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Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)=FULL/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.961 -0.118 1 2
CaO Calcium monoxide rOCa 1.822   1.712 -0.110 1 2
NaLi lithium sodium rLiNa 2.889   2.808 -0.081 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.501 -0.034 1 2
GeH germylidene rGeH 1.588   1.556 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.827 -0.028 1 2
AlC Aluminum carbide rC=Al 1.955   1.929 -0.026 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.488 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.754 -0.021 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.456 -0.019 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.506 -0.019 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.498 -0.017 1 3
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.580 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.015 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.762 -0.012 1 2
SiH3Cl chlorosilane rSiH 1.475   1.463 -0.012 1 3
B2H6 Diborane rBH 1.320   1.308 -0.012 1 3
SiH3F monofluorosilane rSiH 1.476   1.464 -0.012 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.724 -0.012 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.468 -0.011 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.584 -0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
C2H2O2 Ethanedial rCC 1.526   1.515 -0.011 1 2
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
GeF Germanium monofluoride rFGe 1.745   1.735 -0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.450 -0.010 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.010 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.343 -0.009 1 2
SiH Silylidyne rSiH 1.520   1.511 -0.009 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.009 1 2
LiOH lithium hydroxide rLiO 1.582   1.573 -0.009 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.081 -0.009 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.722 -0.009 1 2
C2H Ethynyl radical rC#C 1.217   1.208 -0.009 1 2
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
SiH+ silicon monohydride cation rSiH 1.504   1.496 -0.008 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.149 -0.008 1 2
CH2CO Ketene rCH 1.083   1.075 -0.008 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.441 -0.007 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.919 -0.007 1 2
CH3CH2SH ethanethiol rCH 1.095   1.088 -0.007 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.918 -0.007 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.084 -0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.007 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.454 -0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.416 -0.006 1 2
SiH2F2 difluorosilane rSiH 1.462   1.456 -0.005 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.660 -0.005 1 2
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.005 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.078 -0.004 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.732 -0.004 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.930 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.092   1.088 -0.004 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.004 1 2
CF Fluoromethylidyne rCF 1.276   1.272 -0.004 1 2
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
CH3CH2SH ethanethiol rCH 1.090   1.086 -0.004 2 7
LiO lithium oxide rLiO 1.688   1.685 -0.003 1 2
BH Boron monohydride rBH 1.232   1.229 -0.003 1 2
CH Methylidyne rCH 1.120   1.117 -0.003 1 2
N3 azide radical rNN 1.181   1.178 -0.003 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.751 -0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.340 -0.002 1 2
Br2 Bromine diatomic rBrBr 2.281   2.279 -0.002 1 2
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.162 -0.002 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.562 -0.002 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.638 -0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
MgH magnesium monohydride rMgH 1.730   1.728 -0.002 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.169 -0.002 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.696 -0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.915 -0.002 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.076 -0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.707 -0.002 1 3
H2O Water rOH 0.958 ±0.000 0.956 -0.001 1 2
NO+ nitric oxide cation rN=O 1.066   1.064 -0.001 1 2
OH- hydroxide anion rOH 0.964   0.963 -0.001 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.758 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.606 -0.001 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.653 -0.001 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.153 -0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.001 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.080 -0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 -0.001 1 2
O2 Oxygen diatomic rO=O 1.208   1.207 -0.001 1 2
F2 Fluorine diatomic rFF 1.412   1.411 0.000 1 2
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
SiH3F monofluorosilane rSiF 1.595   1.594 0.000 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.530 0.000 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
GeO Germanium monoxide rOGe 1.625   1.625 0.000 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 0.000 1 3
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
HO2 Hydroperoxy radical rOO 1.331   1.331 0.000 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.767 0.000 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.021 0.001 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.001 1 2
SiF silicon monofluoride rSiF 1.604   1.605 0.001 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.167 0.001 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.647 0.001 1 2
N2 Nitrogen diatomic rN#N 1.098   1.099 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
HS- mercapto anion rSH 1.343   1.345 0.001 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.330 0.002 1 3
FO Oxygen monofluoride rFO 1.354   1.356 0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.130 0.002 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.086 0.002 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.014 0.002 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.654 0.002 1 2
C2 Carbon diatomic rC=C 1.243   1.245 0.002 1 2
BrO Bromine monoxide rOBr 1.718   1.720 0.003 1 2
BN boron nitride rB=N 1.325   1.328 0.003 1 2
BO boron monoxide rB=O 1.205   1.207 0.003 1 2
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
PS phosphorus sulfide rP=S 1.900   1.903 0.003 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.614 0.004 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.140 0.004 1 2
SF Monosulfur monofluoride rSF 1.599   1.604 0.004 1 2
PF2 Phosphorus difluoride rPF 1.579   1.583 0.004 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.595 0.004 1 2
PN Phosphorus mononitride rP#N 1.491   1.496 0.005 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.503 0.006 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.551 0.006 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.006 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.068 0.007 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.517 0.007 1 2
SO Sulfur monoxide rS=O 1.481   1.490 0.008 1 2
PO Phosphorus monoxide rP=O 1.476   1.485 0.009 1 2
SSO Disulfur monoxide rS=O 1.456   1.466 0.010 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.939 0.010 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.078 0.011 1 2
S2 Sulfur diatomic rS=S 1.889   1.901 0.011 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.000 0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.898 0.014 2 3
C3O2 Carbon suboxide rC=O 1.146   1.161 0.015 2 4
C2H Ethynyl radical rCH 1.047   1.062 0.016 1 3
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.023 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.744 0.030 1 3
160 molecules.