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Average Bond Length Differences by Model Chemistry

Calculated at MP3/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.091 -0.439 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.980 -0.098 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.564 -0.091 1 2
CN Cyano radical rC#N 1.172   1.128 -0.044 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.299 -0.030 1 4
F2 Fluorine diatomic rFF 1.412   1.383 -0.029 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.568 -0.028 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.088 -0.028 1 2
LiOH lithium hydroxide rOH 0.969   0.943 -0.026 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.583 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.130 -0.024 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.630 -0.022 1 2
CaO Calcium monoxide rOCa 1.822   1.803 -0.019 1 2
O2 Oxygen diatomic rO=O 1.208   1.189 -0.019 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.302 -0.019 1 2
OCSe Carbonyl selenide rC=O 1.159   1.141 -0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.049 -0.016 1 2
CF Fluoromethylidyne rCF 1.276   1.260 -0.016 1 2
N3 azide radical rNN 1.181   1.165 -0.016 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.408 -0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.624 -0.016 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.682 -0.015 1 3
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.958 -0.015 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
B2H6 Diborane rBH 1.200   1.186 -0.014 1 5
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
HS+ sulfur monohydride cation rSH 1.374   1.361 -0.013 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.449 -0.013 1 2
PO Phosphorus monoxide rP=O 1.476   1.463 -0.013 1 2
BO boron monoxide rB=O 1.205   1.193 -0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.634 -0.012 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.513 -0.012 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.256 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.766 -0.011 1 4
CH2CO Ketene rC=O 1.162   1.152 -0.010 2 3
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.543 -0.010 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.119 -0.009 1 2
N2 Nitrogen diatomic rN#N 1.098   1.090 -0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.337 -0.007 2 3
H2CS Thioformaldehyde rC=S 1.611   1.604 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.641 -0.006 1 2
CH3CH2SH ethanethiol rCH 1.095   1.089 -0.006 1 4
GeO Germanium monoxide rOGe 1.625   1.619 -0.006 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.247 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.088 -0.005 4 8
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.540 -0.005 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.937 -0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
BF3 Borane, trifluoro- rBF 1.307   1.303 -0.004 1 2
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.078 -0.004 2 5
H2O Water rOH 0.958 ±0.000 0.954 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
C2H2 Acetylene rC#C 1.203   1.199 -0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
OH Hydroxyl radical rOH 0.970   0.966 -0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.326 -0.003 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.625 -0.003 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.428 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.092   1.089 -0.003 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
CH3CH2SH ethanethiol rCH 1.090   1.087 -0.003 2 7
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.003 1 3
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
H2 Hydrogen diatomic rHH 0.741   0.739 -0.002 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.693 -0.002 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.002 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.079 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
PH phosphorus monohydride rPH 1.422   1.421 -0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.758 -0.001 1 2
HS- mercapto anion rSH 1.343   1.342 -0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.088 -0.001 1 4
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.059 0.000 1 3
PF2 Phosphorus difluoride rPF 1.579   1.579 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.000 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.422 0.000 1 2
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
C3O2 Carbon suboxide rC=O 1.146   1.148 0.002 2 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.462 0.002 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.451 0.002 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
SiH2F2 difluorosilane rSiH 1.462   1.464 0.003 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.418 0.004 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.247 0.004 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.896 0.004 1 2
S2 Sulfur diatomic rS=S 1.889   1.893 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.005 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.006 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.617 0.006 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.745 0.009 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.997 0.009 1 2
LiOH lithium hydroxide rLiO 1.582   1.591 0.009 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.146 0.009 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.106 0.010 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.606 0.011 1 2
Br2 Bromine diatomic rBrBr 2.281   2.295 0.014 1 2
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.579 0.015 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.731 0.017 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.039 0.018 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.315 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.323 0.022 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.198 0.028 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.644 0.050 1 2
C4H10O Methyl propyl ether rCH 1.099   1.401 0.302 1 2
140 molecules.