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Average Bond Length Differences by Model Chemistry

Calculated at BLYP/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.244 -0.021 1 2
C2H2O2 Ethanedial rCH 1.132   1.114 -0.018 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.092 -0.013 1 7
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
LiOH lithium hydroxide rOH 0.969   0.961 -0.008 1 3
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
C2H Ethynyl radical rC#C 1.217   1.210 -0.007 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.592 -0.004 2 5
C8H8 cubane rCH 1.097   1.093 -0.004 1 9
C10H8 Azulene rC:C 1.414   1.412 -0.003 7 9
CH2NH Methanimine rCH 1.103   1.101 -0.002 1 3
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
CH3CH2OH Ethanol rCH 1.098   1.096 -0.002 1 6
NaLi lithium sodium rLiNa 2.889   2.888 -0.001 1 2
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
CH3CH2CHO Propanal rCH 1.096   1.096 0.000 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.091 0.000 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.000 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.330 0.001 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.596 0.001 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
CH3NO nitrosomethane rCH 1.094   1.096 0.002 1 4
CH3CCH propyne rCH 1.096   1.098 0.002 1 5
CH2CO Ketene rCH 1.083   1.085 0.002 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.738 0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
CrH Chromium hydride rHCr 1.655 ±0.001 1.657 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.094 0.003 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
CN Cyano radical rC#N 1.172   1.175 0.003 1 2
C2H2 Acetylene rC#C 1.203   1.206 0.003 1 2
C4H8 cyclobutane rCH 1.093   1.097 0.003 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
C3H8 Propane rCH 1.096   1.100 0.004 1 4
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
C10H8 Azulene rC:C 1.398   1.402 0.004 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.095 0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.119 0.004 3 10
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
C4H8 cyclobutane rCH 1.091   1.096 0.005 1 6
C5H6 Propellane rCC 1.525 ±0.002 1.530 0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.104 0.005 2 6
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.326 0.005 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.410 0.005 2 9
N2 Nitrogen diatomic rN#N 1.098   1.103 0.005 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.979 0.005 1 2
HeH+ Helium hydride cation rHHe 0.790   0.795 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
C10H8 Azulene rCH 1.084   1.089 0.005 4 14
NO+ nitric oxide cation rN=O 1.066   1.071 0.005 1 2
C10H8 Azulene rCH 1.080   1.085 0.006 9 17
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
CH3NO nitrosomethane rCH 1.092   1.098 0.006 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.522 0.007 5 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.099 0.007 3 6
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.504 0.007 1 2
N3 azide radical rNN 1.181   1.189 0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.479 0.008 1 2
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
BH Boron monohydride rBH 1.232   1.240 0.008 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.188 0.008 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.162 0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.097 0.008 1 4
C3H4 cyclopropene rCH 1.072   1.081 0.009 2 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.124 0.009 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.517 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.094 0.009 2 4
C10H8 Azulene rCH 1.081   1.091 0.009 1 11
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.009 1 2
C10H8 Azulene rCH 1.083   1.092 0.009 5 15
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
CH3CH2CHO Propanal rCC 1.523   1.533 0.010 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.541 0.010 1 2
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
C2H2O2 Ethanedial rCC 1.526   1.536 0.010 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
HS+ sulfur monohydride cation rSH 1.374   1.385 0.011 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.278 0.011 1 2
CHONH2 formamide rNH 1.001   1.012 0.011 3 6
SiH3F monofluorosilane rSiH 1.476   1.487 0.011 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.340 0.011 1 2
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
CH2CO Ketene rC=O 1.162   1.174 0.012 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.012 1 3
BO boron monoxide rB=O 1.205   1.216 0.012 1 2
CH Methylidyne rCH 1.120   1.132 0.012 1 2
OH- hydroxide anion rOH 0.964   0.976 0.012 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.487 0.012 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.034 0.013 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.305 0.013 1 2
CHONH2 formamide rNH 1.001   1.014 0.013 3 5
H2O Water rOH 0.958 ±0.000 0.972 0.014 1 2
C2H3 vinyl rCH 1.085   1.099 0.014 2 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.549 0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.029 0.015 1 2
H2CS Thioformaldehyde rC=S 1.611   1.626 0.015 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.218 0.015 2 4
CuH Copper monohydride rCuH 1.463   1.478 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.508 0.015 2 3
PN Phosphorus mononitride rP#N 1.491   1.506 0.015 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.569 0.016 1 2
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.360 0.016 2 3
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
HS- mercapto anion rSH 1.343   1.360 0.017 1 2
OH Hydroxyl radical rOH 0.970   0.987 0.017 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.188 0.018 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.543 0.018 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.276 0.018 1 2
LiO lithium oxide rLiO 1.688   1.706 0.018 1 2
HO2 Hydroperoxy radical rOH 0.971   0.989 0.018 1 3
C10H8 Azulene rC:C 1.377   1.395 0.018 5 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.293 0.018 1 2
SiH2F2 difluorosilane rSiH 1.462   1.480 0.019 1 4
CF Fluoromethylidyne rCF 1.276   1.295 0.019 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.479 0.019 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.772 0.019 1 2
HS Mercapto radical rSH 1.341   1.360 0.019 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.430 0.019 1 2
PH phosphorus monohydride rPH 1.422   1.442 0.019 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.616 0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.729 0.020 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.585 0.021 1 2
F2 Fluorine diatomic rFF 1.412   1.433 0.021 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.021 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.519 0.022 1 2
C2H Ethynyl radical rCH 1.047   1.069 0.022 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.674 0.022 1 2
BF3 Borane, trifluoro- rBF 1.307   1.329 0.022 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.717 0.022 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.699 0.022 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.670 0.023 1 2
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
H2Se Hydrogen selenide rSeH 1.460   1.483 0.023 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.338 0.023 1 2
O2 Oxygen diatomic rO=O 1.208   1.231 0.024 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.445 0.024 1 2
C10H8 Azulene rC:C 1.484   1.508 0.024 7 8
HBr+ hydrogen bromide cation rHBr 1.448   1.472 0.024 1 2
SiH Silylidyne rSiH 1.520   1.544 0.024 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.370 0.025 2 3
MgH magnesium monohydride rMgH 1.730   1.756 0.026 1 2
FO Oxygen monofluoride rFO 1.354   1.381 0.027 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.531 0.027 1 2
HO2 Hydroperoxy radical rOO 1.331   1.357 0.027 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.538 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.543 0.028 1 3
C3O2 Carbon suboxide rC=O 1.146   1.175 0.029 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.029 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.491 0.029 1 2
GeO Germanium monoxide rOGe 1.625   1.655 0.030 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.455 0.031 1 2
GeH germylidene rGeH 1.588   1.620 0.032 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.360 0.032 1 3
PO Phosphorus monoxide rP=O 1.476   1.508 0.032 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.383 0.032 1 4
AlC Aluminum carbide rC=Al 1.955   1.988 0.033 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.111 0.033 1 2
PS phosphorus sulfide rP=S 1.900   1.935 0.035 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.890 0.035 1 2
BrO Bromine monoxide rOBr 1.718   1.754 0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.644 0.037 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.966 0.037 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.678 0.038 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.650 0.039 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.965 0.039 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.808 0.041 1 4
SiH3F monofluorosilane rSiF 1.595   1.636 0.042 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.619 0.042 1 5
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.055 0.043 1 2
SO Sulfur monoxide rS=O 1.481   1.525 0.044 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.717 0.044 1 2
SSO Disulfur monoxide rS=O 1.456   1.501 0.044 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.971 0.046 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.097 0.046 1 2
SiF silicon monofluoride rSiF 1.604   1.652 0.047 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.713 0.047 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.746 0.048 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.582 0.048 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.779 0.048 1 2
SF Monosulfur monofluoride rSF 1.599   1.648 0.048 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.480 0.049 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.703 0.049 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.808 0.050 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.083 0.050 1 4
PF2 Phosphorus difluoride rPF 1.579   1.630 0.051 1 2
S2 Sulfur diatomic rS=S 1.889   1.940 0.051 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.641 0.051 1 2
GeF Germanium monofluoride rFGe 1.745   1.797 0.052 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.986 0.052 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.827 0.052 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.682 0.053 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.116 0.055 1 2
As4 Arsenic tetramer rAsAs 2.435   2.490 0.055 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.832 0.055 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.221 0.055 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.213 0.056 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.152 0.057 1 2
SSO Disulfur monoxide rS=S 1.884   1.941 0.057 2 3
SCl sulfur monochloride rSCl 1.975   2.033 0.058 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.128 0.061 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.226 0.062 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.610 0.065 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.201 0.065 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.958 0.066 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.664 0.068 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.056 0.068 1 2
Br2 Bromine diatomic rBrBr 2.281   2.349 0.068 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.341 0.069 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.364 0.069 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.719 0.073 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.426 0.073 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.522 0.074 5 6
HNO3 Nitric acid rNO 1.406   1.480 0.074 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.614 0.075 1 5
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.139 0.081 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.796 0.082 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.619 0.089 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.561 0.094 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.815 0.102 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.184 0.104 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.723 0.120 1 3
C4H10O Methyl propyl ether rCH 1.099   1.430 0.331 1 2
249 molecules.