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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.106 -0.424 5 13
ScH Scandium monohydride rScH 1.775 ±0.000 1.733 -0.042 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.654 -0.019 1 2
C2H2O2 Ethanedial rCH 1.132   1.115 -0.017 1 3
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.584 -0.011 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.255 -0.010 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.005 1 2
HeH+ Helium hydride cation rHHe 0.790   0.787 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.096 -0.003 1 6
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.327 -0.002 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.319 -0.002 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
NH4+ ammonium cation rHN 1.029 ±0.000 1.029 0.000 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.103 0.001 1 6
CH2NH Methanimine rCH 1.103   1.105 0.002 1 3
B2H6 Diborane rBH 1.200   1.202 0.002 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.477 0.002 1 2
LiO lithium oxide rLiO 1.688   1.690 0.002 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.538 0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH3CH2CHO Propanal rCH 1.115   1.119 0.004 3 10
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.426 0.005 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.742 0.006 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.938 0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.097 0.006 3 9
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.924 0.007 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.088 0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.099 0.007 2 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.924 0.007 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.532 0.007 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.543 0.007 1 2
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.478 0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.103 0.007 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.538 0.007 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.097 0.007 1 4
HCCl Chloromethylene rCH 1.119 ±0.036 1.126 0.007 1 3
HS+ sulfur monohydride cation rSH 1.374   1.382 0.008 1 2
CH2CO Ketene rCH 1.083   1.090 0.008 1 4
HO2 Hydroperoxy radical rOH 0.971   0.978 0.008 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.098 0.008 1 3
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.099 0.008 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.456 0.008 1 2
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
CH3NO nitrosomethane rCH 1.094   1.102 0.008 1 4
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
CH2 Methylene rCH 1.085   1.093 0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.484 0.009 1 3
OH Hydroxyl radical rOH 0.970   0.979 0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.103 0.010 4 8
SiH4 Silane rSiH 1.480 ±0.000 1.489 0.010 1 2
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.163 0.010 1 2
CHONH2 formamide rNH 1.001   1.011 0.010 3 6
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.104 0.010 4 10
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.092 0.010 2 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.425 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.425 0.010 1 2
CH3CH2CHO Propanal rCC 1.523   1.534 0.011 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.110 0.011 1 6
C3H8 Propane rCH 1.096   1.107 0.011 1 4
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
C5H6 Propellane rCC 1.525 ±0.002 1.536 0.011 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.337 0.011 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.096 0.011 1 2
C4H8 cyclobutane rCH 1.093   1.105 0.011 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.103 0.011 4 11
HOBr Hypobromous acid rOH 0.961   0.972 0.011 1 2
H2Se Hydrogen selenide rSeH 1.460   1.471 0.011 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.356 0.012 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.112 0.012 3 8
CH3NO nitrosomethane rCH 1.092   1.104 0.012 1 5
C4H8 cyclobutane rCH 1.091   1.103 0.012 1 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.576 0.012 1 2
OCSe Carbonyl selenide rC=O 1.159   1.171 0.012 1 2
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
O2 Oxygen diatomic rO=O 1.208   1.220 0.012 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.108 0.012 1 5
GeH germylidene rGeH 1.588   1.600 0.012 1 2
HNO3 Nitric acid rNO 1.406   1.419 0.013 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.488 0.013 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.106 0.014 1 3
BeH beryllium monohydride rBeH 1.343   1.356 0.014 1 2
O2+ diatomic oxygen cation rOO 1.116   1.130 0.014 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.129 0.014 1 2
SiH2F2 difluorosilane rSiH 1.462   1.476 0.014 1 4
CH4 Methane rCH 1.087 ±0.001 1.102 0.015 1 2
C2H2 Acetylene rCH 1.063   1.078 0.015 1 3
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.101 0.015 1 5
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.526 0.015 1 2
C2H Ethynyl radical rC#C 1.217   1.232 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.105 0.016 4 10
CH3Br methyl bromide rCH 1.082 ±0.001 1.098 0.016 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.530 0.016 1 3
CH2CO Ketene rC=O 1.162   1.178 0.016 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.331 0.016 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.476 0.016 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
CH3CCH propyne rCH 1.060   1.076 0.016 3 4
C3H4 cyclopropene rCH 1.072   1.088 0.016 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.093 0.017 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.346 0.017 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.291 0.017 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.105 0.017 4 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.101 0.017 1 2
HO2 Hydroperoxy radical rOO 1.331   1.348 0.017 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.943 0.017 1 2
N3 azide radical rNN 1.181   1.198 0.017 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.095 0.017 3 8
BO boron monoxide rB=O 1.205   1.222 0.017 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.522 0.018 1 2
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
HS Mercapto radical rSH 1.341   1.359 0.018 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.190 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.103 0.018 1 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.018 1 2
NH2CONH2 Urea rNH 0.998   1.016 0.018 4 8
NaH sodium hydride rNaH 1.887 ±0.000 1.905 0.018 1 2
HS- mercapto anion rSH 1.343   1.362 0.019 1 2
CH Methylidyne rCH 1.120   1.139 0.019 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.105 0.019 1 4
SiH Silylidyne rSiH 1.520   1.539 0.019 1 2
BH Boron monohydride rBH 1.232   1.252 0.019 1 2
MgH magnesium monohydride rMgH 1.730   1.749 0.020 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.773 0.020 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.513 0.020 2 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.273 0.020 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.945 0.020 1 4
H2 Hydrogen diatomic rHH 0.741   0.762 0.020 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.245 0.021 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.488 0.021 1 2
BN boron nitride rB=N 1.325   1.346 0.021 1 2
PH phosphorus monohydride rPH 1.422   1.444 0.021 1 2
FO Oxygen monofluoride rFO 1.354   1.376 0.022 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.717 0.022 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.715 0.022 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.732 0.023 1 3
N2 Nitrogen diatomic rN#N 1.098   1.120 0.023 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.520 0.023 1 2
C3H6 Cyclopropane rCC 1.501   1.524 0.023 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.430 0.023 2 3
C5H6 Propellane rCC 1.596 ±0.005 1.619 0.023 2 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.958 0.024 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.352 0.024 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.799 0.025 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.793 0.026 1 4
NF nitrogen fluoride rNF 1.317   1.343 0.026 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.377 0.026 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.580 0.027 1 2
C2H2 Acetylene rC#C 1.203   1.229 0.027 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.115 0.027 2 7
LiCl lithium chloride rLiCl 2.021 ±0.000 2.048 0.028 1 2
H2CS Thioformaldehyde rC=S 1.611   1.638 0.028 1 2
BeO beryllium oxide rBe=O 1.331   1.359 0.028 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.705 0.028 1 2
C2 Carbon diatomic rC=C 1.243   1.271 0.029 1 2
BF3 Borane, trifluoro- rBF 1.307   1.336 0.029 1 2
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
CF Fluoromethylidyne rCF 1.276   1.306 0.030 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.682 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.808 0.031 1 4
BeCl beryllium monochloride rBeCl 1.797   1.829 0.032 1 2
C2H Ethynyl radical rCH 1.047   1.079 0.032 1 3
HCCl Chloromethylene rCCl 1.696 ±0.003 1.728 0.032 1 2
SiC silicon monocarbide rCSi 1.722   1.755 0.033 1 2
Li2 Lithium diatomic rLiLi 2.673   2.706 0.033 1 2
HOBr Hypobromous acid rBrO 1.834   1.868 0.034 2 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.766 0.035 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.701 0.035 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.113 0.036 1 2
PN Phosphorus mononitride rP#N 1.491   1.527 0.036 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.742 0.036 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.207 0.037 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.676 0.037 1 2
B2 Boron diatomic rBB 1.590   1.627 0.037 1 2
GeO Germanium monoxide rOGe 1.625   1.663 0.038 1 2
GeF Germanium monofluoride rFGe 1.745   1.783 0.038 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.645 0.038 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.797 0.038 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.535 0.038 1 2
F2 Fluorine diatomic rFF 1.412   1.450 0.039 1 2
As2 Arsenic diatomic rAs#As 2.103   2.142 0.040 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.206 0.040 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.308 0.041 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.637 0.041 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.054 0.042 1 2
C3O2 Carbon suboxide rC=C 1.251   1.294 0.043 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.201 0.044 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.780 0.044 1 2
As4 Arsenic tetramer rAsAs 2.435   2.480 0.045 1 2
P2 Phosphorus diatomic rP#P 1.893   1.939 0.046 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.977 0.048 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.745 0.048 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.703 0.048 1 2
BrO Bromine monoxide rOBr 1.718   1.767 0.050 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.411 0.050 1 2
PS phosphorus sulfide rP=S 1.900   1.951 0.051 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.476 0.052 1 2
NaLi lithium sodium rLiNa 2.889   2.941 0.052 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.648 0.052 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.767 0.053 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.699 0.053 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.086 0.053 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.563 0.053 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.149 0.054 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.104 0.054 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.467 0.054 1 2
S2 Sulfur diatomic rS=S 1.889   1.944 0.055 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.683 0.055 1 2
SO Sulfur monoxide rS=O 1.481   1.537 0.056 1 2
PO Phosphorus monoxide rP=O 1.476   1.533 0.057 1 2
AlC Aluminum carbide rC=Al 1.955   2.012 0.057 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.221 0.057 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.914 0.059 1 2
SF Monosulfur monofluoride rSF 1.599   1.660 0.061 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.115 0.061 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.591 0.061 1 2
SiH3F monofluorosilane rSiF 1.595   1.655 0.061 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.413 0.061 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.606 0.061 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.601 0.062 1 5
SSO Disulfur monoxide rS=O 1.456   1.519 0.063 1 2
SSO Disulfur monoxide rS=S 1.884   1.948 0.064 2 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.655 0.065 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.496 0.065 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.779 0.066 1 4
PF2 Phosphorus difluoride rPF 1.579   1.645 0.066 1 2
SiF silicon monofluoride rSiF 1.604   1.671 0.066 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.080 0.067 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.128 0.067 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.204 0.068 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.135 0.068 1 2
Br2 Bromine diatomic rBrBr 2.281   2.350 0.069 1 2
SCl sulfur monochloride rSCl 1.975   2.045 0.070 1 2
AlN Aluminum nitride rN#Al 1.786   1.858 0.071 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.658 0.073 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.062 0.075 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.207 0.077 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.703 0.100 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.310 0.270 1 3
C4H10O Methyl propyl ether rCH 1.099   1.426 0.327 1 2
261 molecules.