National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.836 -0.753 1 2
Na2 Sodium diatomic rNaNa 3.079   2.388 -0.691 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.055 -0.475 1 2
NaLi lithium sodium rLiNa 2.889   2.451 -0.438 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.428 -0.346 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.672 -0.214 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.531 -0.214 1 2
GeH germylidene rHGe 1.588   1.397 -0.191 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.313 -0.189 1 2
B2 Boron diatomic rBB 1.590   1.410 -0.180 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.765 -0.161 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.213 -0.148 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.599 -0.146 1 2
MgS magnesium sulfide rMgS 2.143   1.999 -0.144 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.921 -0.130 1 2
LiOH lithium hydroxide rLiO 1.582   1.454 -0.128 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.439 -0.125 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.049 -0.121 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.552 -0.114 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.542 -0.110 1 2
As2 Arsenic diatomic rAs#As 2.103   1.997 -0.105 1 2
MgO magnesium oxide rMgO 1.749   1.663 -0.086 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.935 -0.086 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.526 -0.069 1 2
AlS Aluminum sulfide rAlS 2.029   1.961 -0.068 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.473 -0.062 1 2
CuH Copper monohydride rHCu 1.463   1.402 -0.061 1 2
BeS beryllium sulfide rBe=S 1.742   1.681 -0.060 1 2
LiO lithium oxide rLiO 1.688   1.630 -0.058 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.020 -0.057 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.107 -0.057 1 2
AlH aluminum monohydride rAlH 1.648   1.595 -0.053 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.428 -0.052 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.663 -0.046 1 3
As4 Arsenic tetramer rAsAs 2.435   2.390 -0.045 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.219 -0.045 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.468 -0.042 1 2
BeF Beryllium monofluoride rBeF 1.361   1.321 -0.040 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.653 -0.039 1 2
AlC Aluminum carbide rC=Al 1.955   1.916 -0.039 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.208 -0.038 1 2
F2 Fluorine diatomic rFF 1.412   1.374 -0.038 1 2
SiC silicon monocarbide rC-Si 1.722   1.685 -0.037 1 2
B2H6 Diborane rBH 1.200   1.166 -0.034 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.448 -0.032 1 2
SiH3Cl chlorosilane rSiH 1.475   1.445 -0.030 1 3
P2 Phosphorus diatomic rP#P 1.893   1.865 -0.028 1 2
BS boron sulfide rBS 1.609   1.582 -0.028 1 2
SiH3F monofluorosilane rSiH 1.476   1.449 -0.027 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.490 -0.025 4 5
AlN Aluminum nitride rN#Al 1.786   1.761 -0.025 1 2
BeH beryllium monohydride rBeH 1.343   1.319 -0.024 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.304 -0.023 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.907 -0.022 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.555 -0.021 11 15
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
BH3 boron trihydride rBH 1.190   1.173 -0.017 1 2
C7H16 heptane rCH 1.121 ±0.007 1.104 -0.017 1 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.543 -0.017 3 5
SiH Silylidyne rSiH 1.520   1.505 -0.015 1 2
D2 Deuterium diatomic rDD 0.742   0.728 -0.013 1 2
H2 Hydrogen diatomic rHH 0.741   0.728 -0.013 1 2
HD Deuterium hydride rDH 0.741   0.728 -0.013 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.451 -0.013 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.104 -0.013 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.643 -0.011 1 2
AlO Aluminum monoxide rAlO 1.618   1.607 -0.011 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.464 -0.009 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.529 -0.007 1 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.361 -0.007 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.468 -0.007 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.106 -0.006 1 5
BeO beryllium oxide rBe=O 1.331   1.325 -0.006 1 2
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
C2H2O2 Ethanedial rCH 1.132   1.127 -0.005 1 3
P2H4 H2PPH2 rPH 1.417   1.412 -0.005 1 3
C9H8 Indene rCC 1.415 ±0.170 1.411 -0.004 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.100 -0.004 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.102 -0.003 2 5
P2H4 H2PPH2 rPH 1.414   1.411 -0.003 1 4
CH3CH2CHO Propanal rCH 1.103   1.100 -0.003 1 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.109 -0.002 3 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.343 -0.002 2 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.932 -0.002 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.734 -0.002 1 2
C2H2 Acetylene rC#C 1.203   1.201 -0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.098 -0.001 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.313 -0.001 1 2
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.562 0.001 1 5
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.469 0.002 1 2
CH3CH2OH Ethanol rCH 1.098   1.100 0.002 1 6
C6H12 Cyclohexane rCH 1.101   1.104 0.003 1 7
H2Se Hydrogen selenide rHSe 1.460   1.463 0.003 1 2
BeCl beryllium monochloride rBeCl 1.797   1.800 0.003 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.475 0.003 6 8
SiH+ silicon monohydride cation rHSi 1.504   1.508 0.004 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.270 0.004 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.104 0.004 5 11
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.092 0.005 11 12
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.880 0.005 1 2
C8H8 cubane rCH 1.097   1.102 0.005 1 9
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
CH2NH Methanimine rCH 1.103   1.109 0.006 1 3
CH3CH2SH ethanethiol rCH 1.095   1.101 0.006 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
CH3ONO Methyl nitrite rCH 1.102   1.109 0.007 1 4
C4H10O Methyl propyl ether rCH 1.093   1.100 0.007 5 6
C5H5N Pyridine rC:C 1.400   1.408 0.008 2 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.096 0.008 2 3
C3H8 Propane rCH 1.096   1.104 0.008 1 4
C4H8 cyclobutane rCH 1.093   1.102 0.008 1 5
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
C4H10O Methyl propyl ether rCH 1.107   1.116 0.009 10 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.101 0.009 3 9
C5H10 2-Pentene, (Z)- rCH 1.092   1.101 0.009 1 2
C4H10O Ethoxy ethane rCH 1.092   1.101 0.009 4 10
CH3CH2SH ethanethiol rCH 1.092   1.101 0.009 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.106 0.009 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.101 0.009 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.685 0.009 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.099 0.009 1 7
CH2CO Ketene rCH 1.083   1.092 0.009 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.379 0.009 1 2
C4H10O Methyl propyl ether rCH 1.091   1.101 0.010 5 8
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
C4H10O Methyl propyl ether rCH 1.094   1.104 0.010 13 14
C2H5F fluoroethane rCH 1.091 ±0.007 1.101 0.010 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.347 0.010 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.347 0.010 3 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.524 0.010 3 9
C4H10O Ethoxy ethane rCH 1.090   1.100 0.010 4 12
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.523 0.010 9 10
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
C2H5F fluoroethane rCH 1.090 ±0.007 1.100 0.010 2 7
CH2CHCl Ethene, chloro- rCH 1.090   1.100 0.010 1 4
C6H12 Cyclohexane rCH 1.093   1.104 0.011 1 13
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.098 0.011 1 7
F2O Difluorine monoxide rFO 1.405   1.416 0.011 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.562 0.011 9 12
CFCl3 Trichloromonofluoromethane rCF 1.345   1.356 0.011 1 2
BH Boron monohydride rBH 1.232   1.244 0.012 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.098 0.012 3 7
C3H4N2 1H-Pyrazole rCH 1.080   1.092 0.012 3 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.103 0.012 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.411 0.013 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.111 0.013 3 5
CH3CH2OH Ethanol rCH 1.088   1.101 0.013 1 5
FO Oxygen monofluoride rFO 1.354   1.367 0.013 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.103 0.013 9 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.099 0.013 3 8
C3H4N2 1H-Pyrazole rCH 1.083   1.096 0.013 5 6
CH3NC methyl isocyanide rCH 1.094   1.107 0.013 1 4
CH3CH2CHO Propanal rCH 1.115   1.128 0.013 3 10
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.108 0.013 2 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
C3H4N2 1H-Pyrazole rCH 1.082   1.096 0.014 1 2
C4H10O Methyl propyl ether rCH 1.099   1.113 0.014 1 2
CH3CHO Acetaldehyde rCH 1.086   1.100 0.014 2 5
CH2 Methylene rCH 1.085   1.099 0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.103 0.014 9 10
CH3NO3 Methyl nitrate rCH 1.095   1.109 0.014 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.101 0.014 1 2
CH3CHO Acetaldehyde rCH 1.114   1.128 0.014 1 4
C3H4 cyclopropene rCH 1.088   1.103 0.015 1 6
C6H5OH phenol rCH 1.084   1.099 0.015 2 9
C6H5OH phenol rCH 1.082   1.097 0.015 4 11
C4H5NO 3-Methylisoxazole rCC 1.514   1.529 0.015 1 8
C4H6 Cyclobutene rCH 1.083   1.098 0.015 1 5
CH3ONO Methyl nitrite rCH 1.090   1.105 0.015 1 3
C4H4N2 Succinonitrile rCC 1.561   1.576 0.015 1 2
C2H5N Aziridine rCH 1.084   1.099 0.015 3 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.106 0.016 8 10
CH3CH2SH ethanethiol rCH 1.090   1.106 0.016 2 7
C4H10O Propane, 2-methoxy- rCH 1.095   1.111 0.016 1 2
C4H10O Ethoxy ethane rCH 1.100   1.116 0.016 2 6
C2H5N Aziridine rCH 1.083   1.099 0.016 3 5
Li2 Lithium diatomic rLiLi 2.673   2.689 0.016 1 2
BO boron monoxide rB=O 1.205   1.220 0.016 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.100 0.016 2 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.462 0.017 7 8
CH2CHF Ethene, fluoro- rCH 1.077   1.094 0.017 2 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.942 0.017 1 4
CH2CHCl Ethene, chloro- rCH 1.079   1.097 0.018 2 5
C5H8 Cyclopentene rCC 1.518   1.536 0.018 2 4
C2H2 Acetylene rCH 1.063   1.081 0.018 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.583 0.018 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.549 0.019 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.107 0.019 5 6
C4H6O Cyclobutanone rCC 1.556   1.575 0.019 3 5
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.127 0.019 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.101 0.019 1 3
CH3CCH propyne rCH 1.060   1.079 0.019 3 4
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.396 0.019 5 7
CH3OCHO methyl formate rCH 1.086   1.105 0.019 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.106 0.019 2 7
CH3NHCH3 Dimethylamine rCH 1.084   1.104 0.020 3 9
C3H4 cyclopropene rCH 1.072   1.092 0.020 2 4
B2H6 Diborane rBH 1.320   1.340 0.020 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.525 0.020 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.538 0.020 3 7
C5H5N Pyridine rC:C 1.390   1.410 0.020 3 5
PS phosphorus sulfide rP=S 1.900   1.921 0.021 1 2
C2 Carbon diatomic rC=C 1.243   1.263 0.021 1 2
BN boron nitride rB=N 1.325   1.346 0.021 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 8 9
SiO Silicon monoxide rSiO 1.510 ±0.000 1.531 0.021 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.106 0.021 2 4
C6H5OCH3 Anisole rCO 1.399   1.421 0.022 1 7
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.084 0.022 4 5
CH3OCHO methyl formate rCH 1.101   1.123 0.022 3 8
CH3CHS Thioacetaldehyde rCH 1.089   1.111 0.022 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.113 0.022 1 2
C6H5OH phenol rCH 1.076   1.099 0.023 3 10
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.102 0.023 1 9
HBr hydrogen bromide rHBr 1.414 ±0.000 1.437 0.023 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.111 0.023 2 5
C6H5OH phenol rC:C 1.398   1.421 0.023 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.554 0.023 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.109 0.023 3 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.118 0.023 1 4
C5H9N Pentanenitrile rCC 1.478   1.502 0.024 4 6
C10H8 naphthalene rC:C 1.410   1.434 0.024 2 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.490 0.024 2 3
C4H4N2 1,3-Diazine rCH 1.082   1.106 0.024 2 8
C4H10O Methyl propyl ether rCC 1.530   1.555 0.025 5 13
C4H4N2 1,3-Diazine rCH 1.079   1.104 0.025 3 9
C5H8 Cyclobutane, methylene- rCC 1.524   1.549 0.025 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.202 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.561 0.025 1 2
C4H6 Cyclobutene rCC 1.517   1.543 0.026 1 3
C3H7N Cyclopropylamine rCH 1.080   1.106 0.026 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.534 0.026 2 6
PN Phosphorus mononitride rP#N 1.491   1.517 0.026 1 2
C7H16 heptane rCC 1.534   1.560 0.026 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.459 0.027 8 10
C4H10O Methyl propyl ether rCH 1.086   1.113 0.027 1 4
C3H6 Cyclopropane rCC 1.501   1.528 0.027 1 2
BF3 Borane, trifluoro- rBF 1.307   1.334 0.027 1 2
HS Mercapto radical rSH 1.341   1.368 0.027 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.110 0.028 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.119 0.029 1 4
CH3CH2CHO Propanal rCC 1.523   1.552 0.029 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.560 0.029 1 2
CH3CH2OH Ethanol rCH 1.086   1.116 0.030 2 8
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.380 0.030 1 4
CS carbon monosulfide rC#S 1.535   1.565 0.030 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.559 0.031 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.560 0.031 7 10
C3H5 Allyl radical rCH 1.069   1.101 0.032 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.546 0.032 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.836 0.032 5 8
C3H6O Propylene oxide rCC 1.513   1.546 0.033 2 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.504 0.033 1 5
LiOH lithium hydroxide rOH 0.969   1.003 0.034 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.510 0.035 1 2
C4H4N2 Pyridazine rCH 1.064   1.099 0.035 1 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.586 0.035 3 6
C2H Ethynyl radical rCH 1.047   1.082 0.035 1 3
C4H4N2 Succinonitrile rCC 1.465   1.500 0.035 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.959 0.035 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.511 0.036 3 4
C3O2 Carbon suboxide rC=C 1.251   1.288 0.037 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.544 0.037 1 2
HS+ sulfur monohydride cation rHS 1.374   1.412 0.038 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.257 0.038 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.168 0.038 1 2
SiF silicon monofluoride rSiF 1.604   1.643 0.039 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.205 0.039 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.496 0.039 2 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.368 0.039 1 7
C4H10O Ethoxy ethane rCC 1.517   1.556 0.039 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.982 0.040 1 2
C5H8 Spiropentane rCC 1.470   1.510 0.040 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.530 0.040 8 14
C4H4N2 1,3-Diazine rC:N 1.350   1.391 0.041 3 5
C6H5OCH3 Anisole rCO 1.433   1.474 0.041 7 8
CH2CHCH2CH3 1-Butene rCC 1.493   1.535 0.042 2 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.474 0.042 4 6
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.469 0.043 1 2
ClCN chlorocyanogen rC#N 1.161   1.203 0.043 2 3
CN Cyano radical rC#N 1.172   1.215 0.043 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.024 0.044 6 8
CH3COCl Acetyl Chloride rC=O 1.187   1.232 0.045 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.063 0.045 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.551 0.045 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.211 0.045 2 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.561 0.045 10 13
C4H10O Methyl propyl ether rCC 1.516   1.562 0.046 10 13
CH3OCHO methyl formate rCO 1.437   1.483 0.046 1 2
C2H2O2 Ethanedial rCC 1.526   1.573 0.047 1 2
NF nitrogen fluoride rNF 1.317   1.364 0.047 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.519 0.048 1 2
MgOH magnesium hydroxide rMgO 1.767   1.815 0.048 1 2
HO2 Hydroperoxy radical rOO 1.331   1.378 0.048 1 2
CCl2O Phosgene rC=O 1.177   1.226 0.050 1 2
C6H5OH phenol rCO 1.364   1.414 0.050 1 7
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.521 0.051 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.275 0.051 1 2
C3H3NO Oxazole rCO 1.357   1.409 0.051 1 5
CH3ONO Methyl nitrite rCO 1.437   1.489 0.052 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.644 0.054 1 2
SiH3F monofluorosilane rSiF 1.595   1.648 0.054 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.469 0.054 3 4
C4H6O Cyclobutanone rCC 1.527   1.581 0.054 2 3
C5H10 2-Pentene, (E)- rCC 1.484   1.539 0.055 4 11
NH2CONH2 Urea rNH 0.998   1.053 0.055 4 8
OCSe Carbonyl selenide rC=O 1.159   1.214 0.055 1 2
C4H10O Methyl propyl ether rCO 1.413   1.469 0.056 1 9
Br2 Bromine diatomic rBrBr 2.281   2.338 0.057 1 2
CH3CH2CHO Propanal rCC 1.509   1.566 0.057 2 3
CH2CO Ketene rC=O 1.162   1.219 0.057 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.473 0.057 1 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.249 0.057 2 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.373 0.057 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.109 0.058 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.480 0.058 5 14
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.848 0.058 1 3
HNCO Isocyanic acid rC=O 1.164   1.223 0.059 3 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.470 0.059 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.188 0.060 1 2
S2 Sulfur diatomic rS=S 1.889   1.951 0.062 1 2
C4H10O Ethoxy ethane rCO 1.411   1.474 0.063 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.568 0.063 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.392 0.064 2 6
HOBr Hypobromous acid rBrO 1.834   1.899 0.065 2 3
SF Monosulfur monofluoride rSF 1.599   1.666 0.066 1 2
HClO4 perchloric acid rHO 0.980   1.046 0.066 3 6
C4H10O Methyl propyl ether rCO 1.408   1.475 0.067 9 10
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.342 0.067 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.342 0.067 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.101 0.068 1 4
H2O Water rOH 0.958 ±0.000 1.027 0.069 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.626 0.072 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.378 0.073 2 4
PO Phosphorus monoxide rP=O 1.476   1.550 0.074 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.423 0.075 1 2
C3O2 Carbon suboxide rC=O 1.146   1.222 0.076 2 4
HOBr Hypobromous acid rOH 0.961   1.038 0.077 1 2
O2 Oxygen diatomic rO=O 1.208   1.285 0.078 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.098 0.078 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.431 0.078 5 10
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.995 0.078 1 2
HO2 Hydroperoxy radical rOH 0.971   1.049 0.078 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.995 0.078 1 2
NH Imidogen rNH 1.036   1.115 0.079 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.792 0.080 2 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.469 0.081 1 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.801 0.081 2 5
OH Hydroxyl radical rOH 0.970   1.051 0.081 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.085 0.082 1 2
N2 Nitrogen diatomic rN#N 1.098   1.181 0.083 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.911 0.086 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.240 0.086 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.584 0.087 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.527 0.087 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.380 0.088 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.470 0.088 1 4
CH3ONO Methyl nitrite rNO 1.398   1.487 0.089 2 6
PF+ phosphorus monofluoride cation rFP 1.500   1.590 0.090 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.810 0.090 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.206 0.091 1 2
CH3OCHO methyl formate rCO 1.334   1.425 0.091 2 3
CH3ONO Methyl nitrite rN=O 1.182   1.273 0.091 6 7
CH3COCl Acetyl Chloride rCCl 1.798   1.889 0.091 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.228 0.092 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.642 0.096 1 2
PO- phosphorus monoxide anion rOP 1.540   1.638 0.098 1 2
MgOH magnesium hydroxide rOH 0.940   1.038 0.098 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.222 0.098 1 5
PO2 Phosphorus dioxide rP=O 1.467   1.565 0.099 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.875 0.099 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.747 0.101 1 2
ClCN chlorocyanogen rCCl 1.629   1.730 0.101 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.680 0.103 1 5
CCl2O Phosgene rCCl 1.737   1.845 0.108 2 3
HNO3 Nitric acid rNO 1.406   1.515 0.109 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.722 0.110 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.877 0.113 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.742 0.113 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.925 0.115 1 3
HOCl hypochlorous acid rClO 1.691   1.806 0.115 1 3
SO Sulfur monoxide rS=O 1.481   1.598 0.117 1 2
SSO Disulfur monoxide rS=S 1.884   2.004 0.120 2 3
SCl sulfur monochloride rSCl 1.975   2.097 0.122 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.547 0.123 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.886 0.124 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.305 0.125 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.569 0.126 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.734 0.127 1 2
NO+ nitric oxide cation rN=O 1.066   1.196 0.130 1 2
O2+ diatomic oxygen cation rOO 1.116   1.247 0.131 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.121 0.133 1 2
BrO Bromine monoxide rOBr 1.718   1.851 0.133 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.538 0.136 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.675 0.141 1 2
CCl2 dichloromethylene rCCl 1.711   1.852 0.141 1 2
OH- hydroxide anion rOH 0.964   1.118 0.154 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.176 0.156 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.756 0.160 1 3
CCl carbon monochloride rCCl 1.649   1.816 0.167 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.764 0.168 1 2
SSO Disulfur monoxide rS=O 1.456   1.625 0.169 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.756 0.171 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.923 0.176 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.592 0.179 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.904 0.191 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.088 0.197 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.631 0.200 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.747 0.202 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.924 0.203 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.992 0.215 1 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.763 0.224 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.937 0.334 1 3
C3H3NO Oxazole rCH 1.075   1.437 0.362 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.469 0.382 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.990 0.392 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.808 0.394 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.806 0.406 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.811 0.407 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 2.096 0.455 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.862 0.645 2 5
N2O3 Dinitrogen trioxide rN=O 1.202   2.594 1.392 2 4
441 molecules.