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Average Bond Length Differences by Model Chemistry

Calculated at CCSD/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   1.092 -0.438 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.988 -0.090 1 2
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.302 -0.027 1 4
HNO3 Nitric acid rNO 1.406   1.379 -0.027 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.572 -0.024 1 2
LiOH lithium hydroxide rOH 0.969   0.946 -0.023 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.574 -0.022 2 5
F2 Fluorine diatomic rFF 1.412   1.392 -0.020 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.996 -0.018 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.303 -0.018 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.686 -0.012 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.012 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.514 -0.011 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.596 -0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.198 -0.010 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.768 -0.009 1 4
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
PS phosphorus sulfide rP=S 1.900   1.893 -0.007 1 2
NO+ nitric oxide cation rN=O 1.066   1.059 -0.007 1 2
N3 azide radical rNN 1.181   1.174 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
SSO Disulfur monoxide rS=O 1.456   1.450 -0.007 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.640 -0.006 1 2
CH2CO Ketene rCH 1.083   1.077 -0.006 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.519 -0.006 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.634 -0.006 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.418 -0.006 1 2
CN Cyano radical rC#N 1.172   1.166 -0.006 1 2
PN Phosphorus mononitride rP#N 1.491   1.485 -0.005 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.457 -0.005 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.248 -0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.548 -0.005 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
CH2CO Ketene rC=O 1.162   1.157 -0.005 2 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.647 -0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.471 -0.004 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
SSO Disulfur monoxide rS=S 1.884   1.881 -0.003 2 3
BO boron monoxide rB=O 1.205   1.201 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
PO Phosphorus monoxide rP=O 1.476   1.473 -0.003 1 2
SO Sulfur monoxide rS=O 1.481   1.478 -0.003 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.154 -0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.326 -0.003 1 2
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.915 -0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.575 -0.002 1 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.645 -0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.475 -0.002 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.533 -0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.350 -0.001 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.327 -0.001 1 3
OH Hydroxyl radical rOH 0.970   0.968 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
BF3 Borane, trifluoro- rBF 1.307   1.306 -0.001 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.509 -0.001 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.752 -0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.544 -0.001 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.534 0.000 1 2
CH Methylidyne rCH 1.120   1.120 0.000 1 2
C2H2 Acetylene rC#C 1.203   1.203 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.676 0.000 1 2
C2H2 Acetylene rCH 1.063   1.064 0.000 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.892 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
HS- mercapto anion rSH 1.343   1.344 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.093 0.001 1 3
Si2 Silicon diatomic rSiSi 2.246   2.247 0.001 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.002 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.423 0.002 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.260 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.061 0.002 1 3
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.434 0.003 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.928 0.003 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
S2 Sulfur diatomic rS=S 1.889   1.892 0.003 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.933 0.003 1 2
SF Monosulfur monofluoride rSF 1.599   1.603 0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
SiH2F2 difluorosilane rSiH 1.462   1.466 0.004 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.763 0.004 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.938 0.004 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
BrO Bromine monoxide rOBr 1.718   1.723 0.005 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.700 0.005 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.616 0.005 1 2
PF2 Phosphorus difluoride rPF 1.579   1.585 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.861 0.006 1 2
H2Se Hydrogen selenide rSeH 1.460   1.467 0.007 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.007 1 2
C3O2 Carbon suboxide rC=O 1.146   1.154 0.008 2 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.175 0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
Cl2 Chlorine diatomic rClCl 1.988   1.997 0.009 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.071 0.009 1 2
As4 Arsenic tetramer rAsAs 2.435   2.444 0.009 1 2
CaO Calcium monoxide rOCa 1.822   1.832 0.010 1 2
SiH3F monofluorosilane rSiF 1.595   1.604 0.010 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.146 0.010 1 2
GeO Germanium monoxide rOGe 1.625   1.636 0.011 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.748 0.012 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.721 0.012 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.109 0.013 1 2
LiOH lithium hydroxide rLiO 1.582   1.595 0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.743 0.014 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.604 0.014 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.081 0.014 1 2
Br2 Bromine diatomic rBrBr 2.281   2.295 0.014 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.610 0.015 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.287 0.015 1 2
GeH germylidene rGeH 1.588   1.604 0.016 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.259 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.672 0.018 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.039 0.018 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.183 0.019 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.020 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.735 0.021 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.317 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.537 0.023 1 3
CaC Calcium monocarbide rC#Ca 2.302   2.325 0.024 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.198 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.811 0.037 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.397 0.044 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.644 0.050 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.583 0.053 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.787 0.057 1 2
GeF Germanium monofluoride rFGe 1.745   1.808 0.063 1 2
NaLi lithium sodium rLiNa 2.889   2.955 0.066 1 2
C4H10O Methyl propyl ether rCH 1.099   1.404 0.305 1 2
187 molecules.