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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)/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   1.094 -0.436 5 13
B2 Boron diatomic rBB 1.590   1.488 -0.102 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.000 -0.078 1 2
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.578 -0.018 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.999 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
HNO3 Nitric acid rNO 1.406   1.400 -0.006 1 2
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
C5H6 Propellane rCC 1.596 ±0.005 1.591 -0.005 2 5
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.520 -0.005 1 2
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
FO Oxygen monofluoride rFO 1.354   1.350 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
CH2CO Ketene rCH 1.083   1.079 -0.004 1 4
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.522 -0.003 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.775 -0.002 1 4
CF Fluoromethylidyne rCF 1.276   1.274 -0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.342 -0.002 2 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.473 -0.002 1 2
OCSe Carbonyl selenide rC=O 1.159   1.157 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.497 0.000 1 2
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.917 0.000 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.266 0.000 1 2
SiH3F monofluorosilane rSiH 1.476   1.476 0.000 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
NF nitrogen fluoride rNF 1.317   1.317 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.000 1 2
D2 Deuterium diatomic rDD 0.742   0.742 0.001 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
HD Deuterium hydride rDH 0.741   0.742 0.001 1 2
O2 Oxygen diatomic rO=O 1.208   1.208 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.001 1 2
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
CH Methylidyne rCH 1.120   1.121 0.001 1 2
NO+ nitric oxide cation rN=O 1.066   1.067 0.001 1 2
N3 azide radical rNN 1.181   1.183 0.002 1 2
PS phosphorus sulfide rP=S 1.900   1.902 0.002 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.536 0.002 1 2
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
BH Boron monohydride rBH 1.232   1.234 0.002 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.277 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.002 1 2
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
NH Imidogen rNH 1.036   1.039 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.700 0.003 1 3
HS Mercapto radical rSH 1.341   1.344 0.003 1 2
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
F2 Fluorine diatomic rFF 1.412   1.415 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
PH phosphorus monohydride rPH 1.422   1.426 0.004 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.425 0.004 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.355 0.004 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.650 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.004 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.771 0.004 1 4
CCl carbon monochloride rCCl 1.649   1.653 0.004 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.724 0.004 1 2
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
HS- mercapto anion rSH 1.343   1.347 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.162 0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.466 0.006 1 2
BN boron nitride rB=N 1.325   1.331 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.103 0.006 1 2
SiH2F2 difluorosilane rSiH 1.462   1.467 0.006 1 4
SiH Silylidyne rSiH 1.520   1.526 0.006 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.455 0.006 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.613 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.007 1 2
C2 Carbon diatomic rC=C 1.243   1.249 0.007 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.646 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
PN Phosphorus mononitride rP#N 1.491   1.498 0.007 1 2
BeH beryllium monohydride rBeH 1.343   1.350 0.007 1 2
SSO Disulfur monoxide rS=O 1.456   1.464 0.008 1 2
SO Sulfur monoxide rS=O 1.481   1.489 0.008 1 2
BeF Beryllium monofluoride rBeF 1.361   1.369 0.008 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.423 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.554 0.009 1 4
BeO beryllium oxide rBe=O 1.331   1.340 0.009 1 2
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
CS carbon monosulfide rC#S 1.535   1.544 0.009 1 2
PO Phosphorus monoxide rP=O 1.476   1.485 0.009 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.661 0.009 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.009 1 2
H2Se Hydrogen selenide rSeH 1.460   1.469 0.009 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.864 0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.934 0.009 1 4
BrO Bromine monoxide rOBr 1.718   1.728 0.010 1 2
BeCl beryllium monochloride rBeCl 1.797   1.807 0.010 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.441 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.520 0.010 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.763 0.010 1 2
BS boron sulfide rBS 1.609   1.620 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.945 0.011 1 2
MgO magnesium oxide rMgO 1.749   1.760 0.011 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.255 0.012 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.708 0.013 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.074 0.013 1 2
PF2 Phosphorus difluoride rPF 1.579   1.592 0.013 1 2
SF Monosulfur monofluoride rSF 1.599   1.612 0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.942 0.013 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.722 0.013 1 3
P2 Phosphorus diatomic rP#P 1.893   1.907 0.014 1 2
SSO Disulfur monoxide rS=S 1.884   1.898 0.014 2 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.642 0.014 1 2
SiH3F monofluorosilane rSiF 1.595   1.609 0.014 1 2
MgH magnesium monohydride rMgH 1.730   1.744 0.015 1 2
S2 Sulfur diatomic rS=S 1.889   1.904 0.015 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.691 0.015 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.751 0.015 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.610 0.015 1 2
BeS beryllium sulfide rBe=S 1.742   1.757 0.016 1 2
LiOH lithium hydroxide rLiO 1.582   1.598 0.016 1 2
SCl sulfur monochloride rSCl 1.975   1.992 0.016 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.776 0.017 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.084 0.017 1 2
AlS Aluminum sulfide rAlS 2.029   2.046 0.017 1 2
C3O2 Carbon suboxide rC=O 1.146   1.163 0.017 2 4
Cl2 Chlorine diatomic rClCl 1.988   2.006 0.018 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
SiF silicon monofluoride rSiF 1.604   1.622 0.018 1 2
GeH germylidene rGeH 1.588   1.606 0.018 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.155 0.019 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.609 0.019 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.292 0.020 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.041 0.021 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.188 0.022 1 2
LiO lithium oxide rLiO 1.688   1.710 0.022 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.677 0.022 1 2
Br2 Bromine diatomic rBrBr 2.281   2.304 0.023 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.186 0.023 1 2
As4 Arsenic tetramer rAsAs 2.435   2.458 0.023 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.587 0.024 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.539 0.024 1 3
MgS magnesium sulfide rMgS 2.143   2.168 0.025 1 2
CuH Copper monohydride rCuH 1.463   1.489 0.026 1 2
GeO Germanium monoxide rOGe 1.625   1.652 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.742 0.028 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.200 0.030 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.775 0.030 1 2
Li2 Lithium diatomic rLiLi 2.673   2.705 0.032 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.921 0.035 1 2
CaO Calcium monoxide rOCa 1.822   1.859 0.037 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.401 0.040 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.817 0.043 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.398 0.046 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.549 0.047 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.982 0.057 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.587 0.057 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.793 0.062 1 2
NaLi lithium sodium rLiNa 2.889   2.954 0.065 1 2
GeF Germanium monofluoride rFGe 1.745   1.814 0.069 1 2
C4H10O Methyl propyl ether rCH 1.099   1.410 0.311 1 2
203 molecules.