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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 B3LYP/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.099 -0.431 5 13
C6H6 Fulvene rCH 1.130 ±0.030 1.090 -0.040 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.212 -0.034 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.542 -0.034 11 15
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.093 -0.033 3 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.538 -0.026 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.535 -0.025 3 5
LiOH lithium hydroxide rLiO 1.582   1.558 -0.024 1 2
C2H2O2 Ethanedial rCH 1.132   1.111 -0.021 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.092 -0.020 1 5
C6H5OCH3 Anisole rCO 1.399   1.379 -0.020 1 7
C7H16 heptane rCH 1.121 ±0.007 1.102 -0.019 1 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.518 -0.018 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.454 -0.018 6 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.099 -0.016 2 6
LiO lithium oxide rLiO 1.688   1.672 -0.016 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.097 -0.014 3 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.723 -0.013 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.092 -0.013 1 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.092 -0.012 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.098 -0.011 2 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.550 -0.011 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.970 -0.010 6 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.010 1 2
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
C5H8 Ethenylcyclopropane rCH 1.099   1.090 -0.009 1 6
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
C9H8 Indene rCC 1.415 ±0.170 1.408 -0.007 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.507 -0.007 3 9
CH3ONO Methyl nitrite rCH 1.102   1.096 -0.006 1 4
F2 Fluorine diatomic rFF 1.412   1.407 -0.005 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.364 -0.004 1 2
BeO beryllium oxide rBe=O 1.331   1.327 -0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.087 -0.003 1 4
C4H4N2 1,3-Diazine rC:N 1.350   1.347 -0.003 3 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.510 -0.003 1 8
C6H5OCH3 Anisole rCO 1.433   1.430 -0.003 7 8
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.326 -0.003 1 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.528 -0.003 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.503 -0.002 1 5
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
C4H4N2 Succinonitrile rCC 1.561   1.560 -0.001 1 2
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.444 -0.001 7 8
CH3NO3 Methyl nitrate rCH 1.095   1.094 -0.001 5 8
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.087 0.000 11 12
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.513 0.000 9 10
HeH+ Helium hydride cation rHHe 0.790   0.790 0.000 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 0.000 9 12
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.091 0.000 3 9
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.100 0.000 3 6
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.092 0.000 2 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.516 0.000 4 5
D2 Deuterium diatomic rDD 0.742   0.742 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
HD Deuterium hydride rDH 0.741   0.742 0.000 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 7
NH4+ ammonium cation rHN 1.029 ±0.000 1.029 0.001 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.120 0.001 1 3
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
C4H4N2 1,3-Diazine rCH 1.087   1.088 0.001 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.098 0.001 5 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.091 0.001 1 4
C6H12 Cyclohexane rCH 1.101   1.102 0.001 1 7
C10H8 Azulene rC:C 1.414   1.415 0.001 7 9
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
CH3NC methyl isocyanide rCH 1.094   1.096 0.002 1 4
CH3ONO Methyl nitrite rCH 1.090   1.092 0.002 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.084 0.002 1 2
CH2 Methylene rCH 1.085   1.087 0.002 1 2
CH3CH2CHO Propanal rCH 1.115   1.117 0.002 3 10
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.090 0.002 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.085 0.002 5 6
CH3OCHO methyl formate rCH 1.101   1.103 0.002 3 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
HClO4 perchloric acid rOH 0.980   0.982 0.002 3 6
CH3NO nitrosomethane rCH 1.094   1.096 0.002 1 4
CH3CHO Acetaldehyde rCH 1.114   1.116 0.002 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.093 0.003 1 4
CH2CO Ketene rCH 1.083   1.085 0.003 1 4
C5H9N Pentanenitrile rCC 1.478   1.481 0.003 4 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.976 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.105 0.003 1 6
C3H4N2 1H-Pyrazole rCH 1.080   1.083 0.003 3 4
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.101 0.003 2 6
C3H8O2 Methane, dimethoxy- rCO 1.432   1.435 0.003 4 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.098 0.003 2 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.534 0.004 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.095 0.004 2 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.318 0.004 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.018 0.004 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.479 0.004 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.522 0.004 3 7
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.324 0.004 1 2
C5H5N Pyridine rC:C 1.400   1.404 0.004 2 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.089 0.004 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.353 0.004 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.104 0.004 1 11
N2O3 Dinitrogen trioxide rN=O 1.217   1.221 0.004 2 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.095 0.004 1 2
C3H8 Propane rCH 1.096   1.100 0.004 1 4
C4H8 cyclobutane rCH 1.093   1.098 0.004 1 5
MgO magnesium oxide rMgO 1.749   1.753 0.004 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.471 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.097 0.005 4 11
CH2O2 Dioxirane rCH 1.090 ±0.002 1.095 0.005 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.087 0.005 2 5
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.214 0.005 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.097 0.005 1 3
C4H6 Cyclobutene rCH 1.094   1.099 0.005 3 7
CH3NO3 Methyl nitrate rCH 1.088   1.093 0.005 5 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.258 0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.104 0.005 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.105 0.006 1 6
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
C4H10O Ethoxy ethane rCH 1.100   1.106 0.006 2 6
CH3OCHO methyl formate rCH 1.086   1.092 0.006 1 5
C4H10O Ethoxy ethane rCH 1.092   1.098 0.006 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.106 0.006 3 8
C3H6O Propylene oxide rCC 1.513   1.519 0.006 2 6
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.096 0.006 2 7
C2H5N Aziridine rCH 1.083   1.089 0.006 3 5
C10H8 Azulene rCH 1.084   1.090 0.006 4 14
C3H7SH 1-Propanethiol rCH 1.090   1.096 0.006 8 10
BN boron nitride rB=N 1.325   1.331 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.096 0.006 9 11
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.356 0.006 1 4
C6H5OH phenol rCH 1.082   1.088 0.006 4 11
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.101 0.006 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.377 0.007 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.099 0.007 1 2
CH3NO nitrosomethane rCH 1.092   1.099 0.007 1 5
C5H8 Cyclopentene rCC 1.518   1.525 0.007 2 4
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
C4H10O Ethoxy ethane rCH 1.090   1.097 0.007 4 12
C6H12 Cyclohexane rCH 1.093   1.100 0.007 1 13
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.099 0.007 3 9
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.069 0.007 4 5
ClCN chlorocyanogen rC#N 1.161   1.167 0.007 2 3
C2H2 Acetylene rCH 1.063   1.070 0.007 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.099 0.007 5 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.093 0.007 2 7
C10H8 Azulene rCH 1.080   1.087 0.007 9 17
C2H5N Aziridine rCH 1.084   1.091 0.007 3 6
C6H6 Fulvene rCH 1.080 ±0.005 1.087 0.007 5 11
CN Cyano radical rC#N 1.172   1.179 0.007 1 2
C4H6 Cyclobutene rCH 1.083   1.090 0.007 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.096 0.007 9 10
CH3COCl Acetyl Chloride rC=O 1.187   1.195 0.008 1 3
C6H5OH phenol rCH 1.084   1.092 0.008 2 9
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.100 0.008 3 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.363 0.008 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.099 0.008 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.100 0.008 1 3
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.081 0.008 5 8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.516 0.008 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.083 0.008 4 7
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.423 0.008 1 2
CH2NN diazomethane rC=N 1.300   1.308 0.008 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.488 0.008 1 2
C2H2 Acetylene rC#C 1.203   1.211 0.008 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.086 0.008 3 9
CH2NN diazomethane rCH 1.075   1.083 0.008 1 4
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH3CCH propyne rCH 1.060   1.068 0.008 3 4
C2H3Cl Ethene, chloro- rCH 1.079   1.087 0.008 2 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.335 0.008 1 2
C3H4 cyclopropene rCH 1.088   1.096 0.008 1 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.083 0.008 2 6
HS+ sulfur monohydride cation rSH 1.374   1.383 0.008 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.521 0.009 2 5
C5H12O Butane, 1-methoxy- rCO 1.415   1.424 0.009 3 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.480 0.009 1 2
BO boron monoxide rB=O 1.205   1.213 0.009 1 2
B2H6 Diborane rBH 1.320   1.329 0.009 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.091 0.009 2 8
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.098 0.009 4 10
BeF Beryllium monofluoride rBeF 1.361   1.370 0.009 1 2
CH3ONO Methyl nitrite rNO 1.398   1.407 0.009 2 6
CH3CH2Cl Ethyl chloride rCH 1.090   1.100 0.009 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.098 0.009 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.354 0.009 1 2
C6H5OH phenol rC:C 1.398   1.408 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.096 0.010 1 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.090 0.010 2 6
F2O Difluorine monoxide rFO 1.405   1.415 0.010 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.087 0.010 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.187 0.010 1 2
C10H8 Azulene rC:C 1.398   1.408 0.010 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.450 0.010 1 2
C10H8 Azulene rCH 1.083   1.093 0.010 5 15
CH3CH2OH Ethanol rCH 1.088   1.098 0.010 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.098 0.010 4 6
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
C5H6 Propellane rCC 1.525 ±0.002 1.535 0.010 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.095 0.010 2 4
C10H8 Azulene rCH 1.081   1.092 0.010 1 11
C10H8 Azulene rC:C 1.405 ±0.001 1.415 0.010 2 9
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.436 0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.089 0.011 3 8
C7H16 heptane rCC 1.534   1.545 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.098 0.011 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.109 0.011 3 5
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.487 0.011 5 6
C4H5N (E)-2-Butenenitrile rCC 1.432   1.443 0.011 8 10
CH3COCl Acetyl Chloride rCC 1.506   1.517 0.011 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.369 0.012 1 2
CCl2O Phosgene rC=O 1.177   1.188 0.012 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.127 0.012 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.236 0.012 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.098 0.012 3 5
CH3CH2O Ethoxy radical rCH 1.085   1.097 0.012 1 5
NH2F monofluoroamine rNF 1.433   1.445 0.012 1 2
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
C3H7SH 1-Propanethiol rCC 1.529   1.541 0.012 7 10
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.068 0.012 6 7
N2 Nitrogen diatomic rN#N 1.098   1.110 0.012 1 2
FO Oxygen monofluoride rFO 1.354   1.366 0.012 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.092 0.013 3 9
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.097 0.013 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.342 0.013 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.537 0.013 1 3
BeH beryllium monohydride rBeH 1.343   1.355 0.013 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.099 0.013 1 4
HO2 Hydroperoxy radical rOH 0.971   0.984 0.013 1 3
C2H3 vinyl rCH 1.085   1.098 0.013 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.424 0.013 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.931 0.013 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.097 0.013 3 9
N3 azide radical rNN 1.181   1.194 0.013 1 2
C6H5OH phenol rCH 1.076   1.089 0.013 3 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.578 0.013 3 4
C3H3NO Oxazole rCO 1.370 ±0.002 1.383 0.013 1 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.034 0.014 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.351 0.014 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.550 0.014 1 2
HNO3 Nitric acid rNO 1.406   1.420 0.014 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
CH2NN diazomethane rN=N 1.139   1.153 0.014 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.931 0.014 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.529 0.014 5 6
C2H5F fluoroethane rCF 1.398 ±0.007 1.412 0.014 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.142 0.014 1 2
PN Phosphorus mononitride rP#N 1.491   1.505 0.014 1 2
C4H4N2 Succinonitrile rCC 1.465   1.479 0.014 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.094 0.014 1 9
C5H8 Ethenylcyclopropane rCC 1.475   1.489 0.014 1 2
DO Hydroxyl-d rDO 0.970   0.984 0.015 1 2
CH2CO Ketene rC=O 1.162   1.177 0.015 2 3
OH Hydroxyl radical rOH 0.970   0.984 0.015 1 2
NO+ nitric oxide cation rN=O 1.066   1.081 0.015 1 2
NH Imidogen rNH 1.036   1.051 0.015 1 2
CH3CH2CHO Propanal rCC 1.509   1.524 0.015 2 3
C4H10O Ethoxy ethane rCC 1.517   1.532 0.015 2 4
CH3CH2CHO Propanal rCC 1.523   1.538 0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.352 0.015 3 5
BH Boron monohydride rBH 1.232   1.248 0.015 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.485 0.015 1 5
BeS beryllium sulfide rBe=S 1.742   1.757 0.015 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.331 0.015 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.485 0.015 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.158 0.016 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.208 0.016 2 4
HO2 Hydroperoxy radical rOO 1.331   1.346 0.016 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.530 0.016 1 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
BF3 Borane, trifluoro- rBF 1.307   1.323 0.016 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.404 0.016 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.524 0.016 1 2
HNCO Isocyanic acid rC=O 1.164   1.180 0.016 3 4
C4H8O2 Ethyl acetate rC=O 1.203   1.219 0.016 2 4
C3H7N Cyclopropylamine rCH 1.080   1.096 0.016 1 2
CH Methylidyne rCH 1.120   1.136 0.016 1 2
C4H6 Cyclobutene rCC 1.517   1.533 0.016 1 3
C5H5N Pyridine rC:C 1.390   1.407 0.017 3 5
C3H4O Cyclopropanone rCC 1.575   1.592 0.017 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.480 0.017 2 3
C4H6O Cyclobutanone rCC 1.556   1.573 0.017 3 5
SiC silicon monocarbide rCSi 1.722   1.739 0.017 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.613 0.017 2 5
C10H8 naphthalene rC:C 1.410   1.427 0.017 2 3
C2H2O2 Ethanedial rCC 1.526   1.543 0.017 1 2
CH3ONO Methyl nitrite rCO 1.437   1.455 0.018 1 2
NH2CONH2 Urea rNH 0.998   1.016 0.018 4 8
CH3CH2OH Ethanol rCH 1.086   1.104 0.018 2 8
SiHCl3 Trichlorosilane rSiH 1.464   1.482 0.018 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.498 0.018 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.346 0.018 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.546 0.018 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.363 0.018 2 3
O2+ diatomic oxygen cation rOO 1.116   1.135 0.018 1 2
CH3OCHO methyl formate rCO 1.437   1.455 0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.435 0.019 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.516 0.019 1 2
SiH3Cl chlorosilane rSiH 1.475   1.494 0.019 1 3
SiH3F monofluorosilane rSiH 1.476   1.495 0.019 1 3
C4H10O Ethoxy ethane rCO 1.411   1.430 0.019 1 2
CP Carbon monophosphide rC#P 1.562   1.581 0.019 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.363 0.019 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.221 0.019 2 4
CH3OCHO methyl formate rCO 1.334   1.353 0.019 2 3
C6H5OH phenol rCO 1.364   1.384 0.020 1 7
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.530 0.020 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.530 0.020 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.566 0.020 1 2
O2 Oxygen diatomic rO=O 1.208   1.228 0.021 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.203 0.021 6 7
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.201 0.021 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.537 0.021 10 13
OH- hydroxide anion rOH 0.964   0.985 0.021 1 2
MgOH magnesium hydroxide rOH 0.940   0.961 0.021 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.519 0.022 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.424 0.022 1 4
H2CS Thioformaldehyde rC=S 1.611   1.633 0.022 1 2
P2H4 Diphosphine rPH 1.417   1.439 0.022 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.547 0.022 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.337 0.022 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.527 0.022 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.111 0.023 2 7
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.430 0.023 2 3
C3H6 Cyclopropane rCC 1.501   1.524 0.023 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.574 0.023 3 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.516 0.023 2 3
N(CH3)3 Trimethylamine rCH 1.088   1.111 0.023 2 5
C4H10O Propane, 2-methoxy- rCO 1.422   1.445 0.023 5 14
CS carbon monosulfide rC#S 1.535   1.559 0.024 1 2
C10H8 Azulene rC:C 1.377   1.401 0.024 5 7
NO Nitric oxide rN=O 1.154 ±0.000 1.177 0.024 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.298 0.024 1 2
HS Mercapto radical rSH 1.341   1.365 0.024 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
DS Mercapto-d rSD 1.341   1.365 0.024 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.299 0.024 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.375 0.024 1 4
C4H4N2 Pyridazine rCH 1.064   1.089 0.025 1 5
P2H4 Diphosphine rPH 1.414   1.439 0.025 1 4
NF nitrogen fluoride rNF 1.317   1.342 0.025 1 2
C10H8 Azulene rC:C 1.484   1.509 0.025 7 8
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.353 0.025 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.677 0.025 1 2
BS boron sulfide rBS 1.609   1.635 0.025 1 2
C4H6O Cyclobutanone rCC 1.527   1.553 0.026 2 3
SiH2F2 difluorosilane rSiH 1.462   1.487 0.026 1 4
C4H6 Methylenecyclopropane rCC 1.457   1.483 0.026 2 5
C4H8O2 1,3-Dioxane rCO 1.393   1.419 0.026 1 2
C2 Carbon diatomic rC=C 1.243   1.269 0.026 1 2
CF Fluoromethylidyne rCF 1.276   1.302 0.026 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.486 0.026 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.517 0.027 8 14
BeCl beryllium monochloride rBeCl 1.797   1.824 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.814 0.027 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.883 0.028 1 2
AlO Aluminum monoxide rAlO 1.618   1.646 0.028 1 2
HS- mercapto anion rSH 1.343   1.371 0.028 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.675 0.028 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
MgS magnesium sulfide rMgS 2.143   2.172 0.029 1 2
PH phosphorus monohydride rPH 1.422   1.452 0.029 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.473 0.030 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.905 0.030 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.493 0.031 1 2
P2 Phosphorus diatomic rP#P 1.893   1.925 0.032 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.744 0.032 2 6
SiH Silylidyne rSiH 1.520   1.552 0.032 1 2
MgH magnesium monohydride rMgH 1.730   1.762 0.033 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.111 0.033 1 2
ClCN chlorocyanogen rCCl 1.629   1.662 0.033 1 2
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.859 0.034 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.538 0.034 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.416 0.034 1 4
PO Phosphorus monoxide rP=O 1.476   1.510 0.034 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.708 0.035 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.589 0.035 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.293 0.035 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.632 0.036 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.800 0.036 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.966 0.036 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.840 0.036 8 9
SiH3F monofluorosilane rSiF 1.595   1.631 0.036 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.095 0.037 12 13
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.037 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.521 0.037 4 11
AlH aluminum monohydride rAlH 1.648   1.685 0.037 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.390 0.037 5 10
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.691 0.037 1 2
AlS Aluminum sulfide rAlS 2.029   2.066 0.037 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.758 0.038 2 5
HOCl hypochlorous acid rClO 1.697 ±0.001 1.735 0.038 1 3
AlC Aluminum carbide rC=Al 1.955   1.993 0.038 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.758 0.039 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.806 0.039 1 4
MgOH magnesium hydroxide rMgO 1.767   1.807 0.040 1 2
C5H8O Cyclopentanone rCC 1.504   1.544 0.040 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.548 0.041 1 2
PS phosphorus sulfide rP=S 1.900   1.941 0.041 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.831 0.041 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.619 0.042 1 5
PO2 Phosphorus dioxide rP=O 1.467   1.508 0.042 1 2
CCl2O Phosgene rCCl 1.737   1.779 0.043 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.455 0.043 1 2
SSO Disulfur monoxide rS=O 1.456   1.499 0.043 1 2
SF Monosulfur monofluoride rSF 1.599   1.643 0.043 1 2
SO Sulfur monoxide rS=O 1.481   1.525 0.044 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.095 0.045 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.843 0.045 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.636 0.046 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.850 0.046 5 8
PO- phosphorus monoxide anion rOP 1.540   1.588 0.048 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.810 0.048 1 3
Si2 Silicon diatomic rSiSi 2.246   2.294 0.048 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.081 0.048 1 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.745 0.049 1 2
MgCl magnesium monochloride rMgCl 2.199   2.248 0.049 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.584 0.050 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.071 0.051 1 3
S2 Sulfur diatomic rS=S 1.889   1.941 0.052 1 2
B2 Boron diatomic rBB 1.590   1.642 0.052 1 2
PF phosphorus monofluoride rFP 1.593   1.645 0.053 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.800 0.053 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.830 0.053 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.650 0.054 1 3
SSO Disulfur monoxide rS=S 1.884   1.938 0.054 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.700 0.054 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.485 0.054 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.185 0.054 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.555 0.055 1 2
PF2 Phosphorus difluoride rPF 1.579   1.634 0.055 1 2
CCl2 dichloromethylene rCCl 1.711   1.767 0.055 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.668 0.056 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.112 0.058 1 2
CCl carbon monochloride rCCl 1.649   1.708 0.059 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.120 0.059 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.604 0.059 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.951 0.059 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.127 0.060 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.050 0.062 1 2
SCl sulfur monochloride rSCl 1.975   2.037 0.062 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.673 0.062 1 2
PCl phosphorus chloride rPCl 2.018   2.080 0.062 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.776 0.063 1 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.076 0.064 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.188 0.064 1 5
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.479 0.065 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.650 0.065 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.606 0.067 1 5
Li2 Lithium diatomic rLiLi 2.673   2.743 0.070 1 2
NaLi lithium sodium rLiNa 2.889   2.962 0.073 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.094 0.074 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.135 0.076 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.477 0.077 2 3
CFCl chlorofluoromethylene rCCl 1.714   1.791 0.077 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.529 0.081 5 6
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.489 0.085 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.736 0.095 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.699 0.096 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.196 0.115 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.719 0.121 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.310 0.270 1 3
C4H10O Methyl propyl ether rCH 1.099   1.423 0.324 1 2
477 molecules.