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Average Bond Length Differences by Model Chemistry

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

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaH sodium hydride rNaH 1.887 ±0.000 1.760 -0.127 1 2
Na2 Sodium diatomic rNaNa 3.079   2.961 -0.118 1 2
NaLi lithium sodium rLiNa 2.889   2.808 -0.081 1 2
Li2 Lithium diatomic rLiLi 2.673   2.620 -0.053 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.501 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
GeH germylidene rGeH 1.588   1.556 -0.032 1 2
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
LiOH lithium hydroxide rOH 0.969   0.947 -0.023 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.754 -0.021 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.506 -0.019 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.111 -0.019 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.578 -0.018 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.498 -0.016 1 3
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
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   0.999 -0.015 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.105 -0.014 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.761 -0.013 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
LiNH2 lithium amide rLiN 1.736 ±0.003 1.724 -0.012 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.468 -0.011 1 2
GeF Germanium monofluoride rFGe 1.745   1.734 -0.011 1 2
C2H Ethynyl radical rC#C 1.217   1.205 -0.011 1 2
NH2F monofluoroamine rNF 1.433   1.422 -0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.584 -0.011 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
H2Se Hydrogen selenide rSeH 1.460   1.450 -0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
SiC silicon monocarbide rCSi 1.722   1.712 -0.010 1 2
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.010 1 2
HNO3 Nitric acid rNO 1.406   1.396 -0.010 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.343 -0.010 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.721 -0.009 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.081 -0.009 1 3
LiOH lithium hydroxide rLiO 1.582   1.572 -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
HOBr Hypobromous acid rBrO 1.834   1.825 -0.009 2 3
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.148 -0.009 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.081 -0.009 1 4
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
NaF sodium fluoride rNaF 1.926 ±0.000 1.918 -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
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.918 -0.007 1 4
CH3CH2SH ethanethiol rCH 1.095   1.088 -0.007 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.084 -0.007 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.659 -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
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.072 -0.006 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.148 -0.006 1 2
OCSe Carbonyl selenide rC=O 1.159   1.153 -0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.415 -0.006 1 2
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.456 -0.005 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
N3 azide radical rNN 1.181   1.177 -0.004 1 2
B2 Boron diatomic rBB 1.590   1.586 -0.004 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.930 -0.004 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
LiO lithium oxide rLiO 1.688   1.684 -0.004 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.004 1 2
FO Oxygen monofluoride rFO 1.354   1.350 -0.004 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.603 -0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.078 -0.004 1 4
CH3CH2SH ethanethiol rCH 1.092   1.088 -0.004 1 5
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.749 -0.004 1 2
CH3CH2SH ethanethiol rCH 1.090   1.086 -0.004 2 7
SeO Selenium monoxide rSeO 1.639 ±0.001 1.636 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
BH Boron monohydride rBH 1.232   1.229 -0.003 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.003 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.693 -0.003 1 2
CH Methylidyne rCH 1.120   1.117 -0.003 1 2
GeO Germanium monoxide rOGe 1.625   1.621 -0.003 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.112 -0.003 1 2
HO2 Hydroperoxy radical rOO 1.331   1.328 -0.003 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.706 -0.003 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.561 -0.003 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.161 -0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.340 -0.002 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.693 -0.002 1 3
Br2 Bromine diatomic rBrBr 2.281   2.279 -0.002 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.695 -0.002 1 3
NO+ nitric oxide cation rN=O 1.066   1.063 -0.002 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.915 -0.002 1 2
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
MgH magnesium monohydride rMgH 1.730   1.728 -0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.169 -0.002 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.757 -0.002 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.650 -0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.206 -0.002 1 2
OH- hydroxide anion rOH 0.964   0.962 -0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.915 -0.002 1 2
H2O Water rOH 0.958 ±0.000 0.956 -0.002 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.653 -0.002 1 2
O2+ diatomic oxygen cation rOO 1.116   1.115 -0.001 1 2
CH2CO Ketene rC=O 1.162   1.161 -0.001 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
OH Hydroxyl radical rOH 0.970   0.968 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
BN boron nitride rB=N 1.325   1.324 -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
SiH3F monofluorosilane rSiF 1.595   1.594 -0.001 1 2
F2 Fluorine diatomic rFF 1.412   1.411 -0.001 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.326 0.000 1 2
C2 Carbon diatomic rC=C 1.243   1.242 0.000 1 2
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.530 0.000 1 2
SiF silicon monofluoride rSiF 1.604   1.604 0.000 1 2
BrO Bromine monoxide rOBr 1.718   1.718 0.000 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.012 0.000 1 2
BeO beryllium oxide rBe=O 1.331   1.331 0.000 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.077 0.000 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.767 0.000 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.177 0.000 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.166 0.000 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 0.000 1 3
BF3 Borane, trifluoro- rBF 1.307   1.307 0.000 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.351 0.000 1 4
N2 Nitrogen diatomic rN#N 1.098   1.098 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
HS Mercapto radical rSH 1.341   1.341 0.001 1 2
BO boron monoxide rB=O 1.205   1.205 0.001 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.129 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.021 0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.001 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.554 0.001 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.329 0.001 1 3
CaH Calcium monohydride rCaH 2.003 ±0.000 2.003 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
HS- mercapto anion rSH 1.343   1.344 0.001 1 2
C2H2 Acetylene rC#C 1.203   1.204 0.002 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.086 0.002 1 2
SF Monosulfur monofluoride rSF 1.599   1.602 0.003 1 2
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.679 0.003 1 2
PF2 Phosphorus difluoride rPF 1.579   1.582 0.003 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.003 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.140 0.004 1 2
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.501 0.004 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.633 0.005 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.515 0.005 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.067 0.006 1 2
PO Phosphorus monoxide rP=O 1.476   1.483 0.007 1 2
SO Sulfur monoxide rS=O 1.481   1.488 0.007 1 2
SSO Disulfur monoxide rS=O 1.456   1.464 0.008 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.937 0.008 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.432 0.008 1 2
P2 Phosphorus diatomic rP#P 1.893   1.902 0.009 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.105 0.009 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.022 0.010 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.077 0.010 1 2
S2 Sulfur diatomic rS=S 1.889   1.900 0.011 1 2
SCl sulfur monochloride rSCl 1.975   1.987 0.012 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.000 0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.896 0.012 2 3
PS phosphorus sulfide rP=S 1.900   1.913 0.013 1 2
C3O2 Carbon suboxide rC=O 1.146   1.160 0.014 2 4
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.015 1 3
CaO Calcium monoxide rOCa 1.822   1.840 0.018 1 2
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   1.742 0.028 1 3
190 molecules.