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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
LiOH lithium hydroxide rOH 0.969   0.952 -0.018 1 3
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.522 -0.013 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.308 -0.013 1 2
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.464 -0.011 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.004 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.282 -0.010 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.111 -0.008 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.967 -0.006 1 2
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.416 -0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
HS+ sulfur monohydride cation rSH 1.374   1.369 -0.005 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.005 1 3
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
C2H Ethynyl radical rC#C 1.217   1.212 -0.004 1 2
CH2CO Ketene rCH 1.083   1.079 -0.004 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.928 -0.004 1 2
GeH germylidene rGeH 1.588   1.585 -0.003 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.445 -0.003 1 2
CH3NO nitrosomethane rCH 1.094   1.091 -0.003 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.464 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.095   1.092 -0.003 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.088 -0.003 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.509 -0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
H2Se Hydrogen selenide rSeH 1.460   1.459 -0.001 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.524 -0.001 1 3
HOBr Hypobromous acid rBrO 1.834   1.833 -0.001 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.153 -0.001 1 2
C4H8 cyclobutane rCH 1.093   1.093 -0.001 1 5
NH3BF3 Amminetrifluoroboron rBN 1.673   1.673 0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.344 0.000 2 3
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
CH3CH2SH ethanethiol rCH 1.090   1.090 0.000 2 7
CH3CH2SH ethanethiol rCH 1.092   1.093 0.001 1 5
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH2NN diazomethane rCH 1.075   1.076 0.001 1 4
HNO3 Nitric acid rNO 1.406   1.407 0.001 1 2
OCSe Carbonyl selenide rC=O 1.159   1.160 0.001 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
CH Methylidyne rCH 1.120   1.122 0.002 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.255 0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.478 0.002 1 3
N3 azide radical rNN 1.181   1.183 0.002 1 2
CH2NN diazomethane rC=N 1.300   1.302 0.002 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.928 0.003 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.003 1 3
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.183 0.003 1 3
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
BH Boron monohydride rBH 1.232   1.235 0.003 1 2
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
NO+ nitric oxide cation rN=O 1.066   1.069 0.003 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.003 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.710 0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.974 0.004 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
HCl+ hydrogen chloride cation rHCl 1.315   1.318 0.004 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.119 0.004 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.518 0.004 1 3
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
OH Hydroxyl radical rOH 0.970   0.974 0.004 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.276 0.004 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.004 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
CH2NN diazomethane rN=N 1.139   1.144 0.005 2 3
CF Fluoromethylidyne rCF 1.276   1.281 0.005 1 2
FO Oxygen monofluoride rFO 1.354   1.359 0.005 1 2
HS Mercapto radical rSH 1.341   1.346 0.005 1 2
O2+ diatomic oxygen cation rOO 1.116   1.122 0.005 1 2
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
O2 Oxygen diatomic rO=O 1.208   1.213 0.006 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.765 0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.645 0.006 1 2
HS- mercapto anion rSH 1.343   1.349 0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
BeH beryllium monohydride rBeH 1.343   1.349 0.006 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
F2 Fluorine diatomic rFF 1.412   1.418 0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.441 0.006 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.738 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.614 0.007 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.092 0.007 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.716 0.007 1 3
HO2 Hydroperoxy radical rOO 1.331   1.337 0.007 1 2
PH phosphorus monohydride rPH 1.422   1.429 0.007 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.333 0.007 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.359 0.007 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.702 0.007 1 3
BrO Bromine monoxide rOBr 1.718   1.725 0.007 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.093 0.007 1 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.700 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.008 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.512 0.008 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.008 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.336 0.008 1 3
NF nitrogen fluoride rNF 1.317   1.325 0.008 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.275 0.008 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.468 0.008 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.185 0.008 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.783 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
BF3 Borane, trifluoro- rBF 1.307   1.315 0.008 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.660 0.008 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.165 0.008 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.359 0.008 1 4
GeF Germanium monofluoride rFGe 1.745   1.754 0.009 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.745 0.009 1 2
SiH Silylidyne rSiH 1.520   1.529 0.009 1 2
SiH2F2 difluorosilane rSiH 1.462   1.470 0.009 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.675 0.009 1 2
SiC silicon monocarbide rCSi 1.722   1.731 0.009 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.706 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
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
BN boron nitride rB=N 1.325   1.335 0.010 1 2
BO boron monoxide rB=O 1.205   1.215 0.010 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.088 0.011 1 2
B2 Boron diatomic rBB 1.590   1.601 0.011 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.731 0.011 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.709 0.011 1 3
GeO Germanium monoxide rOGe 1.625   1.637 0.012 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.542 0.012 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.688 0.012 1 2
H2CS Thioformaldehyde rC=S 1.611   1.623 0.012 1 2
BeF Beryllium monofluoride rBeF 1.361   1.374 0.013 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.453 0.013 1 2
As2 Arsenic diatomic rAs#As 2.103   2.116 0.013 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.180 0.014 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.178 0.014 1 2
BeO beryllium oxide rBe=O 1.331   1.346 0.015 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.610 0.015 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.751 0.015 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.661 0.015 1 2
MgH magnesium monohydride rMgH 1.730   1.745 0.016 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.104 0.016 2 7
SF Monosulfur monofluoride rSF 1.599   1.616 0.016 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.561 0.016 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.514 0.017 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.029 0.017 1 2
PN Phosphorus mononitride rP#N 1.491   1.508 0.017 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.017 1 2
PF2 Phosphorus difluoride rPF 1.579   1.597 0.017 1 2
PO- phosphorus monoxide anion rOP 1.540   1.557 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.018 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.603 0.018 1 3
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.646 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.613 0.018 1 2
LiOH lithium hydroxide rLiO 1.582   1.600 0.018 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.671 0.019 1 2
BeCl beryllium monochloride rBeCl 1.797   1.816 0.019 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.529 0.019 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.795 0.020 1 2
SiF silicon monofluoride rSiF 1.604   1.625 0.020 1 2
C3O2 Carbon suboxide rC=O 1.146   1.166 0.020 2 4
PO Phosphorus monoxide rP=O 1.476   1.496 0.020 1 2
BeS beryllium sulfide rBe=S 1.742   1.762 0.021 1 2
SO Sulfur monoxide rS=O 1.481   1.502 0.021 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.522 0.021 1 2
CuH Copper monohydride rCuH 1.463   1.484 0.021 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.072 0.022 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.612 0.022 1 2
Br2 Bromine diatomic rBrBr 2.281   2.303 0.022 1 2
P2 Phosphorus diatomic rP#P 1.893   1.916 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
LiO lithium oxide rLiO 1.688   1.712 0.024 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.057 0.024 1 4
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.849 0.024 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.160 0.024 1 2
SSO Disulfur monoxide rS=O 1.456   1.480 0.024 1 2
PS phosphorus sulfide rP=S 1.900   1.924 0.024 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.954 0.025 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.025 1 2
AlC Aluminum carbide rC=Al 1.955   1.980 0.025 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.026 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.088 0.026 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.590 0.026 1 2
S2 Sulfur diatomic rS=S 1.889   1.916 0.027 1 2
Li2 Lithium diatomic rLiLi 2.673   2.700 0.027 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.048 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.814 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.042 0.029 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.294 0.029 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.097 0.030 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
SSO Disulfur monoxide rS=S 1.884   1.915 0.030 2 3
MgS magnesium sulfide rMgS 2.143   2.173 0.031 1 2
SCl sulfur monochloride rSCl 1.975   2.006 0.031 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.020 0.032 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.753 0.039 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.927 0.041 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.413 0.052 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.555 0.053 1 2
NaLi lithium sodium rLiNa 2.889   2.951 0.062 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.997 0.071 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.281 0.241 1 3
232 molecules.