National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at LSDA/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.970 -0.108 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.509 -0.067 11 15
NaLi lithium sodium rLiNa 2.889   2.838 -0.051 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.510 -0.050 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.424 -0.048 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.517 -0.044 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.227 -0.038 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.477 -0.036 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.470 -0.036 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.741 -0.035 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.517 -0.034 9 12
C6H6 Fulvene rCH 1.130 ±0.030 1.100 -0.030 2 7
NaH sodium hydride rNaH 1.887 ±0.000 1.858 -0.029 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.220 -0.026 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.488 -0.026 3 9
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.401 -0.025 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.489 -0.024 9 10
CrH Chromium hydride rHCr 1.655 ±0.001 1.631 -0.024 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.484 -0.024 2 6
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.103 -0.023 3 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.507 -0.023 1 3
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.395 -0.020 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.395 -0.020 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.238 -0.020 1 2
CH3ONO Methyl nitrite rCO 1.437   1.417 -0.020 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.413 -0.019 8 10
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.019 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.506 -0.018 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.492 -0.018 2 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.501 -0.017 3 7
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.497 -0.017 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.486 -0.016 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.459 -0.016 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.345 -0.016 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.201 -0.016 2 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.456 -0.014 1 5
C3H4O Cyclopropanone rCC 1.575   1.561 -0.014 3 4
C4H6 Cyclobutene rCC 1.517   1.503 -0.014 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.463 -0.013 5 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.929 -0.013 1 2
F2O Difluorine monoxide rFO 1.405   1.392 -0.013 1 2
C4H6O Cyclobutanone rCC 1.556   1.544 -0.012 3 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
MgO magnesium oxide rMgO 1.749   1.738 -0.011 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.010 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.360 -0.010 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.460 -0.010 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.359 -0.009 1 2
C4H6O Cyclobutanone rCC 1.527   1.519 -0.008 2 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.362 -0.007 1 5
NF nitrogen fluoride rNF 1.317   1.310 -0.007 1 2
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.483 -0.007 8 14
C3H8O2 1,3-Propanediol rOH 0.980   0.973 -0.007 6 8
HNO3 Nitric acid rNO 1.406   1.400 -0.006 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.402 -0.005 2 3
CH3ONO Methyl nitrite rNO 1.398   1.393 -0.005 2 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.352 -0.005 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.546 -0.005 3 6
OCSe Carbonyl selenide rC=Se 1.709   1.704 -0.005 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.800 -0.004 8 9
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.310 -0.004 1 2
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
As2 Arsenic diatomic rAs#As 2.103   2.100 -0.003 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.419 -0.003 5 14
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.001 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.201 -0.001 2 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.103 -0.001 1 7
ClCN chlorocyanogen rCCl 1.629   1.629 -0.000 1 2
O2 Oxygen diatomic rO=O 1.208   1.207 -0.000 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.180 0.000 1 3
C10H8 naphthalene rC:C 1.410   1.410 0.000 2 3
C4H8O2 1,3-Dioxane rCO 1.393   1.394 0.001 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.155 0.001 1 2
O2+ diatomic oxygen cation rOO 1.116   1.118 0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.101 0.002 1 6
C4H6 Methylenecyclopropane rCC 1.457   1.459 0.002 2 5
C5H10 2-Pentene, (E)- rCC 1.484   1.486 0.002 4 11
C2H Ethynyl radical rC#C 1.217   1.219 0.003 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.695 0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.003 1 2
CF Fluoromethylidyne rCF 1.276   1.279 0.003 1 2
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
NSe Nitrogen monoselenide rN=Se 1.652   1.656 0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.146 0.004 1 3
N3 azide radical rNN 1.181   1.186 0.005 1 2
LiO lithium oxide rLiO 1.688   1.693 0.005 1 2
H2CS Thioformaldehyde rC=S 1.611   1.616 0.006 1 2
BN boron nitride rB=N 1.325   1.331 0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
CH3ONO Methyl nitrite rCH 1.102   1.108 0.006 1 4
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.188 0.006 6 7
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 5 8
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.537 0.007 1 2
BO boron monoxide rB=O 1.205   1.211 0.007 1 2
HOBr Hypobromous acid rBrO 1.834   1.841 0.007 2 3
MgS magnesium sulfide rMgS 2.143   2.149 0.007 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.036 0.007 1 2
B2H6 Diborane rBH 1.200   1.207 0.007 1 5
HClO4 perchloric acid rOH 0.980   0.987 0.007 3 6
BCl boron monochloride rBCl 1.719 ±0.000 1.727 0.008 1 2
NO+ nitric oxide cation rN=O 1.066   1.073 0.008 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.345 0.008 1 2
C5H8O Cyclopentanone rCC 1.504   1.512 0.008 2 3
CH2CO Ketene rC=O 1.162   1.170 0.008 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.123 0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.179 0.008 1 2
BeCl beryllium monochloride rBeCl 1.797   1.806 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.750 0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
BrO Bromine monoxide rOBr 1.718   1.727 0.009 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.771 0.009 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.186 0.009 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.346 0.009 3 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.605 0.010 1 2
ClCN chlorocyanogen rC#N 1.161   1.171 0.010 2 3
CH2NH Methanimine rCH 1.103   1.113 0.010 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.100 0.010 1 3
BeO beryllium oxide rBe=O 1.331   1.341 0.010 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.413 0.011 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.478 0.011 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.102 0.011 3 9
LiCl lithium chloride rLiCl 2.021 ±0.000 2.031 0.011 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.546 0.011 1 2
CCl carbon monochloride rCCl 1.649   1.660 0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.109 0.011 1 2
CH3ONO Methyl nitrite rCH 1.090   1.101 0.011 1 3
SiC silicon monocarbide rCSi 1.722   1.733 0.011 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.107 0.012 5 8
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.104 0.012 2 7
CH2PH H2CPH rCH 1.090 ±0.015 1.102 0.012 1 4
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
CP Carbon monophosphide rC#P 1.562   1.574 0.012 1 2
CH2 Methylene rCH 1.085   1.097 0.012 1 2
CH3NC methyl isocyanide rCH 1.094   1.107 0.013 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.110 0.013 5 6
HSe Selenium monohydride rSeH 1.475 ±0.010 1.488 0.013 1 2
SiN Silicon nitride rSiN 1.575   1.588 0.013 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
CH2CO Ketene rCH 1.083   1.096 0.013 1 4
BF3 Borane, trifluoro- rBF 1.307   1.320 0.013 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.453 0.013 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.624 0.013 1 2
C3H8 Propane rCH 1.096   1.110 0.014 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.112 0.014 2 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
AlN Aluminum nitride rN#Al 1.786   1.800 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.106 0.014 4 11
C4H6 Cyclobutene rCH 1.094   1.109 0.015 3 7
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.117 0.015 1 6
CH3CHS Thioacetaldehyde rCH 1.090   1.105 0.015 2 5
CCl2 dichloromethylene rCCl 1.711   1.726 0.015 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.097 0.015 2 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.115 0.015 1 11
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.110 0.015 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.107 0.015 1 3
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.282 0.015 1 2
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
BS boron sulfide rBS 1.609   1.625 0.016 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.104 0.016 5 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.496 0.016 1 2
PN Phosphorus mononitride rP#N 1.491   1.507 0.016 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.108 0.016 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.107 0.016 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.106 0.016 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.109 0.017 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.106 0.017 4 10
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.181 0.017 1 2
C4H6 Cyclobutene rCH 1.083   1.100 0.017 1 5
HOCl hypochlorous acid rClO 1.691   1.708 0.017 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.935 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.116 0.017 1 6
HO2 Hydroperoxy radical rOH 0.971   0.988 0.017 1 3
C3H4O Methylketene rCH 1.083   1.100 0.017 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.108 0.018 9 11
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
P2 Phosphorus diatomic rP#P 1.893   1.911 0.018 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.142 0.018 1 5
C6H6 Fulvene rCH 1.080 ±0.005 1.098 0.018 5 11
C3H4 cyclopropene rCH 1.088   1.106 0.018 1 6
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.777 0.018 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.081 0.018 4 5
C6H6 Fulvene rCH 1.078 ±0.005 1.096 0.018 3 9
C2 Carbon diatomic rC=C 1.243   1.261 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.108 0.019 9 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.114 0.019 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.105 0.019 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.119 0.019 3 8
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.099 0.019 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.794 0.019 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.094 0.019 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.106 0.019 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.093 0.019 5 8
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.115 0.019 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.095 0.019 4 7
HOBr Hypobromous acid rOH 0.961   0.981 0.020 1 2
OH Hydroxyl radical rOH 0.970   0.989 0.020 1 2
C3H4 cyclopropene rCH 1.072   1.093 0.021 2 4
BH3 boron trihydride rBH 1.190   1.211 0.021 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.347 0.021 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.099 0.021 3 8
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.099 0.021 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.107 0.021 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.633 0.021 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.107 0.022 1 5
AlC Aluminum carbide rC=Al 1.955   1.977 0.022 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.022 1 2
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
C3H4O Methylketene rCH 1.083   1.105 0.022 3 6
MgH+ magnesium monohydride cation rMgH 1.652   1.674 0.022 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.111 0.022 1 4
H2Se Hydrogen selenide rSeH 1.460   1.483 0.023 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.834 0.024 1 3
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
AsH3 Arsine rAsH 1.511 ±0.000 1.535 0.024 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.504 0.024 1 2
NH Imidogen rNH 1.036   1.061 0.024 1 2
AlO Aluminum monoxide rAlO 1.618   1.642 0.024 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
MgOH magnesium hydroxide rOH 0.940   0.965 0.025 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.105 0.025 1 9
HS- mercapto anion rSH 1.343   1.369 0.025 1 2
SiH3Cl chlorosilane rSiH 1.475   1.500 0.025 1 3
BeH beryllium monohydride rBeH 1.343   1.368 0.025 1 2
SiH3F monofluorosilane rSiH 1.476   1.502 0.026 1 3
PS phosphorus sulfide rP=S 1.900   1.926 0.026 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.318 0.026 1 2
AlS Aluminum sulfide rAlS 2.029   2.055 0.026 1 2
C2H3 vinyl rCH 1.085   1.111 0.026 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.490 0.026 1 2
P2H4 H2PPH2 rPH 1.417   1.444 0.027 1 3
C3H7N Cyclopropylamine rCH 1.080   1.107 0.027 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
HS+ sulfur monohydride cation rSH 1.374   1.401 0.027 1 2
HS Mercapto radical rSH 1.341   1.368 0.027 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.852 0.027 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.634 0.027 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.656 0.028 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.525 0.028 1 2
MgOH magnesium hydroxide rMgO 1.767   1.795 0.028 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.802 0.028 1 3
BeF Beryllium monofluoride rBeF 1.361   1.389 0.028 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.303 0.029 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.303 0.029 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
P2H4 H2PPH2 rPH 1.414   1.443 0.029 1 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.042 0.029 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.959 0.030 1 2
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.081 0.031 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.699 0.033 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.067 0.034 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.054 0.034 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.748 0.034 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.612 0.035 1 5
C3H5 Allyl radical rCH 1.069   1.104 0.035 1 2
C2H Ethynyl radical rCH 1.047   1.083 0.037 1 3
BH Boron monohydride rBH 1.232   1.269 0.037 1 2
S2 Sulfur diatomic rS=S 1.889   1.926 0.037 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.057 0.037 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.461 0.037 1 2
D2 Deuterium diatomic rDD 0.742   0.779 0.038 1 2
H2 Hydrogen diatomic rHH 0.741   0.779 0.038 1 2
HD Deuterium hydride rDH 0.741   0.779 0.038 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.498 0.038 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.353 0.038 1 2
SiH Silylidyne rSiH 1.520   1.558 0.038 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.482 0.039 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.930 0.039 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.549 0.039 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.039 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.041 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.763 0.042 1 2
PO Phosphorus monoxide rP=O 1.476   1.518 0.042 1 2
PO- phosphorus monoxide anion rOP 1.540   1.582 0.042 1 2
Li2 Lithium diatomic rLiLi 2.673   2.717 0.044 1 2
AlH aluminum monohydride rAlH 1.648   1.692 0.045 1 2
SSO Disulfur monoxide rS=S 1.884   1.929 0.045 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.600 0.046 1 2
SO Sulfur monoxide rS=O 1.481   1.527 0.046 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.105 0.047 12 13
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.643 0.047 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.694 0.048 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.553 0.049 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.763 0.050 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.584 0.050 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.139 0.051 2 7
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.464 0.051 1 2
SSO Disulfur monoxide rS=O 1.456   1.507 0.051 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.182 0.052 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.467 0.053 1 2
SiH3F monofluorosilane rSiF 1.595   1.649 0.055 1 2
SiF silicon monofluoride rSiF 1.604   1.662 0.058 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.748 0.059 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.650 0.060 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.609 0.064 1 4
PF+ phosphorus monofluoride cation rFP 1.500   1.565 0.064 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.606 0.067 1 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.467 0.067 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.656 0.071 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.478 0.074 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.718 0.077 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.159 0.078 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.692 0.089 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.706 0.108 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.279 0.239 1 3
316 molecules.