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Average Bond Length Differences by Model Chemistry

Calculated at B1B95/6-311+G(3df,2p)

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
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.967 -0.110 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.554 -0.042 2 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.557 -0.039 1 2
F2 Fluorine diatomic rFF 1.412   1.375 -0.037 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.300 -0.029 1 4
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
CaO Calcium monoxide rOCa 1.822   1.796 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
LiOH lithium hydroxide rOH 0.969   0.946 -0.023 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.675 -0.022 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.083 -0.022 1 7
HNO3 Nitric acid rNO 1.406   1.384 -0.022 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.504 -0.021 1 2
As4 Arsenic tetramer rAsAs 2.435   2.415 -0.020 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.282 -0.019 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.634 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
O2 Oxygen diatomic rO=O 1.208   1.192 -0.016 1 2
PN Phosphorus mononitride rP#N 1.491   1.475 -0.016 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.737 -0.016 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.138 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.015 1 2
H2CS Thioformaldehyde rC=S 1.611   1.597 -0.014 1 2
NO+ nitric oxide cation rN=O 1.066   1.052 -0.014 1 2
N3 azide radical rNN 1.181   1.168 -0.014 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.398 -0.013 1 2
CH2NN diazomethane rC=N 1.300   1.287 -0.013 1 2
CN Cyano radical rC#N 1.172   1.159 -0.013 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.240 -0.012 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.412 -0.012 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
CH3CH2CHO Propanal rCC 1.509   1.497 -0.012 2 3
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.524 -0.012 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.595 -0.012 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.519 -0.012 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.504 -0.011 5 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.931 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.497 -0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.265 -0.011 1 2
BrO Bromine monoxide rOBr 1.718   1.707 -0.011 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.104 -0.011 1 2
CH3CH2CHO Propanal rCC 1.523   1.512 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.542 -0.011 1 2
SSO Disulfur monoxide rS=S 1.884   1.874 -0.011 2 3
CH3CH2OH Ethanol rCH 1.098   1.088 -0.010 1 6
CH2NN diazomethane rN=N 1.139   1.129 -0.010 2 3
N2 Nitrogen diatomic rN#N 1.098   1.088 -0.010 1 2
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.601 -0.010 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.215 -0.009 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.005 -0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.667 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.768 -0.009 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.466 -0.009 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.526 -0.009 1 2
C2H2 Acetylene rC#C 1.203   1.194 -0.008 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.980 -0.008 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.631 -0.008 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.258 -0.008 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.250 -0.008 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.284 -0.008 1 2
CH2CO Ketene rC=O 1.162   1.154 -0.008 2 3
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
C4H8O2 Ethyl acetate rCO 1.345   1.338 -0.007 2 3
SSO Disulfur monoxide rS=O 1.456   1.449 -0.007 1 2
BO boron monoxide rB=O 1.205   1.197 -0.007 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.159 -0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.640 -0.007 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.455 -0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.121 -0.007 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.760 -0.007 1 4
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
C3H6 Cyclopropane rCC 1.501   1.495 -0.006 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.323 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.689 -0.006 1 3
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
HeH+ Helium hydride cation rHHe 0.790   0.785 -0.005 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.731 -0.005 1 2
Br2 Bromine diatomic rBrBr 2.281   2.276 -0.005 1 2
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.704 -0.005 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.078 -0.004 2 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.505 -0.004 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.589 -0.004 1 2
GeO Germanium monoxide rOGe 1.625   1.620 -0.004 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.921 -0.004 1 4
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.087 -0.004 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.926 -0.003 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.200 -0.003 2 4
SF Monosulfur monofluoride rSF 1.599   1.596 -0.003 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.088 -0.003 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.931 -0.003 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.342 -0.002 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.090 -0.002 3 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.757 -0.002 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.523 -0.002 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.349 -0.002 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
HS- mercapto anion rSH 1.343   1.341 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.475 -0.002 1 3
H2O Water rOH 0.958 ±0.000 0.956 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
PF5 Phosphorus pentafluoride rFP 1.577   1.576 -0.001 1 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.492 -0.001 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.478 -0.001 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.049 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
BF3 Borane, trifluoro- rBF 1.307   1.306 -0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.274 -0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 -0.001 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.058 0.000 1 3
CH2NN diazomethane rCH 1.075   1.075 0.000 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.328 0.000 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.646 0.000 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.021 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
H2 Hydrogen diatomic rHH 0.741   0.741 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.086 0.001 2 4
KH Potassium hydride rKH 2.243 ±0.001 2.244 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.063 0.002 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.597 0.002 1 2
LiOH lithium hydroxide rLiO 1.582   1.583 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
CH Methylidyne rCH 1.120   1.122 0.002 1 2
H2Se Hydrogen selenide rSeH 1.460   1.462 0.002 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.434 0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.417 0.003 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.004 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.538 0.004 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.277 0.005 1 2
SiH2F2 difluorosilane rSiH 1.462   1.466 0.005 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.550 0.005 1 4
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.169 0.006 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.517 0.006 1 2
SiH Silylidyne rSiH 1.520   1.526 0.006 1 2
PF2 Phosphorus difluoride rPF 1.579   1.585 0.006 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.177 0.006 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.861 0.006 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.074 0.007 1 2
C3O2 Carbon suboxide rC=O 1.146   1.153 0.007 2 4
GeH germylidene rGeH 1.588   1.596 0.008 1 2
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
SiH3F monofluorosilane rSiF 1.595   1.604 0.009 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.665 0.010 1 2
MgH magnesium monohydride rMgH 1.730   1.740 0.010 1 2
NaLi lithium sodium rLiNa 2.889   2.900 0.011 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.527 0.012 1 3
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.746 0.015 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.606 0.015 1 2
GeF Germanium monofluoride rFGe 1.745   1.761 0.016 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.370 0.018 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.018 1 2
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.733 0.019 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.314 0.019 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.550 0.020 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.795 0.021 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.504 0.056 5 6
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.140 0.059 1 2
C4H10O Methyl propyl ether rCH 1.099   1.397 0.298 1 2
194 molecules.