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Average Bond Length Differences by Model Chemistry

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

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.037 -0.040 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 0.973 0.000 1 2
CH3CH2CHO Propanal rCH 1.103   1.103 0.000 1 6
CH2NH Methanimine rCH 1.103   1.105 0.002 1 3
B2H6 Diborane rBH 1.200   1.202 0.002 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.295 0.003 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.478 0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
CH3CH2CHO Propanal rCH 1.115   1.120 0.005 3 10
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.540 0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.924 0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
CH2CO Ketene rCH 1.083   1.090 0.008 1 4
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.099 0.008 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.099 0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.480 0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.457 0.009 1 2
B2H6 Diborane rBH 1.320   1.329 0.009 1 3
CH3CH2SH ethanethiol rCH 1.095   1.105 0.010 1 4
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.164 0.010 1 2
SiH3F monofluorosilane rSiH 1.476   1.488 0.011 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.426 0.012 1 2
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.097 0.012 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.537 0.012 1 3
SiH3Cl chlorosilane rSiH 1.475   1.487 0.012 1 3
CH3CH2CHO Propanal rCC 1.523   1.535 0.012 1 2
OCSe Carbonyl selenide rC=O 1.159   1.171 0.012 1 2
CH3CH2SH ethanethiol rCH 1.092   1.105 0.013 1 5
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
CH3CH2SH ethanethiol rCH 1.090   1.103 0.013 2 7
O2 Oxygen diatomic rO=O 1.208   1.220 0.013 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.357 0.013 2 3
H2Se Hydrogen selenide rSeH 1.460   1.473 0.013 1 2
HNO3 Nitric acid rNO 1.406   1.420 0.014 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.129 0.014 1 2
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
GeH germylidene rGeH 1.588   1.604 0.016 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.093 0.016 1 3
C3H4 cyclopropene rCH 1.072   1.088 0.016 2 4
CH3CCH propyne rCH 1.060   1.076 0.016 3 4
CH2CO Ketene rC=O 1.162   1.178 0.016 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.016 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.017 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.332 0.017 1 2
SiH2F2 difluorosilane rSiH 1.462   1.479 0.017 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.101 0.017 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.292 0.018 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.019 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.534 0.019 1 3
H2 Hydrogen diatomic rHH 0.741   0.761 0.020 1 2
CH Methylidyne rCH 1.120   1.140 0.020 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.274 0.021 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.246 0.021 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.775 0.022 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.947 0.022 1 4
N2 Nitrogen diatomic rN#N 1.098   1.121 0.023 1 2
PH phosphorus monohydride rPH 1.422   1.446 0.023 1 2
SiH Silylidyne rSiH 1.520   1.543 0.023 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.352 0.023 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.733 0.024 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.719 0.024 1 3
MgH magnesium monohydride rMgH 1.730   1.754 0.025 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.800 0.025 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.960 0.026 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.377 0.026 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.794 0.027 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.622 0.027 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.581 0.028 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.706 0.029 1 2
H2CS Thioformaldehyde rC=S 1.611   1.640 0.030 1 2
CF Fluoromethylidyne rCF 1.276   1.306 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.177 0.031 2 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.766 0.035 1 2
F2 Fluorine diatomic rFF 1.412   1.447 0.035 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.772 0.036 1 2
PN Phosphorus mononitride rP#N 1.491   1.528 0.037 1 2
GeO Germanium monoxide rOGe 1.625   1.662 0.038 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.677 0.038 1 2
GeF Germanium monofluoride rFGe 1.745   1.784 0.039 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.646 0.039 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.798 0.040 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.605 0.041 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.208 0.042 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.638 0.042 1 2
PS phosphorus sulfide rP=S 1.900   1.942 0.042 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
C3O2 Carbon suboxide rC=C 1.251   1.295 0.044 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.201 0.044 1 2
As4 Arsenic tetramer rAsAs 2.435   2.482 0.047 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.746 0.049 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.704 0.049 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.979 0.050 1 2
BrO Bromine monoxide rOBr 1.718   1.768 0.050 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.563 0.054 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.106 0.055 1 2
S2 Sulfur diatomic rS=S 1.889   1.945 0.056 1 2
SO Sulfur monoxide rS=O 1.481   1.538 0.057 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.078 0.058 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.224 0.060 1 2
SiH3F monofluorosilane rSiF 1.595   1.655 0.061 1 2
SF Monosulfur monofluoride rSF 1.599   1.662 0.062 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.918 0.063 1 2
SSO Disulfur monoxide rS=O 1.456   1.520 0.064 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.418 0.065 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.655 0.065 1 2
SSO Disulfur monoxide rS=S 1.884   1.950 0.066 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.237 0.067 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.204 0.068 1 2
PF2 Phosphorus difluoride rPF 1.579   1.647 0.068 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.599 0.069 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.131 0.070 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.137 0.070 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
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
127 molecules.