National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at LSDA/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.596 -0.129 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.627 -0.118 1 2
Na2 Sodium diatomic rNaNa 3.079   2.970 -0.109 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.946 -0.105 1 2
CuH Copper monohydride rCuH 1.463   1.395 -0.068 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.509 -0.067 11 15
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.203 -0.062 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.469 -0.061 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.868 -0.058 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.446 -0.056 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.507 -0.053 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
ScH Scandium monohydride rScH 1.775 ±0.000 1.733 -0.043 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.131 -0.041 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.783 -0.038 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.477 -0.036 1 8
NaLi lithium sodium rLiNa 2.889   2.853 -0.036 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.470 -0.035 1 5
C6H6 Fulvene rCH 1.130 ±0.030 1.096 -0.034 2 7
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.518 -0.033 9 12
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.214 -0.032 1 2
As4 Arsenic tetramer rAsAs 2.435   2.404 -0.031 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.484 -0.030 3 9
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.397 -0.029 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.485 -0.028 9 10
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.099 -0.027 3 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.344 -0.026 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.505 -0.025 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.391 -0.024 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.391 -0.024 3 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.484 -0.024 2 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.541 -0.023 1 2
C9H8 Indene rCC 1.415 ±0.170 1.393 -0.022 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.410 -0.022 8 10
CH3ONO Methyl nitrite rCO 1.437   1.416 -0.021 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.149 -0.021 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.921 -0.021 1 2
C3H4O Cyclopropanone rCC 1.575   1.554 -0.021 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.499 -0.019 3 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.505 -0.019 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.527 -0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.342 -0.019 1 2
As2 Arsenic diatomic rAs#As 2.103   2.084 -0.019 1 2
FO Oxygen monofluoride rFO 1.354   1.336 -0.019 1 2
MgO magnesium oxide rMgO 1.749   1.730 -0.019 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.691 -0.018 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.449 -0.018 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.480 -0.017 1 2
C4H6 Cyclobutene rCC 1.517   1.500 -0.017 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.498 -0.016 1 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.494 -0.016 2 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.639 -0.016 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.459 -0.016 1 2
HO2 Hydroperoxy radical rOO 1.331   1.315 -0.016 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.461 -0.015 5 6
C4H6O Cyclobutanone rCC 1.556   1.541 -0.015 3 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.456 -0.014 1 5
NaH sodium hydride rNaH 1.887 ±0.000 1.872 -0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.203 -0.014 2 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.356 -0.012 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.459 -0.011 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.681 -0.011 1 2
F2O Difluorine monoxide rFO 1.405   1.395 -0.010 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.397 -0.010 2 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.360 -0.010 1 5
NF nitrogen fluoride rNF 1.317   1.308 -0.009 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
AlN Aluminum nitride rN#Al 1.786   1.778 -0.008 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.414 -0.008 5 14
C5H10 2-Pentene, (Z)- rCC 1.490   1.482 -0.008 8 14
HNO3 Nitric acid rNO 1.406   1.398 -0.008 1 2
LiOH lithium hydroxide rLiO 1.582   1.574 -0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.797 -0.007 8 9
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.104 -0.007 3 4
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.973 -0.007 6 8
C3H3NO Oxazole rCO 1.357 ±0.003 1.351 -0.006 1 2
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
CH3ONO Methyl nitrite rNO 1.398   1.392 -0.006 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.545 -0.006 3 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.529 -0.006 1 2
C4H6O Cyclobutanone rCC 1.527   1.522 -0.005 2 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.591 -0.005 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
C6H6 Fulvene rC=C 1.349 ±0.002 1.344 -0.005 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.471 -0.004 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.771 -0.003 1 2
ClCN chlorocyanogen rCCl 1.629   1.626 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
MgS magnesium sulfide rMgS 2.143   2.141 -0.002 1 2
C2H Ethynyl radical rC#C 1.217   1.215 -0.001 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.392 -0.001 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.354 -0.001 3 5
SiN Silicon nitride rSiN 1.575   1.574 -0.001 1 2
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
KCl Potassium Chloride rKCl 2.667 ±0.000 2.667 0.000 1 2
Br2 Bromine diatomic rBrBr 2.281   2.281 0.000 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.677 0.001 1 2
SiC silicon monocarbide rCSi 1.722   1.723 0.001 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.458 0.001 2 5
AlC Aluminum carbide rC=Al 1.955   1.956 0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.277 0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
LiO lithium oxide rLiO 1.688   1.690 0.001 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.653 0.001 1 2
BeO beryllium oxide rBe=O 1.331   1.332 0.002 1 2
BeF Beryllium monofluoride rBeF 1.361   1.363 0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.002 1 2
CH3ONO Methyl nitrite rCH 1.102   1.104 0.002 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.204 0.002 2 4
C5H10 2-Pentene, (E)- rCC 1.484   1.487 0.003 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.808 0.004 5 8
BF3 Borane, trifluoro- rBF 1.307   1.311 0.004 1 2
BeCl beryllium monochloride rBeCl 1.797   1.801 0.004 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.170 0.004 1 2
N3 azide radical rNN 1.181   1.186 0.005 1 2
CP Carbon monophosphide rC#P 1.562   1.567 0.005 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.342 0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
BN boron nitride rB=N 1.325   1.330 0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.343 0.006 3 5
HOBr Hypobromous acid rBrO 1.834   1.840 0.006 2 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.169 0.006 1 2
CH2 Methylene rCH 1.085   1.091 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.097 0.006 3 9
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.719 0.006 1 4
O2 Oxygen diatomic rO=O 1.208   1.214 0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.097 0.007 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.160 0.007 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.447 0.007 1 2
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.421 0.007 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.661 0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.099 0.007 2 7
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.187 0.007 1 3
HClO4 perchloric acid rOH 0.980   0.987 0.007 3 6
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.036 0.007 1 2
BeS beryllium sulfide rBe=S 1.742   1.749 0.007 1 2
BO boron monoxide rB=O 1.205   1.212 0.007 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.767 0.008 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.103 0.008 5 8
PF5 Phosphorus pentafluoride rFP 1.577   1.585 0.008 1 5
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
AlO Aluminum monoxide rAlO 1.618   1.626 0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.106 0.009 5 6
CH3NC methyl isocyanide rCH 1.094   1.103 0.009 1 4
GeH germylidene rGeH 1.588   1.597 0.009 1 2
PN Phosphorus mononitride rP#N 1.491   1.500 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
AsH3 Arsine rAsH 1.511 ±0.000 1.520 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.102 0.010 4 11
BrO Bromine monoxide rOBr 1.718   1.727 0.010 1 2
AlS Aluminum sulfide rAlS 2.029   2.039 0.010 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.092 0.010 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
O2+ diatomic oxygen cation rOO 1.116   1.126 0.010 1 2
ClCN chlorocyanogen rC#N 1.161   1.171 0.010 2 3
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
C3H8 Propane rCH 1.096   1.106 0.010 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.656 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.153 0.011 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.088 0.011 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.193 0.011 6 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.303 0.011 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.188 0.011 1 2
SiH3F monofluorosilane rSiF 1.595   1.605 0.011 1 2
C4H6 Cyclobutene rCH 1.094   1.105 0.011 3 7
BS boron sulfide rBS 1.609   1.620 0.011 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.254 0.011 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.821 0.011 1 3
CH2CO Ketene rC=O 1.162   1.173 0.011 2 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.106 0.011 2 6
HOCl hypochlorous acid rClO 1.691   1.702 0.012 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.100 0.012 5 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.112 0.012 1 11
C5H8O Cyclopentanone rCC 1.504   1.516 0.012 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.127 0.012 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.104 0.012 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.104 0.012 3 6
P2 Phosphorus diatomic rP#P 1.893   1.905 0.012 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.414 0.012 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.101 0.012 4 10
C3H4O Methylketene rCH 1.083   1.095 0.012 2 5
C4H6 Cyclobutene rCH 1.083   1.095 0.012 1 5
N2 Nitrogen diatomic rN#N 1.098   1.110 0.013 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.732 0.013 1 2
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.141 0.013 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.104 0.013 2 5
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.205 0.013 2 4
C6H6 Fulvene rCH 1.080 ±0.005 1.093 0.013 5 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.103 0.013 9 11
PCl5 Phosphorus pentachloride rPCl 2.124   2.137 0.013 1 5
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
HS+ sulfur monohydride cation rSH 1.374   1.388 0.013 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.104 0.014 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.092 0.014 3 9
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.116 0.014 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.103 0.014 9 10
SiF silicon monofluoride rSiF 1.604   1.619 0.014 1 2
H2O Water rOH 0.958 ±0.000 0.972 0.014 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.088 0.014 5 8
CS carbon monosulfide rC#S 1.535   1.549 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.113 0.014 1 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.077 0.015 4 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.932 0.015 1 2
C3H4 cyclopropene rCH 1.088   1.103 0.015 1 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.090 0.015 4 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.102 0.015 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.090 0.015 2 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.932 0.015 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.101 0.015 1 5
CHONH2 formamide rNH 1.001   1.016 0.015 3 6
SiHCl3 Trichlorosilane rSiCl 2.020   2.036 0.016 1 3
C3H4 cyclopropene rCH 1.072   1.088 0.016 2 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.111 0.016 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.627 0.016 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.094 0.016 3 8
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
SF Monosulfur monofluoride rSF 1.599   1.616 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.116 0.016 3 8
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.790 0.016 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.645 0.016 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.103 0.017 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.629 0.017 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.102 0.017 1 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.343 0.017 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.613 0.017 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.779 0.017 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.106 0.017 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.527 0.017 1 2
C3H4O Methylketene rCH 1.083   1.101 0.018 3 6
SiF4 Silicon tetrafluoride rSiF 1.554   1.572 0.018 1 2
HO2 Hydroperoxy radical rOH 0.971   0.988 0.018 1 3
CHONH2 formamide rNH 1.001   1.019 0.018 3 5
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.148 0.018 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.039 0.018 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.114 0.018 1 5
P2H4 H2PPH2 rPH 1.417   1.435 0.018 1 3
OH Hydroxyl radical rOH 0.970   0.988 0.018 1 2
PS phosphorus sulfide rP=S 1.900   1.919 0.019 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.483 0.019 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.609 0.019 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.844 0.019 1 2
HOBr Hypobromous acid rOH 0.961   0.980 0.019 1 2
P2H4 H2PPH2 rPH 1.414   1.433 0.019 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.949 0.019 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.294 0.019 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.294 0.020 1 2
HS- mercapto anion rSH 1.343   1.363 0.020 1 2
HS Mercapto radical rSH 1.341   1.361 0.020 1 2
B2 Boron diatomic rBB 1.590   1.610 0.020 1 2
CCl carbon monochloride rCCl 1.649   1.669 0.020 1 2
SiH3F monofluorosilane rSiH 1.476   1.496 0.020 1 3
SCl sulfur monochloride rSCl 1.975   1.996 0.020 1 2
NH2CONH2 Urea rNH 0.998   1.019 0.021 4 8
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.628 0.021 1 2
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.107 0.021 3 5
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.101 0.021 1 9
D2 Deuterium diatomic rDD 0.742   0.763 0.022 1 2
BeH beryllium monohydride rBeH 1.343   1.364 0.022 1 2
H2 Hydrogen diatomic rHH 0.741   0.763 0.022 1 2
HD Deuterium hydride rDH 0.741   0.763 0.022 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.465 0.022 1 2
OH- hydroxide anion rOH 0.964   0.986 0.022 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.675 0.023 1 2
NH Imidogen rNH 1.036   1.059 0.023 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.338 0.024 1 2
CCl2 dichloromethylene rCCl 1.711   1.736 0.025 1 2
C3H7N Cyclopropylamine rCH 1.080   1.105 0.025 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.038 0.025 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.523 0.026 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.014 0.026 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.046 0.026 1 2
PO Phosphorus monoxide rP=O 1.476   1.502 0.026 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.451 0.027 1 2
C3O2 Carbon suboxide rC=O 1.146   1.173 0.027 2 4
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.562 0.028 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.488 0.028 1 2
MgOH magnesium hydroxide rOH 0.940   0.968 0.028 1 3
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
C2H Ethynyl radical rCH 1.047   1.077 0.030 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.696 0.030 1 2
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.617 0.032 1 3
SiH Silylidyne rSiH 1.520   1.552 0.032 1 2
SSO Disulfur monoxide rS=O 1.456   1.489 0.033 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.925 0.034 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.629 0.034 1 2
SSO Disulfur monoxide rS=S 1.884   1.918 0.034 2 3
BH Boron monohydride rBH 1.232   1.268 0.035 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.449 0.035 1 2
PO- phosphorus monoxide anion rOP 1.540   1.575 0.035 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.756 0.035 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.449 0.036 1 2
MgOH magnesium hydroxide rMgO 1.767   1.803 0.036 1 2
SO Sulfur monoxide rS=O 1.481   1.517 0.036 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.537 0.037 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.542 0.038 1 2
AlH aluminum monohydride rAlH 1.648   1.687 0.040 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.587 0.042 1 4
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.009 0.042 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.101 0.043 12 13
HClO4 perchloric acid rOCl 1.641 ±0.002 1.685 0.044 1 3
CH3CH2O Ethoxy radical rCH 1.088   1.133 0.045 2 7
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.587 0.048 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.738 0.049 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.450 0.050 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.460 0.056 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.770 0.056 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.662 0.059 1 3
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.661 0.063 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.161 0.080 1 2
CaCl calcium monochloride rClCa 2.437   2.525 0.088 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.115 0.113 1 2
CaO Calcium monoxide rOCa 1.822   2.006 0.184 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.256 0.216 1 3
335 molecules.