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Average Bond Length Differences by Model Chemistry

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

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.090 -0.440 5 13
C2H2O2 Ethanedial rCH 1.132   1.097 -0.035 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.239 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.091 -0.026 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.087 -0.024 3 4
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.446 -0.021 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.692 -0.019 1 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.516 -0.018 1 2
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.458 -0.017 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.336 -0.017 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.513 -0.017 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.103 -0.016 1 3
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.580 -0.016 2 5
CH2NH Methanimine rCH 1.103   1.087 -0.016 1 3
B2H6 Diborane rBH 1.320   1.306 -0.014 1 3
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.014 1 2
C2H2O2 Ethanedial rCC 1.526   1.512 -0.014 1 2
CH3CH2CHO Propanal rCH 1.115   1.101 -0.014 3 10
CH3CH2CHO Propanal rCH 1.105   1.092 -0.013 2 8
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.078 -0.012 1 3
CH2 Methylene rCH 1.085   1.073 -0.012 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.764 -0.012 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.514 -0.011 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.080 -0.011 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.080 -0.010 1 4
HClO4 perchloric acid rOH 0.980   0.970 -0.010 3 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.010 1 2
CH2CO Ketene rCH 1.083   1.073 -0.009 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.522 -0.009 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.933 -0.009 1 2
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
C2H Ethynyl radical rC#C 1.217   1.208 -0.009 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.082 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.413 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.008 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.503 -0.008 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.407 -0.008 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.728 -0.008 1 2
CH3NO nitrosomethane rCH 1.094   1.086 -0.008 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.441 -0.007 1 2
H2Se Hydrogen selenide rSeH 1.460   1.453 -0.007 1 2
GeH germylidene rGeH 1.588   1.581 -0.007 1 2
CH3CH2CHO Propanal rCC 1.509   1.502 -0.007 2 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.075 -0.007 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.079 -0.006 1 2
C3H8 Propane rCH 1.096   1.090 -0.006 1 4
HNO3 Nitric acid rNO 1.406   1.400 -0.006 1 2
CH Methylidyne rCH 1.120   1.114 -0.006 1 2
BH Boron monohydride rBH 1.232   1.226 -0.006 1 2
Li2 Lithium diatomic rLiLi 2.673   2.667 -0.006 1 2
C3H6 Cyclopropane rCH 1.083   1.077 -0.006 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
CH3CH2CHO Propanal rCC 1.523   1.517 -0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.076 -0.006 1 4
As4 Arsenic tetramer rAsAs 2.435   2.429 -0.006 1 2
BH3 boron trihydride rBH 1.190   1.185 -0.005 1 2
C4H8 cyclobutane rCH 1.091   1.086 -0.005 1 6
C4H8 cyclobutane rCH 1.093   1.088 -0.005 1 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.410 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.087 -0.005 4 11
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.094 -0.005 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.095 -0.005 3 8
C3H3NO Oxazole rCO 1.357 ±0.003 1.353 -0.005 1 2
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
CH3NO nitrosomethane rCH 1.092   1.088 -0.004 1 5
C2H2 Acetylene rCH 1.063   1.059 -0.004 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.071 -0.004 4 7
BeH beryllium monohydride rBeH 1.343   1.339 -0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.069 -0.004 5 8
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.702 -0.004 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.150 -0.004 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.071 -0.004 2 6
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.089 -0.003 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.728 -0.003 1 2
B2 Boron diatomic rBB 1.590   1.587 -0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.156 -0.003 1 2
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.772 -0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.579 -0.003 1 2
CH3CCH propyne rCH 1.060   1.058 -0.002 3 4
N3 azide radical rNN 1.181   1.179 -0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.075 -0.002 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.251 -0.002 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.930 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.474 -0.002 1 3
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
GeF Germanium monofluoride rFGe 1.745   1.744 -0.002 1 2
HOBr Hypobromous acid rBrO 1.834   1.833 -0.001 2 3
FO Oxygen monofluoride rFO 1.354   1.353 -0.001 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.368 -0.001 1 5
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.478 -0.001 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.735 -0.001 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.325 -0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.916 -0.001 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.080 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.076 -0.001 2 5
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
NF nitrogen fluoride rNF 1.317   1.316 -0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.001 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.266 -0.001 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.924 -0.001 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.672 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.088 -0.001 4 10
CHONH2 formamide rNH 1.001   1.000 -0.001 3 6
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.086 0.000 1 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.180 0.000 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.753 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.969 0.000 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.607 0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 0.000 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.001 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.001 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.001 1 2
HO2 Hydroperoxy radical rOO 1.331   1.332 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
O2 Oxygen diatomic rO=O 1.208   1.209 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
O2+ diatomic oxygen cation rOO 1.116   1.118 0.001 1 2
ClCN chlorocyanogen rC#N 1.161   1.162 0.001 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.516 0.001 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.641 0.001 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.596 0.001 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.085 0.001 1 2
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
SiC silicon monocarbide rCSi 1.722   1.723 0.001 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.696 0.001 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.779 0.002 1 4
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.159 0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
CHONH2 formamide rNH 1.001   1.003 0.002 3 5
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.087 0.002 1 5
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.166 0.002 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.331 0.002 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.179 0.002 1 2
HS- mercapto anion rSH 1.343   1.346 0.002 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.080 0.002 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.089 0.003 3 5
HOBr Hypobromous acid rOH 0.961   0.964 0.003 1 2
BeCl beryllium monochloride rBeCl 1.797   1.800 0.003 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.003 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.699 0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.089 0.003 1 4
C2 Carbon diatomic rC=C 1.243   1.245 0.003 1 2
BN boron nitride rB=N 1.325   1.328 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
C2H2 Acetylene rC#C 1.203   1.206 0.003 1 2
MgH magnesium monohydride rMgH 1.730   1.733 0.004 1 2
BO boron monoxide rB=O 1.205   1.208 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.411 0.004 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.650 0.004 1 2
LiO lithium oxide rLiO 1.688   1.692 0.004 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.004 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.763 0.004 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.509 0.004 1 2
MgO magnesium oxide rMgO 1.749   1.754 0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.466 0.005 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.465 0.005 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.177 0.005 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.175 0.005 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.671 0.005 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.772 0.005 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.719 0.006 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.861 0.006 1 2
SiH Silylidyne rSiH 1.520   1.526 0.006 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.420 0.006 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.603 0.007 1 3
NaLi lithium sodium rLiNa 2.889   2.896 0.007 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.028 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
GeO Germanium monoxide rOGe 1.625   1.632 0.007 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.008 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.705 0.008 1 3
BrO Bromine monoxide rOBr 1.718   1.726 0.008 1 2
As2 Arsenic diatomic rAs#As 2.103   2.111 0.008 1 2
BeO beryllium oxide rBe=O 1.331   1.340 0.009 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.175 0.009 1 2
ClCN chlorocyanogen rCCl 1.629   1.638 0.009 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.595 0.010 1 3
SF Monosulfur monofluoride rSF 1.599   1.609 0.010 1 2
PF2 Phosphorus difluoride rPF 1.579   1.589 0.010 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.010 1 2
C3H5 Allyl radical rCH 1.069   1.079 0.010 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.023 0.010 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.651 0.010 1 3
CH3CH2O Ethoxy radical rCH 1.088   1.099 0.011 2 7
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.667 0.011 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.508 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.062 0.011 1 2
C2H Ethynyl radical rCH 1.047   1.058 0.011 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.551 0.012 1 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.576 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.557 0.012 1 4
PN Phosphorus mononitride rP#N 1.491   1.503 0.012 1 2
SiF silicon monofluoride rSiF 1.604   1.618 0.013 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.642 0.014 1 2
AlC Aluminum carbide rC=Al 1.955   1.969 0.014 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.047 0.014 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.015 1 2
Br2 Bromine diatomic rBrBr 2.281   2.296 0.015 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.077 0.016 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.606 0.016 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
SO Sulfur monoxide rS=O 1.481   1.497 0.016 1 2
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
SO+ sulfur monoxide cation rO=S 1.424   1.441 0.017 1 2
SSO Disulfur monoxide rS=O 1.456   1.473 0.017 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.113 0.017 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.430 0.017 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.148 0.018 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.944 0.018 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.449 0.018 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.086 0.019 1 2
P2 Phosphorus diatomic rP#P 1.893   1.912 0.019 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.073 0.019 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.948 0.019 1 2
AlN Aluminum nitride rN#Al 1.786   1.806 0.020 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.675 0.021 1 2
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.626 0.023 1 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.036 0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.912 0.023 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.027 0.024 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.429 0.025 1 4
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.013 0.025 1 2
SSO Disulfur monoxide rS=S 1.884   1.912 0.027 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.916 0.029 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.749 0.035 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.398 0.037 1 2
CaO Calcium monoxide rOCa 1.822   1.882 0.059 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.269 0.229 1 3
C4H10O Methyl propyl ether rCH 1.099   1.407 0.308 1 2
269 molecules.