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Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.107 -0.423 5 13
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.101 -0.025 3 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.912 -0.014 1 2
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.319 -0.010 1 4
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.255 -0.010 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.007 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.315 -0.005 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.100 -0.005 1 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.289 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.413 -0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.098 -0.001 1 6
ScH Scandium monohydride rScH 1.775 ±0.000 1.775 -0.001 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.479 -0.001 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.475 0.000 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.973 0.000 1 2
HeH+ Helium hydride cation rHHe 0.790   0.790 0.000 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.422 0.001 1 2
CH3CH2CHO Propanal rCH 1.103   1.104 0.001 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.472 0.001 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.106 0.004 1 6
HS+ sulfur monohydride cation rSH 1.374   1.379 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.536 0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.110 0.005 2 8
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
B2H6 Diborane rBH 1.200   1.205 0.005 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.520 0.005 5 6
HBr+ hydrogen bromide cation rHBr 1.448   1.454 0.006 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.515 0.007 1 2
HO2 Hydroperoxy radical rOH 0.971   0.978 0.007 1 3
CH3CH2CHO Propanal rCC 1.523   1.530 0.007 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.532 0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.026 0.007 2 6
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.099 0.008 3 9
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.533 0.008 1 3
CH3CH2CHO Propanal rCH 1.115   1.123 0.008 3 10
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.100 0.008 2 7
NH3BF3 Amminetrifluoroboron rBN 1.673   1.681 0.008 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.423 0.009 1 2
SiH3F monofluorosilane rSiH 1.476   1.485 0.009 1 3
H2Se Hydrogen selenide rSeH 1.460   1.469 0.009 1 2
O2 Oxygen diatomic rO=O 1.208   1.216 0.009 1 2
CH2CO Ketene rCH 1.083   1.092 0.009 1 4
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
CH3CHO Acetaldehyde rCH 1.114   1.124 0.010 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.354 0.010 2 3
CH2 Methylene rCH 1.085   1.095 0.010 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.190 0.010 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.361 0.010 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.101 0.010 1 2
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.010 1 2
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
H2CSe Selenoformaldehyde rHC 1.090   1.101 0.011 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.104 0.011 4 8
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.418 0.011 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.105 0.011 4 10
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.478 0.011 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.215 0.012 2 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.522 0.012 2 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.094 0.012 2 5
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.012 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.012 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.104 0.012 4 11
CH3NO nitrosomethane rCH 1.092   1.104 0.012 1 5
C4H8 cyclobutane rCH 1.093   1.106 0.013 1 5
B2H6 Diborane rBH 1.320   1.333 0.013 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.523 0.013 1 2
HO2 Hydroperoxy radical rOO 1.331   1.343 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.112 0.013 1 6
C5H8 Ethenylcyclopropane rCC 1.475   1.488 0.013 1 2
C4H8 cyclobutane rCH 1.091   1.104 0.013 1 6
NO Nitric oxide rN=O 1.154 ±0.000 1.167 0.013 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.099 0.014 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.014 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.289 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.114 0.014 3 8
CH2CHF Ethene, fluoro- rCH 1.082   1.096 0.014 1 4
SiH2F2 difluorosilane rSiH 1.462   1.476 0.015 1 4
CH2CO Ketene rC=O 1.162   1.177 0.015 2 3
C3H4 cyclopropene rCH 1.088   1.103 0.015 1 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.344 0.015 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.360 0.015 2 3
BeH beryllium monohydride rBeH 1.343   1.358 0.015 1 2
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
MgH magnesium monohydride rMgH 1.730   1.745 0.016 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.112 0.016 1 5
SiH+ silicon monohydride cation rSiH 1.504   1.520 0.016 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.769 0.016 1 2
CH3CHO Acetaldehyde rCH 1.086   1.102 0.016 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.105 0.016 4 10
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.476 0.016 1 2
N3 azide radical rNN 1.181   1.197 0.016 1 2
C2H Ethynyl radical rC#C 1.217   1.233 0.016 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.108 0.016 1 3
HS Mercapto radical rSH 1.341   1.357 0.016 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.950 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.103 0.017 1 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.017 1 2
BO boron monoxide rB=O 1.205   1.222 0.017 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.105 0.017 4 6
CF Fluoromethylidyne rCF 1.276   1.293 0.017 1 2
LiOH lithium hydroxide rLiO 1.582   1.599 0.017 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.100 0.018 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.960 0.018 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.095 0.018 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.095 0.018 1 3
CH3CCH propyne rCH 1.060   1.078 0.018 3 4
C3H4 cyclopropene rCH 1.072   1.090 0.018 2 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.754 0.018 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.665 0.018 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.533 0.019 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.097 0.019 3 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
SiH Silylidyne rSiH 1.520   1.539 0.019 1 2
H2 Hydrogen diatomic rHH 0.741   0.761 0.020 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.787 0.020 1 4
C2H3 vinyl rCH 1.085   1.105 0.020 2 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.273 0.020 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.945 0.020 1 4
PH phosphorus monohydride rPH 1.422   1.442 0.020 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.104 0.020 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.617 0.021 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.245 0.021 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.616 0.021 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.716 0.021 1 3
N2 Nitrogen diatomic rN#N 1.098   1.119 0.021 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.731 0.022 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.714 0.022 1 2
HS- mercapto anion rSH 1.343   1.365 0.022 1 2
OH- hydroxide anion rOH 0.964   0.986 0.022 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.519 0.022 1 2
CH Methylidyne rCH 1.120   1.142 0.022 1 2
BH Boron monohydride rBH 1.232   1.255 0.023 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.200 0.023 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.797 0.023 1 2
H2CS Thioformaldehyde rC=S 1.611   1.634 0.023 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.578 0.025 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.589 0.025 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.802 0.025 1 4
BN boron nitride rB=N 1.325   1.350 0.025 1 2
C2 Carbon diatomic rC=C 1.243   1.273 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
FO Oxygen monofluoride rFO 1.354   1.384 0.030 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.707 0.031 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.198 0.032 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.763 0.032 1 2
C2H Ethynyl radical rCH 1.047   1.079 0.032 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.111 0.033 1 2
GeF Germanium monofluoride rFGe 1.745   1.779 0.034 1 2
PN Phosphorus mononitride rP#N 1.491   1.525 0.034 1 2
As4 Arsenic tetramer rAsAs 2.435   2.469 0.034 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.387 0.035 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.688 0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.644 0.037 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.194 0.037 1 2
C5H8O Cyclopentanone rCC 1.504   1.541 0.037 2 3
GeO Germanium monoxide rOGe 1.625   1.662 0.038 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.089 0.038 1 2
LiO lithium oxide rLiO 1.688   1.727 0.039 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.679 0.040 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.203 0.040 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.052 0.040 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.777 0.041 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.687 0.041 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.402 0.041 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.075 0.042 1 4
C3O2 Carbon suboxide rC=C 1.251   1.293 0.042 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.540 0.043 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.974 0.044 1 2
F2 Fluorine diatomic rFF 1.412   1.457 0.045 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.712 0.046 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.901 0.046 1 2
AlC Aluminum carbide rC=Al 1.955   2.002 0.047 1 2
PS phosphorus sulfide rP=S 1.900   1.947 0.047 1 2
PO Phosphorus monoxide rP=O 1.476   1.524 0.048 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.645 0.049 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.559 0.049 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.116 0.049 1 2
S2 Sulfur diatomic rS=S 1.889   1.938 0.049 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.112 0.051 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.581 0.051 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.749 0.052 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.483 0.052 1 2
SO Sulfur monoxide rS=O 1.481   1.535 0.054 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.652 0.056 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.770 0.057 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.712 0.057 1 2
SSO Disulfur monoxide rS=O 1.456   1.514 0.058 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.817 0.058 1 2
SiH3F monofluorosilane rSiF 1.595   1.653 0.058 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.229 0.059 1 2
SF Monosulfur monofluoride rSF 1.599   1.659 0.059 1 2
Br2 Bromine diatomic rBrBr 2.281   2.341 0.060 1 2
PF2 Phosphorus difluoride rPF 1.579   1.640 0.060 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.081 0.061 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.775 0.061 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.606 0.061 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.198 0.062 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.603 0.064 1 5
SCl sulfur monochloride rSCl 1.975   2.039 0.064 1 2
SiF silicon monofluoride rSiF 1.604   1.670 0.065 1 2
NaLi lithium sodium rLiNa 2.889   2.954 0.065 1 2
SSO Disulfur monoxide rS=S 1.884   1.950 0.066 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.054 0.066 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.520 0.072 5 6
BrO Bromine monoxide rOBr 1.718   1.797 0.079 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.718 0.115 1 3
C4H10O Methyl propyl ether rCH 1.099   1.413 0.314 1 2
219 molecules.