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Average Bond Length Differences by Model Chemistry

Calculated at CCD/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.015 -0.063 1 2
PS phosphorus sulfide rP=S 1.900   1.854 -0.046 1 2
CN Cyano radical rC#N 1.172   1.144 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.112 -0.020 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.100 -0.016 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.005 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.968 -0.005 1 2
O2 Oxygen diatomic rO=O 1.208   1.205 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
OCSe Carbonyl selenide rC=O 1.159   1.158 -0.001 1 2
CH2NH Methanimine rCH 1.103   1.103 0.000 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.475 0.000 1 2
F2 Fluorine diatomic rFF 1.412   1.412 0.000 1 2
B2H6 Diborane rBH 1.200   1.200 0.000 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.293 0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.001 2 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.536 0.002 1 2
CH3CH2CHO Propanal rCH 1.115   1.117 0.002 3 10
CH3CH2CHO Propanal rCH 1.105   1.107 0.002 2 8
H2CSe Selenoformaldehyde rC=Se 1.753   1.756 0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.117 0.003 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.474 0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.529 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.004 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
CH2CO Ketene rCH 1.083   1.088 0.006 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.096 0.006 1 3
OH Hydroxyl radical rOH 0.970   0.976 0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.455 0.006 1 2
CH2CO Ketene rC=O 1.162   1.168 0.006 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.097 0.006 1 2
B2H6 Diborane rBH 1.320   1.327 0.007 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.533 0.008 1 3
CH3CH2CHO Propanal rCC 1.509   1.517 0.008 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.266 0.008 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.423 0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.532 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.095 0.010 1 2
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
H2Se Hydrogen selenide rSeH 1.460   1.470 0.010 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.706 0.011 1 3
C3H4 cyclopropene rCH 1.088   1.099 0.011 1 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.619 0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
GeH germylidene rGeH 1.588   1.601 0.013 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.237 0.013 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.938 0.013 1 4
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.266 0.014 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.524 0.014 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.661 0.014 1 2
C3H4 cyclopropene rCH 1.072   1.086 0.014 2 4
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
CH3CCH propyne rCH 1.060   1.074 0.014 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.014 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.329 0.014 1 2
N2 Nitrogen diatomic rN#N 1.098   1.112 0.014 1 2
H2CS Thioformaldehyde rC=S 1.611   1.625 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.015 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.568 0.015 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.289 0.015 1 2
SiH2F2 difluorosilane rSiH 1.462   1.477 0.015 1 4
GeO Germanium monoxide rOGe 1.625   1.640 0.015 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.100 0.016 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.950 0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.655 0.016 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.345 0.016 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.532 0.017 1 3
CH Methylidyne rCH 1.120   1.137 0.017 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.727 0.018 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.369 0.018 1 4
C3O2 Carbon suboxide rC=O 1.146   1.165 0.019 2 4
H2 Hydrogen diatomic rHH 0.741   0.760 0.019 1 2
CF Fluoromethylidyne rCF 1.276   1.295 0.019 1 2
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.794 0.019 1 2
SiH Silylidyne rSiH 1.520   1.540 0.020 1 2
PN Phosphorus mononitride rP#N 1.491   1.511 0.020 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.787 0.020 1 4
PH phosphorus monohydride rPH 1.422   1.443 0.020 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.783 0.024 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.190 0.024 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.621 0.026 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.759 0.028 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.726 0.029 1 3
As4 Arsenic tetramer rAsAs 2.435   2.465 0.030 1 2
GeF Germanium monofluoride rFGe 1.745   1.775 0.030 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.960 0.031 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.767 0.031 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.456 0.032 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.629 0.033 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.190 0.033 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.599 0.035 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.546 0.036 1 2
SSO Disulfur monoxide rS=S 1.884   1.922 0.038 2 3
C3O2 Carbon suboxide rC=C 1.251   1.289 0.038 1 2
SO Sulfur monoxide rS=O 1.481   1.520 0.039 1 2
S2 Sulfur diatomic rS=S 1.889   1.930 0.040 1 2
SSO Disulfur monoxide rS=O 1.456   1.497 0.041 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.697 0.043 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.139 0.043 1 2
BrO Bromine monoxide rOBr 1.718   1.761 0.044 1 2
SF Monosulfur monofluoride rSF 1.599   1.649 0.049 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.942 0.051 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.102 0.052 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.075 0.054 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.190 0.054 1 2
SiH3F monofluorosilane rSiF 1.595   1.649 0.054 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.219 0.056 1 2
Br2 Bromine diatomic rBrBr 2.281   2.338 0.057 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.647 0.057 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.912 0.057 1 2
PF2 Phosphorus difluoride rPF 1.579   1.637 0.058 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.049 0.061 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.593 0.063 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.234 0.064 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.125 0.064 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.417 0.064 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.132 0.065 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.371 0.076 1 2
NaLi lithium sodium rLiNa 2.889   2.967 0.078 1 2
132 molecules.