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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.976 -0.101 1 2
Na2 Sodium diatomic rNaNa 3.079   2.983 -0.096 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.077 -0.094 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.506 -0.070 11 15
KBr Potassium Bromide rKBr 2.821 ±0.000 2.757 -0.063 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.665 -0.059 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.504 -0.056 3 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.912 -0.055 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.418 -0.054 6 8
KCl Potassium Chloride rKCl 2.667 ±0.000 2.613 -0.053 1 2
CaCl calcium monochloride rClCa 2.437   2.390 -0.047 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.515 -0.046 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.731 -0.044 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.007 -0.044 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.200 -0.043 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.704 -0.041 1 2
CuH Copper monohydride rCuH 1.463   1.422 -0.040 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.474 -0.040 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.466 -0.039 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.515 -0.036 9 12
NaLi lithium sodium rLiNa 2.889   2.853 -0.036 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 1.967 -0.036 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.095 -0.035 2 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.482 -0.032 3 9
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.482 -0.031 9 10
NaF sodium fluoride rNaF 1.926 ±0.000 1.895 -0.030 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.397 -0.029 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.443 -0.028 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.098 -0.028 3 7
CaO Calcium monoxide rOCa 1.822   1.794 -0.028 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.406 -0.026 8 10
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.482 -0.026 2 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.504 -0.026 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.389 -0.026 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.389 -0.026 3 4
C9H8 Indene rCC 1.415 ±0.170 1.389 -0.026 1 2
CH3ONO Methyl nitrite rCO 1.437   1.412 -0.025 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.478 -0.024 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.346 -0.024 1 2
C3H4O Cyclopropanone rCC 1.575   1.552 -0.023 3 4
LiOH lithium hydroxide rLiO 1.582   1.558 -0.023 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.194 -0.023 2 5
HO2 Hydroperoxy radical rOO 1.331   1.309 -0.022 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.497 -0.021 3 7
CrH Chromium hydride rHCr 1.655 ±0.001 1.634 -0.021 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.504 -0.020 1 3
FO Oxygen monofluoride rFO 1.354   1.334 -0.020 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.494 -0.020 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.455 -0.020 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.491 -0.019 2 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.246 -0.019 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.528 -0.018 1 2
C4H6 Cyclobutene rCC 1.517   1.500 -0.017 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.453 -0.017 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.154 -0.017 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.459 -0.017 5 6
C4H6O Cyclobutanone rCC 1.556   1.539 -0.017 3 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.352 -0.016 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.549 -0.015 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.005 -0.015 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.482 -0.015 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.300 -0.014 1 2
NF nitrogen fluoride rNF 1.317   1.303 -0.014 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.347 -0.014 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.457 -0.013 1 3
LiO lithium oxide rLiO 1.688   1.676 -0.013 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.930 -0.012 1 2
AlN Aluminum nitride rN#Al 1.786   1.775 -0.012 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.358 -0.012 1 5
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.396 -0.011 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.876 -0.010 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.480 -0.010 8 14
C2H Ethynyl radical rC#C 1.217   1.206 -0.010 1 2
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.794 -0.010 8 9
OCSe Carbonyl selenide rC=Se 1.709   1.699 -0.010 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.339 -0.009 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.259 -0.009 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.348 -0.009 1 2
LiOH lithium hydroxide rOH 0.969   0.960 -0.009 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.972 -0.008 6 8
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.103 -0.008 3 4
F2O Difluorine monoxide rFO 1.405   1.397 -0.008 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.414 -0.008 5 14
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
ClCN chlorocyanogen rCCl 1.629   1.621 -0.008 1 2
NO3 Nitrogen trioxide rNO 1.238   1.230 -0.007 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.544 -0.007 3 6
MgO magnesium oxide rMgO 1.749   1.742 -0.007 1 2
C4H6O Cyclobutanone rCC 1.527   1.520 -0.007 2 3
O2+ diatomic oxygen cation rOO 1.116   1.110 -0.006 1 2
As2 Arsenic diatomic rAs#As 2.103   2.097 -0.006 1 2
C10H8 naphthalene rC:C 1.410   1.404 -0.006 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.196 -0.006 2 4
SiN Silicon nitride rSiN 1.575   1.570 -0.006 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.525 -0.005 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.099 -0.005 1 7
NO Nitric oxide rN=O 1.154 ±0.000 1.149 -0.005 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.350 -0.005 3 5
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.175 -0.005 1 3
SiC silicon monocarbide rCSi 1.722   1.717 -0.005 1 2
BeO beryllium oxide rBe=O 1.331   1.326 -0.005 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.716 -0.004 1 2
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.648 -0.004 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.390 -0.003 1 2
CN Cyano radical rC#N 1.172   1.168 -0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.607 -0.003 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.689 -0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.139 -0.003 1 3
BeCl beryllium monochloride rBeCl 1.797   1.794 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.096 -0.003 1 6
N3 azide radical rNN 1.181   1.178 -0.003 1 2
O2 Oxygen diatomic rO=O 1.208   1.205 -0.003 1 2
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
CP Carbon monophosphide rC#P 1.562   1.560 -0.002 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.175 -0.002 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.455 -0.002 2 5
MgS magnesium sulfide rMgS 2.143   2.140 -0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.064 -0.002 1 2
BeS beryllium sulfide rBe=S 1.742   1.740 -0.002 1 2
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
CH3ONO Methyl nitrite rN=O 1.182   1.180 -0.002 6 7
NS+ nitrogen sulfide cation rNS 1.440   1.439 -0.001 1 2
AlC Aluminum carbide rC=Al 1.955   1.954 -0.001 1 2
BO boron monoxide rB=O 1.205   1.204 -0.001 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.337 -0.000 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 -0.000 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.484 -0.000 4 11
HNO3 Nitric acid rNO 1.406   1.406 0.000 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.596 0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.676 0.000 1 2
ClCN chlorocyanogen rC#N 1.161   1.161 0.000 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.129 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.805 0.001 5 8
CH3ONO Methyl nitrite rCH 1.102   1.103 0.001 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.338 0.001 3 5
N2 Nitrogen diatomic rN#N 1.098   1.099 0.001 1 2
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
CH3ONO Methyl nitrite rNO 1.398   1.400 0.002 2 6
PN Phosphorus mononitride rP#N 1.491   1.493 0.002 1 2
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
BS boron sulfide rBS 1.609   1.613 0.004 1 2
P2 Phosphorus diatomic rP#P 1.893   1.897 0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.197 0.005 2 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.485 0.005 1 2
HClO4 perchloric acid rOH 0.980   0.985 0.005 3 6
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
BeF Beryllium monofluoride rBeF 1.361   1.366 0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.034 0.005 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.779 0.005 1 2
CH3ONO Methyl nitrite rCH 1.090   1.095 0.005 1 3
CH2 Methylene rCH 1.085   1.090 0.005 1 2
CS carbon monosulfide rC#S 1.535   1.540 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.097 0.006 3 9
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.264 0.006 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.006 1 2
C2 Carbon diatomic rC=C 1.243   1.248 0.006 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.473 0.006 1 2
CH2NH Methanimine rCH 1.103   1.109 0.006 1 3
CH3NO3 Methyl nitrate rCH 1.095   1.101 0.006 5 8
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.098 0.006 2 7
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.173 0.007 2 3
CH3NC methyl isocyanide rCH 1.094   1.101 0.007 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.172 0.008 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.041 0.008 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.101 0.009 4 11
CCl carbon monochloride rCCl 1.649   1.658 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
C5H8O Cyclopentanone rCC 1.504   1.513 0.009 2 3
C3H8 Propane rCH 1.096   1.105 0.009 1 4
AlO Aluminum monoxide rAlO 1.618   1.627 0.009 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.104 0.009 2 6
C4H8 cyclobutane rCH 1.093   1.103 0.010 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.092 0.010 2 5
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.100 0.010 1 4
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.605 0.010 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.030 0.010 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.587 0.010 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.545 0.010 1 2
PS phosphorus sulfide rP=S 1.900   1.911 0.011 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.836 0.011 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.102 0.011 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.103 0.011 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.101 0.011 9 11
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.114 0.012 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.101 0.012 4 10
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
BrO Bromine monoxide rOBr 1.718   1.729 0.012 1 2
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
C4H6 Cyclobutene rCH 1.083   1.095 0.012 1 5
HOBr Hypobromous acid rBrO 1.834   1.846 0.012 2 3
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
C3H4O Methylketene rCH 1.083   1.095 0.012 2 5
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.455 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.111 0.012 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.101 0.012 9 10
C6H6 Fulvene rCH 1.080 ±0.005 1.093 0.013 5 11
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.625 0.013 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.942 0.013 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.013 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.075 0.013 4 5
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.086 0.013 5 8
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.099 0.013 1 5
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.775 0.013 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.075 0.013 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.621 0.014 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.089 0.014 4 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.089 0.014 2 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.109 0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.101 0.014 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.494 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.114 0.014 3 8
CHONH2 formamide rNH 1.001   1.015 0.014 3 6
SiHCl3 Trichlorosilane rSiH 1.464   1.479 0.015 1 2
PCl phosphorus chloride rPCl 2.018   2.033 0.015 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.484 0.015 1 2
SiH3Cl chlorosilane rSiH 1.475   1.490 0.015 1 3
B2 Boron diatomic rBB 1.590   1.605 0.015 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.342 0.015 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.490 0.015 1 2
C3H4 cyclopropene rCH 1.072   1.087 0.015 2 4
CCl2 dichloromethylene rCCl 1.711   1.727 0.016 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.933 0.016 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.094 0.016 3 8
CH3CH2O Ethoxy radical rCH 1.086   1.102 0.016 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.105 0.016 1 4
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.112 0.016 1 5
HS+ sulfur monohydride cation rSH 1.374   1.391 0.016 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.101 0.016 1 5
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.146 0.016 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.933 0.016 1 2
SiH3F monofluorosilane rSiH 1.476   1.493 0.016 1 3
C3H4O Methylketene rCH 1.083   1.100 0.017 3 6
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.627 0.017 1 2
C3O2 Carbon suboxide rC=O 1.146   1.163 0.017 2 4
DO Hydroxyl-d rDO 0.970   0.987 0.017 1 2
OH Hydroxyl radical rOH 0.970   0.987 0.017 1 2
CHONH2 formamide rNH 1.001   1.018 0.017 3 5
SO+ sulfur monoxide cation rO=S 1.424   1.442 0.018 1 2
HOBr Hypobromous acid rOH 0.961   0.979 0.018 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.657 0.018 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.032 0.018 1 2
P2H4 H2PPH2 rPH 1.417   1.435 0.018 1 3
SiH3F monofluorosilane rSiF 1.595   1.613 0.018 1 2
P2H4 H2PPH2 rPH 1.414   1.433 0.019 1 4
PO2 Phosphorus dioxide rP=O 1.467   1.485 0.019 1 2
MgCl magnesium monochloride rMgCl 2.199   2.218 0.019 1 2
BeH beryllium monohydride rBeH 1.343   1.362 0.019 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.573 0.019 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.105 0.019 3 5
NH2CONH2 Urea rNH 0.998   1.017 0.019 4 8
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
NH Imidogen rNH 1.036   1.057 0.020 1 2
MgF Magnesium monofluoride rMgF 1.750   1.770 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.100 0.021 1 9
PF phosphorus monofluoride rFP 1.593   1.613 0.021 1 2
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
AsH3 Arsine rAsH 1.511 ±0.000 1.532 0.021 1 2
GeH germylidene rGeH 1.588   1.609 0.021 1 2
SiF silicon monofluoride rSiF 1.604   1.626 0.021 1 2
HOCl hypochlorous acid rClO 1.691   1.712 0.022 1 3
HO2 Hydroperoxy radical rOH 0.971   0.993 0.022 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.758 0.022 1 2
D2 Deuterium diatomic rDD 0.742   0.764 0.022 1 2
H2 Hydrogen diatomic rHH 0.741   0.764 0.023 1 2
HD Deuterium hydride rDH 0.741   0.764 0.023 1 2
NH+ imidogen cation rNH 1.070 ±0.001 1.093 0.023 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.425 0.023 1 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.315 0.023 1 2
OH- hydroxide anion rOH 0.964   0.987 0.023 1 2
C3H7N Cyclopropylamine rCH 1.080   1.103 0.023 1 2
CH Methylidyne rCH 1.120   1.144 0.024 1 2
PO- phosphorus monoxide anion rOP 1.540   1.564 0.024 1 2
MgOH magnesium hydroxide rOH 0.940   0.964 0.024 1 3
H2Se Hydrogen selenide rSeH 1.460   1.484 0.024 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.690 0.025 1 2
PH phosphorus monohydride rPH 1.422   1.447 0.025 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.161 0.025 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.025 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.835 0.025 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.046 0.026 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.026 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.441 0.026 1 2
HS Mercapto radical rSH 1.341   1.367 0.026 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.486 0.026 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.678 0.026 1 2
SSO Disulfur monoxide rS=O 1.456   1.483 0.026 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.439 0.026 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.301 0.026 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.301 0.027 1 2
HS- mercapto anion rSH 1.343   1.370 0.027 1 2
Li2 Lithium diatomic rLiLi 2.673   2.700 0.027 1 2
S2 Sulfur diatomic rS=S 1.889   1.917 0.027 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.442 0.028 1 2
MgH magnesium monohydride rMgH 1.730   1.757 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.343 0.028 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.028 1 2
BH Boron monohydride rBH 1.232   1.260 0.028 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.562 0.028 1 2
SiH Silylidyne rSiH 1.520   1.549 0.029 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.153 0.029 1 5
MgOH magnesium hydroxide rMgO 1.767   1.796 0.029 1 2
C2H Ethynyl radical rCH 1.047   1.076 0.030 1 3
SO Sulfur monoxide rS=O 1.481   1.511 0.030 1 2
SSO Disulfur monoxide rS=S 1.884   1.915 0.030 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.805 0.031 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.535 0.031 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.352 0.031 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.532 0.032 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.628 0.032 1 3
AlH aluminum monohydride rAlH 1.648   1.681 0.033 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.680 0.034 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.663 0.035 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.048 0.036 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.930 0.038 1 2
Si2 Silicon diatomic rSiSi 2.246   2.284 0.038 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.028 0.040 1 2
IF Iodine monofluoride rFI 1.910   1.951 0.041 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
ClFO3 Perchloryl fluoride rCl=O 1.400   1.443 0.043 2 3
CH3CH2O Ethoxy radical rCH 1.088   1.133 0.045 2 7
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.590 0.045 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.760 0.046 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.634 0.048 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.454 0.050 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.764 0.051 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.590 0.051 1 5
BrF3 Bromine trifluoride rFBr 1.721   1.775 0.054 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.697 0.056 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.756 0.067 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.694 0.091 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.695 0.097 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.216 0.135 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.250 0.210 1 3
358 molecules.