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Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)=FULL/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
CaO Calcium monoxide rOCa 1.822   1.690 -0.132 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.999 -0.079 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
LiOH lithium hydroxide rOH 0.969   0.948 -0.021 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.577 -0.019 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.304 -0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.998 -0.017 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
C5H6 Propellane rCC 1.596 ±0.005 1.583 -0.013 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.010 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.516 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.770 -0.007 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.006 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.529 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.520 -0.005 1 3
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
CF Fluoromethylidyne rCF 1.276   1.272 -0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.088 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.341 -0.003 2 3
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
OCSe Carbonyl selenide rC=O 1.159   1.157 -0.002 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.155 -0.002 1 2
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
CH3CH2SH ethanethiol rCH 1.092   1.091 -0.001 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.697 -0.001 1 3
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.314 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
CH3CH2SH ethanethiol rCH 1.090   1.090 0.000 2 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
N3 azide radical rNN 1.181   1.182 0.000 1 2
NO+ nitric oxide cation rN=O 1.066   1.066 0.001 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.154 0.001 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.422 0.001 1 2
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.353 0.002 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.331 0.002 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.002 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.002 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.928 0.003 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.556 0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
HS- mercapto anion rSH 1.343   1.346 0.003 1 2
SiH2F2 difluorosilane rSiH 1.462   1.465 0.003 1 4
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
BO boron monoxide rB=O 1.205   1.208 0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.650 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.132 0.004 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.740 0.004 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.757 0.004 1 2
PS phosphorus sulfide rP=S 1.900   1.904 0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.004 1 2
NaLi lithium sodium rLiNa 2.889   2.893 0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.615 0.004 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.938 0.004 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.859 0.004 1 2
SiH Silylidyne rSiH 1.520   1.525 0.005 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.644 0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.005 1 2
LiOH lithium hydroxide rLiO 1.582   1.587 0.005 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
PN Phosphorus mononitride rP#N 1.491   1.497 0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.441 0.006 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.613 0.006 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.027 0.007 1 2
SO Sulfur monoxide rS=O 1.481   1.488 0.007 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.702 0.007 1 3
GeH germylidene rGeH 1.588   1.595 0.007 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.007 1 2
SSO Disulfur monoxide rS=O 1.456   1.464 0.007 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.659 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.553 0.008 1 4
PO Phosphorus monoxide rP=O 1.476   1.484 0.008 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.440 0.009 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.070 0.009 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.173 0.009 1 2
BrO Bromine monoxide rOBr 1.718   1.727 0.010 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.520 0.010 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.253 0.010 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.148 0.012 1 2
SiH3F monofluorosilane rSiF 1.595   1.606 0.012 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.688 0.012 1 2
PF2 Phosphorus difluoride rPF 1.579   1.591 0.012 1 2
SF Monosulfur monofluoride rSF 1.599   1.612 0.012 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.183 0.012 1 2
Br2 Bromine diatomic rBrBr 2.281   2.294 0.013 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.080 0.013 1 2
S2 Sulfur diatomic rS=S 1.889   1.902 0.013 1 2
SSO Disulfur monoxide rS=S 1.884   1.897 0.013 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.529 0.014 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.367 0.014 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.180 0.014 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.774 0.015 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.579 0.015 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.015 1 2
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.748 0.017 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
GeO Germanium monoxide rOGe 1.625   1.642 0.018 1 2
GeF Germanium monofluoride rFGe 1.745   1.764 0.019 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.675 0.021 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.796 0.021 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.552 0.022 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.737 0.023 1 3
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
C4H10O Methyl propyl ether rCH 1.099   1.407 0.308 1 2
149 molecules.