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Average Bond Length Differences by Model Chemistry

Calculated at CISD/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.976 -0.101 1 2
PS phosphorus sulfide rP=S 1.900   1.846 -0.054 1 2
HNO3 Nitric acid rNO 1.406   1.354 -0.052 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 1.949 -0.046 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.288 -0.041 1 4
F2 Fluorine diatomic rFF 1.412   1.371 -0.041 1 2
TeO Tellurium monoxide rO=Te 1.825   1.785 -0.040 1 2
C2H2O2 Ethanedial rCH 1.132   1.093 -0.039 1 3
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.897 -0.038 1 2
As4 Arsenic tetramer rAsAs 2.435   2.399 -0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.575 -0.032 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.943 -0.031 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.086 -0.031 1 5
CN Cyano radical rC#N 1.172   1.142 -0.030 1 2
IF Iodine monofluoride rFI 1.910   1.882 -0.028 1 2
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.671 -0.027 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.619 -0.027 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.570 -0.026 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.132 -0.025 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.616 -0.023 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.919 -0.023 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.298 -0.023 1 2
OCSe Carbonyl selenide rC=O 1.159   1.137 -0.022 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.737 -0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.524 -0.021 1 4
CH3CH2CHO Propanal rCH 1.103   1.082 -0.021 1 6
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.611 -0.021 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.115 -0.021 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.133 -0.021 1 2
SSO Disulfur monoxide rS=S 1.884   1.864 -0.020 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.757 -0.020 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.146 -0.020 1 2
I2 Iodine diatomic rII 2.665   2.645 -0.020 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.309 -0.020 1 2
SSO Disulfur monoxide rS=O 1.456   1.436 -0.020 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.273 -0.019 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.590 -0.019 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.138 -0.019 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.954 -0.019 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.735 -0.019 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.142 -0.018 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.097 -0.018 1 2
CH3CH2CHO Propanal rCH 1.105   1.087 -0.018 2 8
TeH Telluryl radical rHTe 1.656 ±0.000 1.639 -0.017 1 2
CH3CH2CHO Propanal rCH 1.115   1.098 -0.017 3 10
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.611 -0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.997 -0.017 1 2
CH2NH Methanimine rCH 1.103   1.086 -0.017 1 3
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.635 -0.017 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.950 -0.017 1 3
ICl Iodine monochloride rClI 2.321 ±0.000 2.304 -0.017 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.459 -0.016 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.537 -0.016 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.408 -0.016 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.453 -0.016 1 2
CH3CHO Acetaldehyde rCH 1.114   1.098 -0.016 1 4
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.446 -0.016 1 2
PN Phosphorus mononitride rP#N 1.491   1.475 -0.015 1 2
HS+ sulfur monohydride cation rSH 1.374   1.359 -0.015 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.520 -0.015 1 2
GeO Germanium monoxide rOGe 1.625   1.610 -0.015 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.456 -0.015 1 2
NO+ nitric oxide cation rN=O 1.066   1.051 -0.015 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.510 -0.015 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.662 -0.014 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.686 -0.014 1 2
CH3CH2CHO Propanal rCH 1.096   1.082 -0.014 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.077 -0.014 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.004 -0.014 2 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.330 -0.014 2 3
SF Monosulfur monofluoride rSF 1.599   1.586 -0.013 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.077 -0.013 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.912 -0.013 1 4
ICN Cyanogen iodide rCI 1.992 ±0.000 1.979 -0.013 1 2
CH2CO Ketene rC=O 1.162   1.149 -0.013 2 3
H2CS Thioformaldehyde rC=S 1.611   1.598 -0.012 1 2
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
CH2CO Ketene rCH 1.083   1.070 -0.012 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.524 -0.012 1 2
SO Sulfur monoxide rS=O 1.481   1.469 -0.012 1 2
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.420 -0.012 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.520 -0.011 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.087 -0.011 2 6
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.636 -0.011 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.881 -0.011 1 2
PF2 Phosphorus difluoride rPF 1.579   1.568 -0.011 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.214 -0.011 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.421 -0.010 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.243 -0.010 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.318 -0.010 1 3
CF Fluoromethylidyne rCF 1.276   1.266 -0.010 1 2
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
CH3CH2CHO Propanal rCC 1.509   1.499 -0.010 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.075 -0.010 1 2
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.081 -0.009 2 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.342 -0.009 1 4
CH3CH2CHO Propanal rCC 1.523   1.514 -0.009 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.263 -0.009 1 2
C2H5I Ethyl iodide rHC 1.093   1.084 -0.009 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.440 -0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.073 -0.009 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.926 -0.008 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.687 -0.008 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.413 -0.008 1 2
Br2 Bromine diatomic rBrBr 2.281   2.273 -0.008 1 2
SiH3F monofluorosilane rSiH 1.476   1.468 -0.008 1 3
CH3I methyl iodide rCH 1.084 ±0.003 1.076 -0.008 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.502 -0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.467 -0.007 1 3
C3H4 cyclopropene rCH 1.088   1.081 -0.007 1 6
S2 Sulfur diatomic rS=S 1.889   1.882 -0.007 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.760 -0.007 1 4
H2Se Hydrogen selenide rSeH 1.460   1.453 -0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.082 -0.007 1 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.052 -0.006 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.308 -0.006 1 2
BO boron monoxide rB=O 1.205   1.199 -0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.409 -0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.269 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.081 -0.005 2 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.131 -0.005 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.924 -0.005 1 2
H2O Water rOH 0.958 ±0.000 0.953 -0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.078 -0.005 1 3
C3H4 cyclopropene rCH 1.072   1.068 -0.004 2 4
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.004 1 2
GeF Germanium monofluoride rFGe 1.745   1.741 -0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.073 -0.004 2 5
OH Hydroxyl radical rOH 0.970   0.966 -0.004 1 2
HS- mercapto anion rSH 1.343   1.339 -0.004 1 2
SiH3F monofluorosilane rSiF 1.595   1.591 -0.004 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.254 -0.004 1 2
SiH2F2 difluorosilane rSiH 1.462   1.458 -0.004 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.080 -0.004 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.507 -0.003 1 2
CH3CCH propyne rCH 1.060   1.057 -0.003 3 4
C3O2 Carbon suboxide rC=O 1.146   1.143 -0.003 2 4
GeH germylidene rGeH 1.588   1.585 -0.003 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.728 -0.003 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.772 -0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.003 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.588 -0.002 1 2
PH phosphorus monohydride rPH 1.422   1.420 -0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.075 -0.002 1 3
CH Methylidyne rCH 1.120   1.118 -0.002 1 2
C2H3 vinyl rCH 1.085   1.084 -0.001 2 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.736 0.000 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.855 0.000 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.081 0.000 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.461 0.001 1 2
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
BrO Bromine monoxide rOBr 1.718   1.719 0.002 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.656 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.495 0.002 2 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.098 0.002 1 2
LiOH lithium hydroxide rLiO 1.582   1.584 0.003 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.518 0.003 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.055 0.004 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.071 0.005 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.068 0.007 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.537 0.007 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.171 0.007 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.545 0.008 1 2
MgH magnesium monohydride rMgH 1.730   1.738 0.008 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.619 0.008 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.574 0.010 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.077 0.010 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.365 0.012 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.035 0.014 1 2
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.884 0.017 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.312 0.017 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.410 0.018 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.193 0.022 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.353 0.052 1 2
CaO Calcium monoxide rOCa 1.822   1.883 0.061 1 2
NaLi lithium sodium rLiNa 2.889   2.965 0.076 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.670 0.077 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.326 0.084 1 2
186 molecules.