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Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2H2O2 Ethanedial rCH 1.132   1.098 -0.034 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.744 -0.032 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.238 -0.027 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
BeH beryllium monohydride rBeH 1.343   1.321 -0.022 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.514 -0.021 1 2
LiOH lithium hydroxide rOH 0.969   0.948 -0.021 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.457 -0.018 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.513 -0.017 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
As4 Arsenic tetramer rAsAs 2.435   2.420 -0.015 1 2
GeH germylidene rGeH 1.588   1.573 -0.015 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.408 -0.013 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.279 -0.013 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.584 -0.012 2 5
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.012 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.341 -0.012 1 2
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.437 -0.011 1 2
B2H6 Diborane rBH 1.320   1.309 -0.011 1 3
NaLi lithium sodium rLiNa 2.889   2.878 -0.011 1 2
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.010 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.500 -0.010 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.080 -0.010 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.515 -0.010 1 2
CH Methylidyne rCH 1.120   1.110 -0.010 1 2
BH Boron monohydride rBH 1.232   1.223 -0.009 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.522 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.009 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.406 -0.008 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.665 -0.008 1 2
H2Se Hydrogen selenide rSeH 1.460   1.452 -0.008 1 2
CH2CO Ketene rCH 1.083   1.075 -0.008 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.918 -0.007 1 4
C2H Ethynyl radical rC#C 1.217   1.210 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.508 -0.006 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.491 -0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.519 -0.006 1 3
CH3NO nitrosomethane rCH 1.094   1.088 -0.006 1 4
CH3CH2SH ethanethiol rCH 1.095   1.090 -0.005 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.591 -0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.078 -0.004 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.073 -0.004 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.930 -0.004 1 2
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
MgH magnesium monohydride rMgH 1.730   1.726 -0.003 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.592 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.091 -0.003 1 5
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
CH3CH2SH ethanethiol rCH 1.090   1.087 -0.003 2 7
LiOH lithium hydroxide rLiO 1.582   1.579 -0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.156 -0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.751 -0.002 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.465 -0.002 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.251 -0.002 1 2
CF Fluoromethylidyne rCF 1.276   1.274 -0.002 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.169 -0.002 1 2
CH3CH2SH ethanethiol rCH 1.092   1.090 -0.002 1 5
CH3CCH propyne rCH 1.060   1.058 -0.002 3 4
N3 azide radical rNN 1.181   1.180 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.179 -0.001 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.758 -0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.314 0.000 1 2
SiH3Cl chlorosilane rSiH 1.475   1.475 0.000 1 3
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
NO+ nitric oxide cation rN=O 1.066   1.066 0.000 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.695 0.000 1 3
HS Mercapto radical rSH 1.341   1.341 0.000 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.709 0.000 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.731 0.000 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.154 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.000 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.855 0.000 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.000 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
HS- mercapto anion rSH 1.343   1.344 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.972 0.001 1 3
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.158 0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.001 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.641 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.424 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.002 1 3
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
BrO Bromine monoxide rOBr 1.718   1.719 0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.209 0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.002 1 2
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
N2 Nitrogen diatomic rN#N 1.098   1.100 0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.507 0.003 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.739 0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.081 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.180 0.003 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.167 0.003 1 2
GeF Germanium monofluoride rFGe 1.745   1.749 0.003 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.132 0.004 1 2
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
HO2 Hydroperoxy radical rOO 1.331   1.335 0.004 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.611 0.004 1 2
LiO lithium oxide rLiO 1.688   1.692 0.004 1 2
SiH2F2 difluorosilane rSiH 1.462   1.466 0.004 1 4
NSe Nitrogen monoselenide rN=Se 1.652   1.656 0.005 1 2
C2 Carbon diatomic rC=C 1.243   1.247 0.005 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.005 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
BN boron nitride rB=N 1.325   1.330 0.005 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.171 0.005 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.356 0.006 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.026 0.006 1 2
FO Oxygen monofluoride rFO 1.354   1.360 0.006 1 2
BO boron monoxide rB=O 1.205   1.211 0.006 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.006 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.672 0.007 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.933 0.007 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.704 0.007 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.008 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.008 1 2
C2H Ethynyl radical rCH 1.047   1.056 0.010 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.022 0.010 1 2
AlC Aluminum carbide rC=Al 1.955   1.966 0.011 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.372 0.011 1 2
Br2 Bromine diatomic rBrBr 2.281   2.293 0.011 1 2
GeO Germanium monoxide rOGe 1.625   1.636 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.658 0.012 1 2
PN Phosphorus mononitride rP#N 1.491   1.503 0.013 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.510 0.013 1 2
PF2 Phosphorus difluoride rPF 1.579   1.592 0.013 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.577 0.013 1 2
SF Monosulfur monofluoride rSF 1.599   1.613 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.608 0.013 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.559 0.014 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.014 1 2
SiF silicon monofluoride rSiF 1.604   1.620 0.016 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.079 0.017 1 2
SO Sulfur monoxide rS=O 1.481   1.498 0.017 1 2
PO Phosphorus monoxide rP=O 1.476   1.493 0.017 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
PS phosphorus sulfide rP=S 1.900   1.918 0.018 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.948 0.019 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.675 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.088 0.021 1 2
S2 Sulfur diatomic rS=S 1.889   1.910 0.021 1 2
SSO Disulfur monoxide rS=O 1.456   1.478 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.012 0.025 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
SSO Disulfur monoxide rS=S 1.884   1.910 0.026 2 3
CFCl chlorofluoromethylene rCCl 1.714   1.746 0.032 1 3
179 molecules.