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Average Bond Length Differences by Model Chemistry

Calculated at CCSD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.990 -0.088 1 2
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
HF+ hydrogen fluoride cation rHF 1.014   0.994 -0.021 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.309 -0.020 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.499 -0.017 4 5
HNO3 Nitric acid rNO 1.406   1.389 -0.017 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.012 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.514 -0.011 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.387 -0.011 1 3
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
OCSe Carbonyl selenide rC=O 1.159   1.150 -0.008 1 2
O2 Oxygen diatomic rO=O 1.208   1.200 -0.007 1 2
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.383 -0.005 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.005 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.531 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.313 -0.003 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.733 -0.003 1 2
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.002 1 3
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
CF Fluoromethylidyne rCF 1.276   1.276 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.448 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.969 0.000 1 2
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.000 1 2
SiH2F2 difluorosilane rSiH 1.462   1.462 0.001 1 4
BN boron nitride rB=N 1.325   1.326 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.001 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.554 0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.608 0.001 1 2
CH2NN diazomethane rN=N 1.139   1.140 0.001 2 3
C2H2O2 Ethanedial rCC 1.526   1.528 0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.130 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.002 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.416 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.331 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
CN Cyano radical rC#N 1.172   1.174 0.002 1 2
SiH Silylidyne rSiH 1.520   1.523 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
F2 Fluorine diatomic rFF 1.412   1.414 0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.255 0.003 1 2
PN Phosphorus mononitride rP#N 1.491   1.493 0.003 1 2
CH2NN diazomethane rC=N 1.300   1.303 0.003 1 2
PH phosphorus monohydride rPH 1.422   1.425 0.003 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.465 0.003 1 2
CH2NN diazomethane rCH 1.075   1.078 0.003 1 4
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.650 0.003 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.354 0.003 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.933 0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.568 0.004 1 2
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.004 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.514 0.004 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.004 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.005 1 2
H2CS Thioformaldehyde rC=S 1.611   1.616 0.005 1 2
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.006 1 3
BF3 Borane, trifluoro- rBF 1.307   1.313 0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.006 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.773 0.006 1 4
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.584 0.007 1 5
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
CH Methylidyne rCH 1.120   1.127 0.008 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.519 0.008 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.950 0.008 1 2
PS phosphorus sulfide rP=S 1.900   1.908 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
GeO Germanium monoxide rOGe 1.625   1.635 0.010 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.755 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.740 0.011 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.435 0.011 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.706 0.011 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.936 0.011 1 4
C3H6 Cyclopropane rCC 1.501   1.512 0.011 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.269 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.062 0.011 1 2
GeH germylidene rGeH 1.588   1.600 0.012 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.108 0.012 1 2
C3O2 Carbon suboxide rC=O 1.146   1.158 0.012 2 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.653 0.013 1 2
SSO Disulfur monoxide rS=O 1.456   1.471 0.014 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.870 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.508 0.015 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.531 0.016 1 3
SiH3F monofluorosilane rSiF 1.595   1.611 0.016 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.017 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.312 0.018 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.727 0.018 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.553 0.019 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.950 0.020 2 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.087 0.020 1 2
SO Sulfur monoxide rS=O 1.481   1.501 0.020 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.086 0.020 1 4
SSO Disulfur monoxide rS=S 1.884   1.905 0.021 2 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.611 0.021 1 2
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
PF2 Phosphorus difluoride rPF 1.579   1.601 0.022 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.295 0.023 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.669 0.023 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.798 0.023 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.913 0.024 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.678 0.024 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.570 0.025 1 4
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.002 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.724 0.027 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.186 0.029 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.331 0.030 1 2
HOBr Hypobromous acid rBrO 1.834   1.864 0.030 2 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.089 0.030 1 3
SF Monosulfur monofluoride rSF 1.599   1.630 0.030 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.627 0.031 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.198 0.032 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.195 0.032 1 2
As4 Arsenic tetramer rAsAs 2.435   2.468 0.033 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.392 0.040 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.931 0.040 1 2
Br2 Bromine diatomic rBrBr 2.281   2.323 0.042 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.804 0.045 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.182 0.046 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.657 0.047 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.778 0.047 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.675 0.047 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.098 0.047 1 2
GeF Germanium monofluoride rFGe 1.745   1.797 0.051 1 2
NaLi lithium sodium rLiNa 2.889   2.940 0.051 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.040 0.052 1 2
BrO Bromine monoxide rOBr 1.718   1.773 0.055 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.649 0.055 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.603 0.073 1 2
C4H10O Methyl propyl ether rCH 1.099   1.408 0.309 1 2
178 molecules.