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Average Bond Length Differences by Model Chemistry

Calculated at CCD/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.990 -0.088 1 2
CN Cyano radical rC#N 1.172   1.130 -0.042 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
F2 Fluorine diatomic rFF 1.412   1.387 -0.025 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.091 -0.024 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.590 -0.017 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.518 -0.017 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.459 -0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.624 -0.016 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.015 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.739 -0.014 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.146 -0.012 1 2
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
O2 Oxygen diatomic rO=O 1.208   1.196 -0.012 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.747 -0.011 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.585 -0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.666 -0.010 1 2
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
GeO Germanium monoxide rOGe 1.625   1.615 -0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.690 -0.007 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.441 -0.007 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
GeH germylidene rGeH 1.588   1.581 -0.007 1 2
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.919 -0.006 1 4
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
CF Fluoromethylidyne rCF 1.276   1.270 -0.006 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.247 -0.006 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.690 -0.005 1 3
H2Se Hydrogen selenide rSeH 1.460   1.455 -0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
CH2CO Ketene rC=O 1.162   1.157 -0.005 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.770 -0.005 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.930 -0.004 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.410 -0.004 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.162 -0.004 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.507 -0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.254 -0.004 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.154 -0.003 1 2
GeF Germanium monofluoride rFGe 1.745   1.742 -0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.095 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.222 -0.003 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.550 -0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
OH- hydroxide anion rOH 0.964   0.962 -0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.729 -0.002 1 2
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.646 -0.001 1 2
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
OH Hydroxyl radical rOH 0.970   0.969 0.000 1 2
PN Phosphorus mononitride rP#N 1.491   1.491 0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.329 0.001 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.647 0.001 1 2
SiH3F monofluorosilane rSiH 1.476   1.477 0.001 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.426 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
BrO Bromine monoxide rOBr 1.718   1.720 0.003 1 2
SF Monosulfur monofluoride rSF 1.599   1.602 0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
SO Sulfur monoxide rS=O 1.481   1.484 0.003 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.518 0.003 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.548 0.003 1 4
SSO Disulfur monoxide rS=O 1.456   1.460 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.426 0.004 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.514 0.004 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
SiH Silylidyne rSiH 1.520   1.526 0.006 1 2
SSO Disulfur monoxide rS=S 1.884   1.890 0.006 2 3
PF2 Phosphorus difluoride rPF 1.579   1.586 0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.468 0.007 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.937 0.007 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.360 0.008 1 2
C3O2 Carbon suboxide rC=O 1.146   1.154 0.008 2 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.538 0.008 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.173 0.010 1 2
Br2 Bromine diatomic rBrBr 2.281   2.291 0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.900 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.011 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.747 0.011 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.148 0.012 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.904 0.013 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.109 0.013 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.868 0.013 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.610 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.017 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.020 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.008 0.020 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.044 0.024 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.195 0.024 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.091 0.024 1 2
PS phosphorus sulfide rP=S 1.900   1.925 0.025 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.324 0.029 1 2
NaLi lithium sodium rLiNa 2.889   2.952 0.063 1 2
128 molecules.