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Average Bond Length Differences by Model Chemistry

Calculated at PBEPBEultrafine/Def2TZVPP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.100 -0.430 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.992 -0.086 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.284 -0.018 1 2
C2H2O2 Ethanedial rCH 1.132   1.117 -0.015 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.583 -0.013 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.094 -0.011 1 7
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.321 -0.008 1 4
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.650 -0.005 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.732 -0.004 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.590 -0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.536 0.000 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.321 0.000 1 2
CH3CH2OH Ethanol rCH 1.098   1.098 0.000 1 6
LiOH lithium hydroxide rLiO 1.582   1.582 0.001 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.509 0.001 1 2
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
F2 Fluorine diatomic rFF 1.412   1.413 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
ICN Cyanogen iodide rCI 1.992 ±0.000 1.994 0.002 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.023 0.002 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.255 0.003 1 2
CN Cyano radical rC#N 1.172   1.174 0.003 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.976 0.003 1 2
C2H2O2 Ethanedial rCC 1.526   1.529 0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.094 0.004 1 3
HeH+ Helium hydride cation rHHe 0.790   0.794 0.004 1 2
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.158 0.004 1 2
NO+ nitric oxide cation rN=O 1.066   1.070 0.004 1 2
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.415 0.004 1 2
CaO Calcium monoxide rOCa 1.822   1.827 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.098 0.005 4 8
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
C2H2 Acetylene rC#C 1.203   1.208 0.005 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.397 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.099 0.005 4 10
N2 Nitrogen diatomic rN#N 1.098   1.103 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.298 0.006 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.759 0.006 1 2
C3H8 Propane rCH 1.096   1.102 0.006 1 4
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.560 0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
HOI Hypoiodous acid rOH 0.967 ±0.008 0.974 0.007 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.122 0.007 1 2
HS+ sulfur monohydride cation rSH 1.374   1.381 0.007 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.098 0.007 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.092 0.007 1 2
C2H2 Acetylene rCH 1.063   1.070 0.007 1 3
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.618 0.007 1 2
CH3CH2CHO Propanal rCH 1.115   1.123 0.008 3 10
CH3I methyl iodide rCH 1.084 ±0.003 1.092 0.008 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.168 0.008 2 3
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.023 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.656 0.009 1 2
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.484 0.009 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.100 0.009 1 2
PN Phosphorus mononitride rP#N 1.491   1.500 0.009 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.101 0.009 3 6
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
C2H5I Ethyl iodide rHC 1.093   1.102 0.009 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.091 0.009 1 4
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
BO boron monoxide rB=O 1.205   1.215 0.010 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.010 1 3
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.181 0.011 1 2
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.088 0.011 1 3
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.219 0.011 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.546 0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.099 0.011 4 6
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.341 0.012 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.104 0.012 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.089 0.012 2 5
C4H8O2 Ethyl acetate rC=O 1.203   1.215 0.012 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.707 0.012 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.576 0.012 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.493 0.013 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.930 0.013 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.780 0.013 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.956 0.014 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.288 0.014 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.711 0.014 1 3
OH Hydroxyl radical rOH 0.970   0.983 0.014 1 2
HS- mercapto anion rSH 1.343   1.357 0.014 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.358 0.014 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
PS phosphorus sulfide rP=S 1.900   1.915 0.015 1 2
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
SiH3Cl chlorosilane rSiH 1.475   1.490 0.015 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.360 0.015 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.692 0.015 1 2
BrO Bromine monoxide rOBr 1.718   1.733 0.016 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.625 0.016 1 2
C2H3 vinyl rCH 1.085   1.101 0.016 2 4
SO+ sulfur monoxide cation rO=S 1.424   1.441 0.017 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.011 0.017 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.101 0.017 1 2
CH Methylidyne rCH 1.120   1.137 0.017 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.649 0.017 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.017 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.018 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.153 0.018 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.333 0.018 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.175 0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.943 0.018 1 4
TeH Telluryl radical rHTe 1.656 ±0.000 1.674 0.018 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.953 0.019 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.481 0.019 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.176 0.019 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.796 0.019 1 4
As4 Arsenic tetramer rAsAs 2.435   2.454 0.019 1 2
TeO Tellurium monoxide rO=Te 1.825   1.844 0.019 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.440 0.019 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.544 0.019 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.529 0.019 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.671 0.019 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.277 0.019 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.370 0.020 1 4
ICl Iodine monochloride rClI 2.321 ±0.000 2.340 0.020 1 2
H2Se Hydrogen selenide rSeH 1.460   1.480 0.020 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.468 0.020 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.888 0.020 1 2
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
I2 Iodine diatomic rII 2.665   2.686 0.021 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.876 0.021 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.951 0.022 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.454 0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.351 0.022 1 3
SF Monosulfur monofluoride rSF 1.599   1.622 0.023 1 2
SiH2F2 difluorosilane rSiH 1.462   1.484 0.023 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.483 0.023 1 2
GeO Germanium monoxide rOGe 1.625   1.647 0.023 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.265 0.023 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.084 0.023 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.915 0.023 1 2
SSO Disulfur monoxide rS=O 1.456   1.480 0.024 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.663 0.024 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.090 0.024 1 4
SO Sulfur monoxide rS=O 1.481   1.505 0.024 1 2
SiH3F monofluorosilane rSiF 1.595   1.619 0.024 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.724 0.024 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.653 0.024 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.631 0.024 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.535 0.024 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.161 0.025 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.602 0.025 1 5
SiH Silylidyne rSiH 1.520   1.545 0.025 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.494 0.025 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.457 0.026 1 2
C3O2 Carbon suboxide rC=O 1.146   1.172 0.026 2 4
SSO Disulfur monoxide rS=S 1.884   1.910 0.026 2 3
MgH magnesium monohydride rMgH 1.730   1.757 0.027 1 2
IF Iodine monofluoride rFI 1.910   1.937 0.027 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.095 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.193 0.029 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.544 0.029 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.195 0.029 1 2
GeH germylidene rGeH 1.588   1.617 0.029 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.030 1 2
PF2 Phosphorus difluoride rPF 1.579   1.609 0.030 1 2
Br2 Bromine diatomic rBrBr 2.281   2.311 0.030 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.570 0.033 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.624 0.033 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.766 0.035 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.093 0.035 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.130 0.035 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.307 0.035 1 2
GeF Germanium monofluoride rFGe 1.745   1.782 0.036 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.811 0.037 1 2
NaLi lithium sodium rLiNa 2.889   2.926 0.037 1 2
HNO3 Nitric acid rNO 1.406   1.444 0.038 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.685 0.039 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.393 0.041 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.336 0.041 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.587 0.042 1 4
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.985 0.050 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.025 0.050 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.584 0.054 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.176 0.096 1 2
C4H10O Methyl propyl ether rCH 1.099   1.415 0.316 1 2
217 molecules.