.083 -0.006 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.006 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.547 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
C3H4 cyclopropene rCH 1.088   1.083 -0.005 1 6
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.165 -0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.077 -0.005 1 4
CH3CH2SH ethanethiol rCH 1.090   1.085 -0.005 2 7
N2 Nitrogen diatomic rN#N 1.098   1.093 -0.005 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.072 -0.004 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.124 -0.004 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.511 -0.004 1 3
CH3CH2SH ethanethiol rCH 1.092   1.088 -0.004 1 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.254 -0.004 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.705 -0.004 1 3
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
PN Phosphorus mononitride rP#N 1.491   1.488 -0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.765 -0.002 1 4
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.002 1 3
CH3CCH propyne rCH 1.060   1.058 -0.002 3 4
OH Hydroxyl radical rOH 0.970   0.968 -0.002 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.327 -0.002 1 3
H2O Water rOH 0.958 ±0.000 0.956 -0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.001 1 4
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.274 -0.001 1 2
NaLi lithium sodium rLiNa 2.889   2.888 -0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
SF Monosulfur monofluoride rSF 1.599   1.599 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.021 0.000 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.855 0.000 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 0.000 1 3
PH phosphorus monohydride rPH 1.422   1.423 0.000 1 2
Br2 Bromine diatomic rBrBr 2.281   2.282 0.001 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.425 0.001 1 2
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.086 0.002 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.566 0.003 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.513 0.003 1 2
PF2 Phosphorus difluoride rPF 1.579   1.582 0.003 1 2
SSO Disulfur monoxide rS=O 1.456   1.460 0.003 1 2
SiH2F2 difluorosilane rSiH 1.462   1.465 0.004 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.933 0.004 1 2
SO Sulfur monoxide rS=O 1.481   1.485 0.004 1 2
SSO Disulfur monoxide rS=S 1.884   1.889 0.005 2 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.141 0.005 1 2
C3O2 Carbon suboxide rC=O 1.146   1.151 0.005 2 4
SiH3F monofluorosilane rSiF 1.595   1.600 0.006 1 2
MgH magnesium monohydride rMgH 1.730   1.736 0.006 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.103 0.007 1 2
S2 Sulfur diatomic rS=S 1.889   1.897 0.008 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.303 0.009 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.901 0.009 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.600 0.009 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.664 0.010 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.071 0.010 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.061 0.011 1 2
PS phosphorus sulfide rP=S 1.900   1.911 0.011 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.002 0.014 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.082 0.015 1 2
C3O2 Carbon suboxide rC=C 1.251   1.270 0.019 1 2
127 molecules.