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Average Bond Length Differences by Model Chemistry

Calculated at CCSD/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.092 -0.438 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.999 -0.079 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.678 -0.067 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.022 -0.029 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.269 -0.023 1 2
HS+ sulfur monohydride cation rSH 1.374   1.357 -0.018 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.459 -0.016 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.521 -0.014 1 2
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
HNO3 Nitric acid rNO 1.406   1.395 -0.011 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.514 -0.011 1 3
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
HCl+ hydrogen chloride cation rHCl 1.315   1.305 -0.009 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.335 -0.009 2 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.320 -0.009 1 4
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.008 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.442 -0.007 1 2
H2Se Hydrogen selenide rSeH 1.460   1.453 -0.007 1 2
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.968 -0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.410 -0.005 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
SiH3F monofluorosilane rSiH 1.476   1.472 -0.004 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.476 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.002 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.272 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
HS Mercapto radical rSH 1.341   1.341 0.000 1 2
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.753 0.000 1 2
DS Mercapto-d rSD 1.341   1.341 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.511 0.000 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.327 0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.696 0.001 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.330 0.001 1 2
BH Boron monohydride rBH 1.232   1.234 0.001 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.555 0.002 1 2
PH phosphorus monohydride rPH 1.422   1.424 0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.344 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
SiH Silylidyne rSiH 1.520   1.523 0.002 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.920 0.003 1 2
GeH germylidene rGeH 1.588   1.591 0.003 1 2
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
SiH2F2 difluorosilane rSiH 1.462   1.465 0.003 1 4
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
HO2 Hydroperoxy radical rOH 0.971   0.974 0.003 1 3
AlH aluminum monohydride rAlH 1.648   1.651 0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.162 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.004 1 2
CH Methylidyne rCH 1.120   1.124 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.004 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.568 0.004 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.257 0.005 1 2
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.773 0.006 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.653 0.006 1 2
NH Imidogen rNH 1.036   1.042 0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.008 1 2
CS carbon monosulfide rC#S 1.535   1.543 0.008 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.950 0.008 1 2
CN Cyano radical rC#N 1.172   1.181 0.009 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.233 0.009 1 2
C2H2 Acetylene rC#C 1.203   1.212 0.010 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.939 0.010 1 2
As4 Arsenic tetramer rAsAs 2.435   2.445 0.010 1 2
PN Phosphorus mononitride rP#N 1.491   1.501 0.011 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.362 0.011 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
AlBr Aluminum monobromide rAlBr 2.295   2.307 0.012 1 2
CH2CO Ketene rC=O 1.162   1.174 0.012 2 3
O2 Oxygen diatomic rO=O 1.208   1.220 0.012 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.128 0.013 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.013 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.167 0.013 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.013 1 2
BF3 Borane, trifluoro- rBF 1.307   1.320 0.013 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.013 1 2
F2 Fluorine diatomic rFF 1.412   1.426 0.014 1 2
HO2 Hydroperoxy radical rOO 1.331   1.344 0.014 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.014 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.142 0.014 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.621 0.014 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.660 0.014 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.529 0.015 1 3
PS phosphorus sulfide rP=S 1.900   1.916 0.016 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.283 0.016 1 2
CF Fluoromethylidyne rCF 1.276   1.293 0.016 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.593 0.016 1 5
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.075 0.017 1 3
MgH magnesium monohydride rMgH 1.730   1.746 0.017 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.112 0.017 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.547 0.017 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.479 0.017 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.079 0.018 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.291 0.019 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.755 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.874 0.019 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.086 0.019 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.944 0.019 1 4
SiH3F monofluorosilane rSiF 1.595   1.615 0.021 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.661 0.022 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.956 0.022 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.189 0.023 1 2
SSO Disulfur monoxide rS=S 1.884   1.907 0.023 2 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.375 0.023 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.721 0.024 1 3
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.614 0.024 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.283 0.025 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.449 0.025 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.025 1 2
S2 Sulfur diatomic rS=S 1.889   1.915 0.026 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
SSO Disulfur monoxide rS=O 1.456   1.483 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
GeO Germanium monoxide rOGe 1.625   1.653 0.028 1 2
PF2 Phosphorus difluoride rPF 1.579   1.608 0.029 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.788 0.029 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.564 0.030 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.627 0.031 1 2
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
SF Monosulfur monofluoride rSF 1.599   1.632 0.032 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.196 0.032 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.924 0.033 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.922 0.035 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.664 0.036 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.768 0.037 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.583 0.038 1 4
GeF Germanium monofluoride rFGe 1.745   1.784 0.039 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.028 0.041 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.181 0.045 1 2
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.658 0.048 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.068 0.048 1 2
BrO Bromine monoxide rOBr 1.718   1.777 0.059 1 2
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.414 0.112 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.712 0.119 1 2
CaO Calcium monoxide rOCa 1.822   2.106 0.284 1 2
C4H10O Methyl propyl ether rCH 1.099   1.414 0.315 1 2
179 molecules.