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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.099 -0.431 5 13
LiO lithium oxide rLiO 1.688   1.592 -0.096 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.001 -0.077 1 2
C2H2O2 Ethanedial rCH 1.132   1.110 -0.022 1 3
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
HeH+ Helium hydride cation rHHe 0.790   0.772 -0.018 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.313 -0.016 1 4
CH3CH2CH2CH3 Butane rCH 1.117   1.102 -0.015 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.000 -0.014 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.456 -0.011 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.313 -0.008 1 2
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.575 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.089 -0.001 1 3
HO2 Hydroperoxy radical rOO 1.331   1.330 0.000 1 2
PO Phosphorus monoxide rP=O 1.476   1.476 0.000 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 0.000 1 2
CH3CH2CHO Propanal rCH 1.115   1.115 0.000 3 10
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 4
HS+ sulfur monohydride cation rSH 1.374   1.375 0.000 1 2
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.154 0.001 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.293 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
HNO3 Nitric acid rNO 1.406   1.407 0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 0.001 1 2
CH3CHO Acetaldehyde rCH 1.114   1.115 0.001 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.091 0.001 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.746 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.092 0.001 1 2
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
CH2CO Ketene rCH 1.083   1.084 0.001 1 4
HO2 Hydroperoxy radical rOH 0.971   0.972 0.001 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
OCSe Carbonyl selenide rC=O 1.159   1.160 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.738 0.002 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.002 1 2
C2H Ethynyl radical rC#C 1.217   1.219 0.002 1 2
C2H2O2 Ethanedial rCC 1.526   1.528 0.002 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.528 0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
O2 Oxygen diatomic rO=O 1.208   1.210 0.003 1 2
DO Hydroxyl-d rDO 0.970   0.973 0.003 1 2
OH Hydroxyl radical rOH 0.970   0.973 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
NF nitrogen fluoride rNF 1.317   1.321 0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.529 0.004 1 3
FO Oxygen monofluoride rFO 1.354   1.358 0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.089 0.004 1 2
CF Fluoromethylidyne rCF 1.276   1.280 0.004 1 2
SiN Silicon nitride rSiN 1.575   1.579 0.004 1 2
CH3NO nitrosomethane rCH 1.092   1.097 0.005 1 5
CrH Chromium hydride rHCr 1.655 ±0.001 1.660 0.005 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.269 0.005 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.724 0.005 1 2
B2H6 Diborane rBH 1.320   1.325 0.005 1 3
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
C4H8 cyclobutane rCH 1.093   1.099 0.005 1 5
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.569 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.529 0.006 1 2
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
CH3I methyl iodide rCH 1.084 ±0.003 1.090 0.006 1 3
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.088 0.006 1 4
C2H5I Ethyl iodide rHC 1.093   1.099 0.006 2 6
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
NO+ nitric oxide cation rN=O 1.066   1.072 0.006 1 2
SiH3Cl chlorosilane rSiH 1.475   1.481 0.007 1 3
SiH3F monofluorosilane rSiH 1.476   1.483 0.007 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.007 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.680 0.007 1 2
BO boron monoxide rB=O 1.205   1.211 0.007 1 2
CH2CO Ketene rC=O 1.162   1.169 0.007 2 3
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
NH Imidogen rNH 1.036   1.043 0.007 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.358 0.007 1 4
BeCl beryllium monochloride rBeCl 1.797   1.805 0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.488 0.008 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.336 0.008 1 3
N3 azide radical rNN 1.181   1.189 0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.100 0.008 1 3
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
CH3CH2CHO Propanal rCC 1.509   1.517 0.008 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.008 1 2
BF3 Borane, trifluoro- rBF 1.307   1.315 0.008 1 2
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.262 0.009 1 2
CP Carbon monophosphide rC#P 1.562   1.571 0.009 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.338 0.009 1 2
BH3 boron trihydride rBH 1.190   1.199 0.009 1 2
P2H4 Diphosphine rPH 1.417   1.426 0.009 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.010 1 2
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.354 0.010 2 3
MgOH magnesium hydroxide rOH 0.940   0.950 0.010 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.606 0.010 2 5
SiH+ silicon monohydride cation rSiH 1.504   1.514 0.010 1 2
CH Methylidyne rCH 1.120   1.130 0.010 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.453 0.010 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.564 0.011 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.588 0.011 1 5
P2H4 Diphosphine rPH 1.414   1.425 0.011 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.095 0.011 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.171 0.011 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.658 0.011 1 2
C2H3 vinyl rCH 1.085   1.097 0.012 2 4
SiH2F2 difluorosilane rSiH 1.462   1.473 0.012 1 4
N2 Nitrogen diatomic rN#N 1.098   1.109 0.012 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.472 0.012 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.780 0.013 1 4
C2H2 Acetylene rC#C 1.203   1.215 0.013 1 2
PN Phosphorus mononitride rP#N 1.491   1.505 0.014 1 2
BeO beryllium oxide rBe=O 1.331   1.345 0.014 1 2
C3H6 Cyclopropane rCC 1.501   1.515 0.014 1 2
OH- hydroxide anion rOH 0.964   0.978 0.014 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.956 0.014 1 2
H2CS Thioformaldehyde rC=S 1.611   1.625 0.015 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.341 0.015 1 2
BS boron sulfide rBS 1.609   1.624 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
AlS Aluminum sulfide rAlS 2.029   2.044 0.015 1 2
BH Boron monohydride rBH 1.232   1.247 0.015 1 2
AlH aluminum monohydride rAlH 1.648   1.663 0.015 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.525 0.015 1 2
PS phosphorus sulfide rP=S 1.900   1.916 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.016 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.016 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.509 0.016 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.016 1 2
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.946 0.016 1 2
C10H8 naphthalene rC:C 1.410   1.426 0.016 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.794 0.017 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.017 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.514 0.017 1 2
BeS beryllium sulfide rBe=S 1.742   1.759 0.017 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.292 0.017 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.292 0.017 1 2
HS Mercapto radical rSH 1.341   1.358 0.017 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.713 0.018 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.771 0.018 1 2
DS Mercapto-d rSD 1.341   1.358 0.018 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.515 0.018 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.985 0.018 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.944 0.019 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.728 0.019 1 3
P2 Phosphorus diatomic rP#P 1.893   1.913 0.019 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.945 0.019 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.953 0.019 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
BeH beryllium monohydride rBeH 1.343   1.363 0.020 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.627 0.020 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.469 0.021 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.697 0.021 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.496 0.021 1 2
C3O2 Carbon suboxide rC=O 1.146   1.167 0.021 2 4
SiH3F monofluorosilane rSiF 1.595   1.616 0.021 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.673 0.021 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.998 0.022 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.088 0.022 1 4
SiF silicon monofluoride rSiF 1.604   1.627 0.022 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.953 0.023 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.618 0.023 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.558 0.023 1 2
HS- mercapto anion rSH 1.343   1.366 0.023 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.090 0.023 1 2
C2H Ethynyl radical rCH 1.047   1.070 0.023 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.614 0.024 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.558 0.024 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
MgOH magnesium hydroxide rMgO 1.767   1.791 0.024 1 2
Si2 Silicon diatomic rSiSi 2.246   2.270 0.024 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.440 0.025 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.387 0.026 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.681 0.026 1 2
GeO Germanium monoxide rOGe 1.625   1.651 0.026 1 2
CCl carbon monochloride rCCl 1.649   1.676 0.026 1 2
PF2 Phosphorus difluoride rPF 1.579   1.606 0.026 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.666 0.026 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.019 0.027 1 2
MgO magnesium oxide rMgO 1.749   1.776 0.027 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.801 0.027 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.299 0.027 1 2
MgCl magnesium monochloride rMgCl 2.199   2.226 0.027 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.420 0.028 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.459 0.028 1 2
H2Se Hydrogen selenide rSeH 1.460   1.489 0.029 1 2
PF phosphorus monofluoride rFP 1.593   1.622 0.029 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.041 0.029 1 2
SSO Disulfur monoxide rS=O 1.456   1.486 0.030 1 2
SO Sulfur monoxide rS=O 1.481   1.511 0.030 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.541 0.030 1 2
F2 Fluorine diatomic rFF 1.412   1.442 0.030 1 2
C3O2 Carbon suboxide rC=C 1.251   1.282 0.031 1 2
MgF Magnesium monofluoride rMgF 1.750   1.781 0.031 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.452 0.031 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.677 0.031 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.628 0.032 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.168 0.032 1 2
MgS magnesium sulfide rMgS 2.143   2.176 0.033 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.578 0.033 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.536 0.033 1 2
GeH germylidene rGeH 1.588   1.623 0.035 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.550 0.035 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.199 0.035 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.633 0.037 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.195 0.038 1 2
MgH magnesium monohydride rMgH 1.730   1.768 0.038 1 2
SF Monosulfur monofluoride rSF 1.599   1.638 0.038 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.579 0.040 1 5
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.672 0.040 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.738 0.040 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.092 0.040 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.393 0.041 1 2
PCl phosphorus chloride rPCl 2.018   2.059 0.042 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.651 0.042 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.929 0.042 1 2
SSO Disulfur monoxide rS=S 1.884   1.927 0.043 2 3
CFCl chlorofluoromethylene rCCl 1.714   1.758 0.044 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.211 0.045 1 2
As4 Arsenic tetramer rAsAs 2.435   2.482 0.047 1 2
Cu2 Copper diatomic rCuCu 2.220   2.267 0.047 1 2
CaCl calcium monochloride rClCa 2.437   2.484 0.048 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.291 0.048 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.782 0.051 1 2
NaLi lithium sodium rLiNa 2.889   2.941 0.052 1 2
Br2 Bromine diatomic rBrBr 2.281   2.333 0.052 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.718 0.052 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.192 0.056 1 2
GeF Germanium monofluoride rFGe 1.745   1.802 0.057 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.138 0.057 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.816 0.057 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.060 0.058 1 2
SCl sulfur monochloride rSCl 1.975   2.034 0.058 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.689 0.060 1 2
BrO Bromine monoxide rOBr 1.718   1.779 0.061 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.531 0.062 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.776 0.063 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.052 0.064 1 2
IF Iodine monofluoride rFI 1.910   1.979 0.069 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.392 0.071 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.607 0.077 1 2
I2 Iodine diatomic rII 2.665   2.744 0.078 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.707 0.104 1 3
CaO Calcium monoxide rOCa 1.822   2.017 0.195 1 2
C4H10O Methyl propyl ether rCH 1.099   1.413 0.314 1 2
275 molecules.