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Average Bond Length Differences by Model Chemistry

Calculated at MP3=FULL/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.101 -0.429 5 13
HeH+ Helium hydride cation rHHe 0.790   0.768 -0.022 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.135 -0.019 1 2
CN Cyano radical rC#N 1.172   1.153 -0.019 1 2
C2H Ethynyl radical rC#C 1.217   1.199 -0.018 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.104 -0.013 1 5
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.068 -0.009 1 2
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
NH3BF3 Amminetrifluoroboron rBN 1.673   1.668 -0.005 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.114 -0.002 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.028 -0.001 1 2
CH3CH2CHO Propanal rCH 1.105   1.105 0.000 2 8
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.086 0.001 1 2
CH2CO Ketene rCH 1.083   1.084 0.002 1 4
CH3CH2CHO Propanal rCH 1.096   1.099 0.003 1 5
CH3NO nitrosomethane rCH 1.094   1.097 0.003 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.087 0.005 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.098 0.005 4 8
CH3CH2SH ethanethiol rCH 1.095   1.100 0.005 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.099 0.005 4 10
CH3CH2SH ethanethiol rCH 1.090   1.095 0.005 2 7
CH3NO nitrosomethane rCH 1.092   1.098 0.006 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.477 0.006 1 2
LiOH lithium hydroxide rLiO 1.582   1.588 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C4H8 cyclobutane rCH 1.093   1.100 0.006 1 5
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
C3H8 Propane rCH 1.096   1.103 0.007 1 4
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
CH3CH2SH ethanethiol rCH 1.092   1.099 0.007 1 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.100 0.008 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
FO Oxygen monofluoride rFO 1.354   1.363 0.009 1 2
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.339 0.010 1 2
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.486 0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.984 0.011 1 2
NO+ nitric oxide cation rN=O 1.066   1.077 0.012 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.100 0.012 4 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.707 0.012 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.013 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.238 0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.172 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
H2O Water rOH 0.958 ±0.000 0.972 0.014 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.552 0.016 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.580 0.016 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.496 0.016 1 2
N3 azide radical rNN 1.181   1.198 0.017 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.548 0.017 1 2
N2 Nitrogen diatomic rN#N 1.098   1.115 0.017 1 2
BO boron monoxide rB=O 1.205   1.222 0.017 1 2
H2Se Hydrogen selenide rSeH 1.460   1.477 0.017 1 2
GeO Germanium monoxide rOGe 1.625   1.644 0.019 1 2
CH3CH2CHO Propanal rCC 1.523   1.542 0.019 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.755 0.019 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.272 0.020 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.340 0.020 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.441 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.067 0.020 1 3
OH Hydroxyl radical rOH 0.970   0.992 0.022 1 2
HS+ sulfur monohydride cation rSH 1.374   1.397 0.023 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.151 0.023 1 2
C10H8 naphthalene rC:C 1.410   1.435 0.025 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.440 0.026 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.736 0.027 1 3
SiH3Cl chlorosilane rSiH 1.475   1.502 0.027 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.521 0.028 2 3
BH Boron monohydride rBH 1.232   1.260 0.028 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.526 0.029 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.554 0.029 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.497 0.030 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.510 0.030 1 2
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
SiH2F2 difluorosilane rSiH 1.462   1.492 0.031 1 4
GeH germylidene rGeH 1.588   1.619 0.031 1 2
CH2CO Ketene rC=O 1.162   1.193 0.031 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.493 0.033 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.328 0.036 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.380 0.036 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.216 0.036 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.366 0.037 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.353 0.038 1 2
C3O2 Carbon suboxide rC=O 1.146   1.185 0.039 2 4
OH- hydroxide anion rOH 0.964   1.006 0.042 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.601 0.048 1 2
PH phosphorus monohydride rPH 1.422   1.471 0.049 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.307 0.049 1 2
MgH magnesium monohydride rMgH 1.730   1.781 0.051 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.558 0.054 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.721 0.056 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.710 0.058 1 2
HS- mercapto anion rSH 1.343   1.402 0.058 1 2
H2CS Thioformaldehyde rC=S 1.611   1.670 0.059 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.656 0.060 2 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.231 0.060 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.703 0.064 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.674 0.067 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.715 0.068 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.081 0.069 1 2
CF Fluoromethylidyne rCF 1.276   1.352 0.076 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.011 0.077 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.158 0.077 1 2
F2 Fluorine diatomic rFF 1.412   1.497 0.085 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.869 0.092 1 4
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.357 0.093 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.862 0.095 1 4
PO Phosphorus monoxide rP=O 1.476   1.581 0.105 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.864 0.105 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.568 0.106 1 2
SiF silicon monofluoride rSiF 1.604   1.713 0.109 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.130 0.109 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.539 0.115 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.773 0.127 1 2
PF2 Phosphorus difluoride rPF 1.579   1.709 0.129 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.427 0.132 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.233 0.138 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.388 0.145 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.847 0.150 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.805 0.150 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.747 0.151 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.780 0.151 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.774 0.163 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.196 0.163 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.218 0.167 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.887 0.173 1 3
As4 Arsenic tetramer rAsAs 2.435   2.613 0.178 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.726 0.181 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.898 0.185 1 4
PS phosphorus sulfide rP=S 1.900   2.086 0.186 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.489 0.188 1 2
SCl sulfur monochloride rSCl 1.975   2.168 0.193 1 2
S2 Sulfur diatomic rS=S 1.889   2.083 0.194 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.735 0.196 1 5
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.273 0.215 1 3
Br2 Bromine diatomic rBrBr 2.281   2.497 0.216 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.654 0.223 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.368 0.232 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.839 0.245 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.855 0.252 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.183 0.291 1 2
CaO Calcium monoxide rOCa 1.822   2.122 0.300 1 2
C4H10O Methyl propyl ether rCH 1.099   1.457 0.358 1 2
159 molecules.