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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)/6-31+G**

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
HClO4 perchloric acid rOCl 1.641 ±0.002 1.457 -0.184 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.010 -0.068 1 2
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.298 -0.022 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.271 -0.021 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
HS+ sulfur monohydride cation rSH 1.374   1.359 -0.015 1 2
LiOH lithium hydroxide rOH 0.969   0.955 -0.014 1 3
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.461 -0.014 1 2
B2H6 Diborane rBH 1.200   1.186 -0.014 1 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.522 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.662 -0.011 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.515 -0.010 1 3
CH3CH2CHO Propanal rCH 1.115   1.107 -0.008 3 10
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.337 -0.007 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.308 -0.007 1 2
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.005 1 3
H2Se Hydrogen selenide rSeH 1.460   1.455 -0.005 1 2
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH2CO Ketene rCH 1.083   1.079 -0.004 1 4
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.476 -0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.445 -0.003 1 2
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.522 -0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
BH Boron monohydride rBH 1.232   1.229 -0.003 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.326 -0.003 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.707 -0.002 1 3
BH3 boron trihydride rBH 1.190   1.188 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.971 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.001 2 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.420 -0.001 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.510 -0.001 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.595 -0.001 2 5
BCl boron monochloride rBCl 1.719 ±0.000 1.719 -0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.459 -0.001 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.274 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.274 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
CH3NC methyl isocyanide rCH 1.094   1.095 0.001 1 4
DS Mercapto-d rSD 1.341   1.342 0.002 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.328 0.002 1 2
SiH2F2 difluorosilane rSiH 1.462   1.463 0.002 1 4
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
SiH Silylidyne rSiH 1.520   1.522 0.002 1 2
CH Methylidyne rCH 1.120   1.122 0.002 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
HS- mercapto anion rSH 1.343   1.346 0.003 1 2
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.094 0.003 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.003 1 3
AlH aluminum monohydride rAlH 1.648   1.651 0.003 1 2
GeH germylidene rGeH 1.588   1.591 0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.004 1 3
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
H2O Water rOH 0.958 ±0.000 0.963 0.006 1 2
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
NH Imidogen rNH 1.036   1.043 0.006 1 2
OH- hydroxide anion rOH 0.964   0.971 0.007 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.702 0.007 1 3
DO Hydroxyl-d rDO 0.970   0.977 0.007 1 2
OH Hydroxyl radical rOH 0.970   0.977 0.008 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.925 0.008 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.434 0.008 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.951 0.009 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.090 0.009 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.506 0.009 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.685 0.009 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.263 0.010 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.563 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.339 0.010 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.778 0.011 1 4
HNO3 Nitric acid rNO 1.406   1.418 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.402 0.014 1 4
OCSe Carbonyl selenide rC=O 1.159   1.173 0.014 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.168 0.015 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.530 0.015 1 3
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
ClCN chlorocyanogen rC#N 1.161   1.176 0.016 2 3
NSe Nitrogen monoselenide rN=Se 1.652   1.668 0.016 1 2
N3 azide radical rNN 1.181   1.197 0.016 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.240 0.016 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.793 0.016 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
BO boron monoxide rB=O 1.205   1.221 0.016 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.132 0.017 1 2
H2CS Thioformaldehyde rC=S 1.611   1.628 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.017 1 2
C2H2 Acetylene rC#C 1.203   1.220 0.017 1 2
MgH magnesium monohydride rMgH 1.730   1.747 0.017 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.197 0.017 1 3
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
BeS beryllium sulfide rBe=S 1.742   1.760 0.018 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.521 0.019 1 2
CH2CO Ketene rC=O 1.162   1.181 0.019 2 3
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.185 0.019 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.148 0.020 1 2
ClCN chlorocyanogen rCCl 1.629   1.650 0.021 1 2
PN Phosphorus mononitride rP#N 1.491   1.512 0.021 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.083 0.022 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.951 0.022 1 2
N2 Nitrogen diatomic rN#N 1.098   1.120 0.022 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.350 0.022 1 3
NO+ nitric oxide cation rN=O 1.066   1.088 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.923 0.023 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.948 0.023 1 4
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.953 0.023 2 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.374 0.023 1 4
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.090 0.023 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.491 0.024 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.291 0.024 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.665 0.025 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.026 1 2
CF Fluoromethylidyne rCF 1.276   1.302 0.026 1 2
As4 Arsenic tetramer rAsAs 2.435   2.461 0.026 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.961 0.027 1 2
P2 Phosphorus diatomic rP#P 1.893   1.921 0.028 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.742 0.028 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.185 0.028 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.605 0.028 1 5
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.192 0.028 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.636 0.029 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.382 0.029 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.539 0.029 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.561 0.031 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.082 0.031 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.886 0.031 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.628 0.032 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.778 0.033 1 2
C3O2 Carbon suboxide rC=C 1.251   1.284 0.033 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.549 0.033 4 5
C3O2 Carbon suboxide rC=O 1.146   1.179 0.033 2 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.629 0.034 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.306 0.034 1 2
MgS magnesium sulfide rMgS 2.143   2.177 0.034 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.921 0.035 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.772 0.036 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
LiOH lithium hydroxide rLiO 1.582   1.618 0.036 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.735 0.037 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.571 0.037 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.203 0.037 1 2
SiH3F monofluorosilane rSiF 1.595   1.634 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.686 0.040 1 2
SO Sulfur monoxide rS=O 1.481   1.521 0.040 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.605 0.041 1 2
SSO Disulfur monoxide rS=S 1.884   1.925 0.041 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.042 1 2
MgO magnesium oxide rMgO 1.749   1.791 0.042 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.064 0.043 1 2
F2 Fluorine diatomic rFF 1.412   1.455 0.043 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.803 0.044 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.634 0.044 1 2
SSO Disulfur monoxide rS=O 1.456   1.501 0.045 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.476 0.045 1 2
PF2 Phosphorus difluoride rPF 1.579   1.626 0.047 1 2
GeO Germanium monoxide rOGe 1.625   1.672 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.594 0.049 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.824 0.049 1 2
SF Monosulfur monofluoride rSF 1.599   1.649 0.050 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.679 0.051 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.188 0.052 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.979 0.053 1 2
BrO Bromine monoxide rOBr 1.718   1.772 0.054 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.043 0.055 1 2
Br2 Bromine diatomic rBrBr 2.281   2.336 0.055 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.786 0.055 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.723 0.058 1 2
GeF Germanium monofluoride rFGe 1.745   1.806 0.061 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.468 0.064 1 4
Li2 Lithium diatomic rLiLi 2.673   2.738 0.065 1 2
NaLi lithium sodium rLiNa 2.889   2.956 0.067 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.316 0.074 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.043 0.076 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.075 0.099 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.125 0.123 1 2
CaCl calcium monochloride rClCa 2.437   2.569 0.132 1 2
CaO Calcium monoxide rOCa 1.822   1.979 0.157 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.709 0.295 1 2
C4H10O Methyl propyl ether rCH 1.099   1.422 0.323 1 2
222 molecules.