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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B97D3/3-21G

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
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.635 -0.169 8 9
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.636 -0.168 5 8
CuO Copper Monoxide rCuO 1.724 ±0.000 1.575 -0.149 1 2
Cu2 Copper diatomic rCuCu 2.220   2.076 -0.143 1 2
B2 Boron diatomic rBB 1.590   1.459 -0.131 1 2
SiC silicon monocarbide rCSi 1.722   1.659 -0.063 1 2
CuH Copper monohydride rCuH 1.463   1.412 -0.051 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.726 -0.048 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.415 -0.042 2 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.090 -0.040 2 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.433 -0.039 6 8
Si2 Silicon diatomic rSiSi 2.246   2.209 -0.037 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.741 -0.035 1 2
C4H10O Ethoxy ethane rCH 1.100   1.066 -0.034 2 6
C5H10 2-Pentene, (E)- rCC 1.576   1.542 -0.034 11 15
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.095 -0.031 3 7
C4H10O Ethoxy ethane rCH 1.092   1.068 -0.024 4 10
LiOH lithium hydroxide rLiO 1.582   1.558 -0.023 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.537 -0.023 3 5
C2H2O2 Ethanedial rCH 1.132   1.111 -0.021 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.058 -0.020 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.517 -0.019 1 5
C4H10O Ethoxy ethane rCH 1.090   1.071 -0.019 4 12
LiF lithium fluoride rLiF 1.564 ±0.000 1.548 -0.016 1 2
C7H16 heptane rCH 1.121 ±0.007 1.105 -0.016 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.101 -0.014 2 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.500 -0.014 1 8
C5H9N Pentanenitrile rCC 1.478   1.465 -0.013 4 6
LiO lithium oxide rLiO 1.688   1.675 -0.013 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.913 -0.013 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.494 -0.011 1 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.093 -0.011 1 7
D2 Deuterium diatomic rDD 0.742   0.730 -0.011 1 2
HD Deuterium hydride rDH 0.741   0.730 -0.011 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.094 -0.011 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.551 -0.010 1 5
C5H8 Ethenylcyclopropane rCH 1.099   1.090 -0.009 1 6
CH3COCl Acetyl Chloride rCH 1.105   1.096 -0.009 2 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.102 -0.009 3 4
N(CH3)3 Trimethylamine rCH 1.109   1.100 -0.009 2 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.360 -0.008 1 2
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.424 -0.008 8 10
C6H5OCH3 Anisole rCO 1.399   1.392 -0.007 1 7
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
GeF Germanium monofluoride rFGe 1.745   1.739 -0.006 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.089 -0.006 5 8
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.052 -0.004 6 7
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
CH3ONO Methyl nitrite rCH 1.102   1.099 -0.003 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.089 -0.003 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.049 -0.002 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.081 -0.002 5 6
MgOH magnesium hydroxide rMgO 1.767   1.765 -0.002 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.080 -0.002 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.512 -0.002 3 9
C4H4N2 Succinonitrile rCC 1.465   1.464 -0.001 1 3
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.550 -0.001 9 12
CH3NO3 Methyl nitrate rNO 1.402   1.401 -0.001 1 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.730 -0.001 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.313 -0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.079 -0.001 3 4
CH3OCHO methyl formate rCH 1.101   1.100 -0.001 3 8
C4H4N2 1,3-Diazine rCH 1.087   1.087 0.000 1 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.087 0.000 11 12
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.513 0.000 9 10
LiNH2 lithium amide rLiN 1.736 ±0.003 1.736 0.000 1 2
C3H6O Propylene oxide rCC 1.513   1.513 0.000 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.088 0.000 5 6
CH3CH2OH Ethanol rCH 1.098   1.098 0.000 1 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.349 0.001 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.091 0.001 1 4
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
C4H4N2 Succinonitrile rCC 1.561   1.562 0.001 1 2
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.091 0.001 1 3
CH3CH2CHO Propanal rCH 1.115   1.117 0.002 3 10
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.499 0.002 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.092 0.002 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.093 0.002 1 3
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.103 0.003 3 6
HClO4 perchloric acid rOH 0.980   0.983 0.003 3 6
CH2 Methylene rCH 1.085   1.088 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.511 0.003 2 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
CH3COCl Acetyl Chloride rCC 1.506   1.509 0.003 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.094 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 7
CH3CHO Acetaldehyde rCH 1.114   1.117 0.003 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
HeH+ Helium hydride cation rHHe 0.790   0.793 0.003 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.077 0.003 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.003 4 7
C6H12 Cyclohexane rCH 1.101   1.105 0.004 1 7
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.095 0.004 2 5
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
CH3NC methyl isocyanide rCH 1.094   1.098 0.004 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.548 0.004 3 4
C5H5N Pyridine rC:C 1.400   1.404 0.004 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.004 4 5
CH3ONO Methyl nitrite rCH 1.090   1.094 0.004 1 3
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.100 0.005 2 6
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
CH2NN diazomethane rC=N 1.300   1.305 0.005 1 2
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
C4H8 cyclobutane rCH 1.093   1.098 0.005 1 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.087 0.005 2 5
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.085 0.005 5 11
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.097 0.005 4 11
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.099 0.005 4 10
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.523 0.005 3 7
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.334 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.098 0.005 4 8
C5H8 Ethenylcyclopropane rCC 1.475   1.481 0.006 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.343 0.006 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.006 1 3
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C6H5OH phenol rCH 1.082   1.088 0.006 4 11
C4H6 Cyclobutene rCH 1.094   1.100 0.006 3 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.084 0.006 3 9
C2H5N Aziridine rCH 1.083   1.089 0.006 3 5
C6H5OH phenol rCH 1.084   1.090 0.006 2 9
C3H8 Propane rCH 1.096   1.102 0.006 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.518 0.006 2 5
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
H2 Hydrogen diatomic rHH 0.741   0.748 0.007 1 2
CH3OCHO methyl formate rCH 1.086   1.093 0.007 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.094 0.007 1 2
C3H4O Methylketene rCH 1.083   1.090 0.007 2 5
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.093 0.007 2 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.482 0.007 3 4
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.553 0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.102 0.007 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.097 0.008 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.232 0.008 1 2
C2H5N Aziridine rCH 1.084   1.092 0.008 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.098 0.008 9 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.105 0.008 5 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.108 0.008 1 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
CH2NN diazomethane rCH 1.075   1.083 0.008 1 4
C5H8 Cyclopentene rCC 1.518   1.526 0.008 2 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.098 0.008 2 7
C2H3Cl Ethene, chloro- rCH 1.079   1.087 0.008 2 5
CH3I methyl iodide rCH 1.084 ±0.003 1.093 0.009 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.523 0.009 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.364 0.009 3 5
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
C6H5OH phenol rC:C 1.398   1.407 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.109 0.009 3 8
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.089 0.009 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.098 0.009 9 10
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
C2H2 Acetylene rC#C 1.203   1.212 0.009 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.102 0.010 5 7
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.105 0.010 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.010 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.490 0.010 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.263 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.109 0.010 1 6
C6H12 Cyclohexane rCH 1.093   1.104 0.011 1 13
C2H5I Ethyl iodide rHC 1.093   1.104 0.011 2 6
C7H16 heptane rCC 1.534   1.545 0.011 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.103 0.011 3 6
ClCN chlorocyanogen rC#N 1.161   1.171 0.011 2 3
C4H4N2 1,3-Diazine rCH 1.079   1.090 0.011 3 9
C4H4N2 1,3-Diazine rC:N 1.350   1.361 0.011 3 5
B2H6 Diborane rBH 1.320   1.331 0.011 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.099 0.011 4 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.103 0.011 1 3
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.030 0.012 2 6
HCCl Chloromethylene rCH 1.119 ±0.036 1.131 0.012 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.438 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.098 0.012 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
LiOH lithium hydroxide rOH 0.969   0.981 0.012 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.041 0.012 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.280 0.012 1 2
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
C5H5N Pyridine rC:C 1.390   1.402 0.012 3 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.101 0.012 4 10
CH3CH2Cl Ethyl chloride rCH 1.090   1.103 0.013 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.993 0.013 6 8
C4H8O2 Ethyl acetate rCC 1.508   1.521 0.013 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.350 0.013 3 5
C6H5OH phenol rCH 1.076   1.089 0.013 3 10
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.483 0.013 1 5
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.543 0.013 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.100 0.014 3 5
BH+ boron monohydride cation rBH 1.215   1.228 0.014 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.529 0.014 5 6
C4H10O Ethoxy ethane rCC 1.517   1.531 0.014 2 4
CH3CH2O Ethoxy radical rCH 1.085   1.099 0.014 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.477 0.014 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.429 0.014 1 2
MgF Magnesium monofluoride rMgF 1.750   1.765 0.015 1 2
MgO magnesium oxide rMgO 1.749   1.764 0.015 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.224 0.015 1 6
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
CH3CH2O Ethoxy radical rCH 1.086   1.101 0.015 1 4
C3H4O Methylketene rCH 1.083   1.099 0.016 3 6
CH3CH2CHO Propanal rCC 1.523   1.539 0.016 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.100 0.016 3 9
CHONH2 formamide rNH 1.001   1.017 0.016 3 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.100 0.016 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
CH3CH2CH2CH3 Butane rCC 1.531   1.548 0.017 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.097 0.017 1 9
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
CHONH2 formamide rNH 1.001   1.019 0.018 3 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.489 0.018 1 2
CCl2O Phosgene rC=O 1.177   1.195 0.018 1 2
N3 azide radical rNN 1.181   1.200 0.019 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.529 0.019 2 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.543 0.019 1 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.180 0.019 2 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.555 0.019 1 2
CN Cyano radical rC#N 1.172   1.192 0.020 1 2
HS+ sulfur monohydride cation rSH 1.374   1.394 0.020 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.496 0.020 5 6
SiHCl3 Trichlorosilane rSiH 1.464   1.484 0.020 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.686 0.020 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.113 0.020 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.187 0.021 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.391 0.021 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.514 0.021 2 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.511 0.021 8 14
C4H6O Cyclobutanone rCC 1.556   1.577 0.021 3 5
CH3COCl Acetyl Chloride rC=O 1.187   1.208 0.021 1 3
CH3CH2OH Ethanol rCH 1.086   1.108 0.022 2 8
SiH3Cl chlorosilane rSiH 1.475   1.497 0.022 1 3
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
C2 Carbon diatomic rC=C 1.243   1.265 0.023 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.539 0.023 10 13
NH+ imidogen cation rNH 1.070 ±0.001 1.093 0.023 1 2
C3H7N Cyclopropylamine rCH 1.080   1.103 0.023 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.493 0.023 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.439 0.024 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.552 0.024 1 3
CH3CH2O Ethoxy radical rCH 1.088   1.112 0.024 2 7
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.504 0.024 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.091 0.025 1 4
C6H5OCH3 Anisole rCO 1.433   1.458 0.025 7 8
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.351 0.025 1 2
C4H6 Cyclobutene rCC 1.517   1.542 0.025 1 3
HNCO Isocyanic acid rC=O 1.164   1.189 0.025 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.590 0.025 3 4
N2 Nitrogen diatomic rN#N 1.098   1.123 0.026 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.371 0.026 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.355 0.026 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.243 0.026 2 5
CN- cyanide anion rC#N 1.177 ±0.004 1.203 0.026 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.531 0.026 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.762 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.536 0.027 2 3
SiH3F monofluorosilane rSiH 1.476   1.503 0.027 1 3
BH Boron monohydride rBH 1.232   1.260 0.027 1 2
P2H4 Diphosphine rPH 1.414   1.442 0.028 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.220 0.028 2 4
GeO Germanium monoxide rOGe 1.625   1.652 0.028 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.116 0.028 2 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.378 0.028 1 4
C6H5OH phenol rCO 1.364   1.393 0.029 1 7
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.201 0.029 1 2
C3H6 Cyclopropane rCC 1.501   1.530 0.029 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.502 0.029 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.489 0.029 1 2
P2H4 Diphosphine rPH 1.417   1.446 0.029 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.358 0.030 2 6
OCSe Carbonyl selenide rC=O 1.159   1.189 0.030 1 2
BeF Beryllium monofluoride rBeF 1.361   1.391 0.030 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.234 0.031 2 4
CH2NN diazomethane rN=N 1.139   1.170 0.031 2 3
NO+ nitric oxide cation rN=O 1.066   1.097 0.031 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.583 0.032 3 6
MgOH magnesium hydroxide rOH 0.940   0.972 0.032 1 3
SiH2F2 difluorosilane rSiH 1.462   1.494 0.032 1 4
C3H4O Cyclopropanone rCC 1.575   1.607 0.032 3 4
C5H10 2-Pentene, (E)- rCC 1.484   1.516 0.032 4 11
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.727 0.032 1 3
BN boron nitride rB=N 1.325   1.358 0.033 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.786 0.033 1 2
HO2 Hydroperoxy radical rOH 0.971   1.004 0.033 1 3
CH2CO Ketene rC=O 1.162   1.196 0.034 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.808 0.034 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.509 0.034 1 2
C4H6O Cyclobutanone rCC 1.527   1.562 0.035 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.433 0.035 1 3
PH+ phosphorus monohydride cation rPH 1.435   1.470 0.035 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.744 0.035 1 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.741 0.035 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.910 0.035 1 2
NH Imidogen rNH 1.036   1.072 0.036 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.561 0.036 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.152 0.037 1 2
HOBr Hypobromous acid rOH 0.961   0.998 0.037 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.381 0.037 2 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.892 0.037 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.165 0.037 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.095 0.037 12 13
BeO beryllium oxide rBe=O 1.331   1.368 0.037 1 2
BeS beryllium sulfide rBe=S 1.742   1.779 0.037 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.313 0.038 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.431 0.038 1 2
CH Methylidyne rCH 1.120   1.158 0.038 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.180 0.038 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.573 0.039 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.355 0.039 1 3
BeH beryllium monohydride rBeH 1.343   1.383 0.040 1 2
BS boron sulfide rBS 1.609   1.649 0.040 1 2
HS Mercapto radical rSH 1.341   1.381 0.040 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.555 0.041 1 3
DS Mercapto-d rSD 1.341   1.381 0.041 1 2
DO Hydroxyl-d rDO 0.970   1.011 0.041 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.014 0.041 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.399 0.042 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.412 0.042 1 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.568 0.043 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.735 0.043 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.684 0.043 1 3
BF3 Borane, trifluoro- rBF 1.307   1.350 0.043 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.550 0.043 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.245 0.043 2 4
H2O Water rOH 0.958 ±0.000 1.001 0.044 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.318 0.044 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.451 0.044 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.961 0.044 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.717 0.044 1 2
H2Se Hydrogen selenide rSeH 1.460   1.504 0.044 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.012 0.045 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.461 0.045 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.494 0.045 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.460 0.045 1 2
HS- mercapto anion rSH 1.343   1.389 0.046 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.338 0.046 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.478 0.046 4 6
C5H8O Cyclopentanone rCC 1.504   1.551 0.047 2 3
P2 Phosphorus diatomic rP#P 1.893   1.940 0.047 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.469 0.047 5 14
AsH3 Arsine rAsH 1.511 ±0.000 1.558 0.047 1 2
CH3ONO Methyl nitrite rCO 1.437   1.485 0.048 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.364 0.049 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.553 0.049 1 2
BO boron monoxide rB=O 1.205   1.254 0.050 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.705 0.051 1 2
CS carbon monosulfide rC#S 1.535   1.586 0.051 1 2
PH phosphorus monohydride rPH 1.422   1.473 0.051 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.396 0.051 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.494 0.051 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.402 0.051 1 4
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.981 0.051 2 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.380 0.051 1 3
LiCl- lithium chloride anion rLiCl 2.180   2.231 0.051 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.604 0.051 1 2
CH3OCHO methyl formate rCO 1.334   1.386 0.052 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.463 0.052 1 2
F2 Fluorine diatomic rFF 1.412   1.464 0.053 1 2
F2O Difluorine monoxide rFO 1.405   1.458 0.053 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.708 0.053 1 2
OH Hydroxyl radical rOH 0.970   1.023 0.053 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.940 0.054 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.407 0.054 5 10
HF Hydrogen fluoride rHF 0.917 ±0.000 0.971 0.054 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.047 0.055 1 2
GeH germylidene rGeH 1.588   1.643 0.055 1 2
CP Carbon monophosphide rC#P 1.562   1.617 0.055 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.707 0.055 1 2
ClCN chlorocyanogen rCCl 1.629   1.684 0.055 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.416 0.056 1 2
H2CS Thioformaldehyde rC=S 1.611   1.667 0.056 1 2
SiF silicon monofluoride rSiF 1.604   1.661 0.056 1 2
AlH aluminum monohydride rAlH 1.648   1.704 0.057 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.239 0.057 6 7
NF nitrogen fluoride rNF 1.317   1.374 0.057 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.666 0.057 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.211 0.057 1 2
SiH Silylidyne rSiH 1.520   1.578 0.057 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.479 0.058 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.758 0.058 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.710 0.058 1 2
BeCl beryllium monochloride rBeCl 1.797   1.855 0.058 1 2
CH3OCHO methyl formate rCO 1.437   1.496 0.059 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.870 0.060 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.240 0.060 1 3
TeH Telluryl radical rHTe 1.656 ±0.000 1.717 0.061 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.656 0.061 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.782 0.063 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.077 0.063 1 2
MgS magnesium sulfide rMgS 2.143   2.206 0.063 1 2
AlN Aluminum nitride rN#Al 1.786   1.850 0.063 1 2
AlH+ aluminum monohydride cation rAlH 1.602   1.665 0.064 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.785 0.065 2 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.712 0.065 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.008 0.066 1 2
SiN Silicon nitride rSiN 1.575   1.642 0.067 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.743 0.067 1 2
AlO Aluminum monoxide rAlO 1.618   1.685 0.067 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.482 0.068 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.757 0.068 1 2
FO Oxygen monofluoride rFO 1.354   1.422 0.068 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.571 0.069 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.452 0.070 1 4
CF Fluoromethylidyne rCF 1.276   1.346 0.070 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 2.002 0.070 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.537 0.070 1 2
AlS Aluminum sulfide rAlS 2.029   2.099 0.070 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.241 0.071 1 2
PF phosphorus monofluoride rFP 1.593   1.664 0.071 1 2
HO2 Hydroperoxy radical rOO 1.331   1.402 0.071 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.092 0.072 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.817 0.072 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.539 0.072 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.785 0.073 2 6
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.998 0.073 1 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.394 0.074 1 2
NH2F monofluoroamine rNF 1.433   1.509 0.076 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.662 0.076 1 3
MgH magnesium monohydride rMgH 1.730   1.807 0.077 1 2
PN Phosphorus mononitride rP#N 1.491   1.568 0.077 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.593 0.077 4 5
SiH3F monofluorosilane rSiF 1.595   1.672 0.078 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.159 0.078 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.656 0.079 1 5
BrF3 Bromine trifluoride rFBr 1.721   1.800 0.079 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.014 0.080 1 2
As2 Arsenic diatomic rAs#As 2.103   2.183 0.080 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.671 0.081 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.529 0.081 5 6
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.693 0.081 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.688 0.081 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.470 0.082 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.592 0.082 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.679 0.083 2 5
NSe Nitrogen monoselenide rN=Se 1.652   1.735 0.083 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.007 0.083 1 3
HOBr Hypobromous acid rBrO 1.834   1.919 0.085 2 3
AlC Aluminum carbide rC=Al 1.955   2.040 0.085 1 2
C4H10O Ethoxy ethane rCO 1.411   1.496 0.085 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.440 0.088 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.492 0.088 1 4
CH3I methyl iodide rCI 2.136 ±0.002 2.225 0.090 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.729 0.090 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.502 0.090 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.482 0.090 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.532 0.092 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.113 0.092 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.856 0.092 1 3
Li2 Lithium diatomic rLiLi 2.673   2.766 0.093 1 2
MgCl magnesium monochloride rMgCl 2.199   2.292 0.093 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.267 0.096 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.339 0.096 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.857 0.098 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.370 0.098 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.224 0.100 1 5
PF5 Phosphorus pentafluoride rPF 1.534   1.634 0.100 1 2
OH- hydroxide anion rOH 0.964   1.065 0.101 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.799 0.102 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.259 0.102 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.123 0.103 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.866 0.104 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.566 0.104 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.363 0.105 1 2
O2+ diatomic oxygen cation rOO 1.116   1.221 0.105 1 2
CCl2 dichloromethylene rCCl 1.711   1.818 0.106 1 2
PF2 Phosphorus difluoride rPF 1.579   1.686 0.106 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.607 0.110 1 2
TeO Tellurium monoxide rO=Te 1.825   1.936 0.111 1 2
IF Iodine monofluoride rFI 1.910   2.021 0.111 1 2
O2 Oxygen diatomic rO=O 1.208   1.319 0.112 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.042 0.112 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.911 0.113 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.880 0.113 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.863 0.116 1 3
CCl carbon monochloride rCCl 1.649   1.767 0.118 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.112 0.118 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.131 0.118 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.764 0.118 1 2
PO Phosphorus monoxide rP=O 1.476   1.594 0.118 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.620 0.120 1 2
SF Monosulfur monofluoride rSF 1.599   1.720 0.121 1 2
HNO3 Nitric acid rNO 1.406   1.527 0.121 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.293 0.129 1 2
BrO Bromine monoxide rOBr 1.718   1.847 0.130 1 2
PCl phosphorus chloride rPCl 2.018   2.149 0.131 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.428 0.133 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.171 0.134 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.924 0.134 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.536 0.136 2 3
CH3ONO Methyl nitrite rNO 1.398   1.535 0.137 2 6
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.768 0.140 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.564 0.140 1 2
CCl2O Phosgene rCCl 1.737   1.877 0.141 2 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.810 0.144 1 2
PO- phosphorus monoxide anion rOP 1.540   1.687 0.147 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.580 0.148 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.181 0.148 1 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.748 0.150 1 2
PS phosphorus sulfide rP=S 1.900   2.050 0.150 1 2
P2+ phosphorus diatomic cation rPP 1.986   2.137 0.151 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.973 0.152 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.930 0.153 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.683 0.153 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.205 0.154 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.852 0.155 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.705 0.160 1 4
SO Sulfur monoxide rS=O 1.481   1.641 0.160 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.699 0.162 1 2
SSO Disulfur monoxide rS=O 1.456   1.620 0.164 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.032 0.164 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.332 0.166 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.263 0.167 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.599 0.168 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.770 0.174 1 2
As4 Arsenic tetramer rAsAs 2.435   2.609 0.174 1 2
NO3 Nitrogen trioxide rNO 1.238   1.413 0.176 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.112 0.177 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.836 0.180 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.245 0.183 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 2.009 0.184 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.256 0.189 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.350 0.193 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.207 0.204 1 2
Br2 Bromine diatomic rBrBr 2.281   2.488 0.207 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.182 0.207 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.920 0.209 1 5
S2 Sulfur diatomic rS=S 1.889   2.101 0.212 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.826 0.215 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.538 0.217 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.692 0.223 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.364 0.228 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.530 0.229 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.298 0.244 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.223 0.247 1 2
I2 Iodine diatomic rII 2.665   2.914 0.248 1 2
SCl sulfur monochloride rSCl 1.975   2.232 0.257 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.247 0.259 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.986 0.272 1 3
SSO Disulfur monoxide rS=S 1.884   2.164 0.280 2 3
CaCl calcium monochloride rClCa 2.437   2.719 0.282 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.879 0.286 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.346 0.287 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.420 0.289 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.188 0.296 1 2
CaO Calcium monoxide rOCa 1.822   2.123 0.301 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.351 0.311 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.280 0.313 1 2
C4H10O Methyl propyl ether rCH 1.099   1.462 0.363 1 2
578 molecules.