return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths

Average Bond Length Differences by Model Chemistry

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

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.001 -0.076 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.511 -0.023 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.509 -0.021 1 2
GeH germylidene rGeH 1.588   1.568 -0.020 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.457 -0.018 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.336 -0.017 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.013 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.080 -0.010 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.010 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.501 -0.010 1 2
CH Methylidyne rCH 1.120   1.111 -0.009 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.765 -0.009 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
H2Se Hydrogen selenide rSeH 1.460   1.452 -0.008 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.587 -0.008 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.917 -0.008 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.008 1 2
CH2CO Ketene rCH 1.083   1.075 -0.007 1 4
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.518 -0.007 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.590 -0.006 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.928 -0.006 1 2
GeF Germanium monofluoride rFGe 1.745   1.739 -0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.754 -0.005 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
CH3CH2SH ethanethiol rCH 1.095   1.090 -0.005 1 4
NaLi lithium sodium rLiNa 2.889   2.884 -0.005 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.727 -0.004 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.160 -0.004 1 2
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
OCSe Carbonyl selenide rC=O 1.159   1.156 -0.003 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.511 -0.003 1 3
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.750 -0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.154 -0.003 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.167 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.090   1.087 -0.003 2 7
C2H2+ acetylene cation rCH 1.077 ±0.005 1.074 -0.003 1 3
BrO Bromine monoxide rOBr 1.718   1.715 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.092   1.090 -0.002 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.251 -0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.638 -0.001 1 2
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.154 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 0.000 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.695 0.000 1 3
CH3CCH propyne rCH 1.060   1.060 0.000 3 4
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
H2O Water rOH 0.958 ±0.000 0.959 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.209 0.002 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.023 0.003 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.003 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.610 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.858 0.003 1 2
SiH Silylidyne rSiH 1.520   1.524 0.004 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.771 0.004 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.132 0.004 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.004 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.170 0.004 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.356 0.005 1 4
SiH2F2 difluorosilane rSiH 1.462   1.467 0.005 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.703 0.006 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
GeO Germanium monoxide rOGe 1.625   1.633 0.008 1 2
MgH magnesium monohydride rMgH 1.730   1.738 0.008 1 2
H2CS Thioformaldehyde rC=S 1.611   1.619 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.654 0.008 1 2
Br2 Bromine diatomic rBrBr 2.281   2.290 0.009 1 2
SF Monosulfur monofluoride rSF 1.599   1.610 0.011 1 2
SiH3F monofluorosilane rSiF 1.595   1.606 0.011 1 2
PF2 Phosphorus difluoride rPF 1.579   1.591 0.011 1 2
PN Phosphorus mononitride rP#N 1.491   1.503 0.012 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.063 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.558 0.013 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.150 0.014 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.076 0.015 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.670 0.015 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.606 0.016 1 2
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
SO Sulfur monoxide rS=O 1.481   1.498 0.016 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.526 0.017 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.086 0.019 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.948 0.019 1 2
S2 Sulfur diatomic rS=S 1.889   1.910 0.021 1 2
SSO Disulfur monoxide rS=O 1.456   1.478 0.021 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.011 0.023 1 2
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
116 molecules.