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Average Bond Length Differences by Model Chemistry

Calculated at QCISD/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
CuO Copper Monoxide rCuO 1.724 ±0.000 1.625 -0.100 1 2
LiO lithium oxide rLiO 1.688   1.619 -0.069 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.516 -0.044 3 5
C4H6 Methylenecyclopropane rCC 1.457   1.414 -0.043 2 5
C6H6 Fulvene rCH 1.130 ±0.030 1.089 -0.041 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.208 -0.038 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.093 -0.033 3 7
CH3ONO Methyl nitrite rNO 1.398   1.366 -0.032 2 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.437 -0.030 1 2
C6H5OCH3 Anisole rCO 1.399   1.373 -0.026 1 7
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.495 -0.021 4 5
HeH+ Helium hydride cation rHHe 0.790   0.769 -0.021 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.092 -0.020 1 5
C7H16 heptane rCH 1.121 ±0.007 1.102 -0.019 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.098 -0.017 2 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.015 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.483 -0.014 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.582 -0.014 2 5
C4H8O2 Ethyl acetate rCH 1.105   1.092 -0.013 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.097 -0.012 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.281 -0.011 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.535 -0.011 1 2
C6H5OCH3 Anisole rCO 1.433   1.423 -0.010 7 8
C5H6 Propellane rCC 1.525 ±0.002 1.516 -0.009 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.971 -0.009 6 8
C10H8 Azulene rC:C 1.414   1.405 -0.009 7 9
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
LiOH lithium hydroxide rOH 0.969   0.960 -0.009 1 3
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.009 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.090 -0.009 1 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
C3H6O Propylene oxide rCC 1.513   1.505 -0.008 2 6
CH3ONO Methyl nitrite rCH 1.102   1.095 -0.007 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.391 -0.007 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.322 -0.007 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.426 -0.006 4 6
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.920 -0.006 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.539 -0.005 3 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.365 -0.005 1 2
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
C5H8 Cyclopentene rCC 1.518   1.514 -0.004 2 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.213 -0.004 2 5
C7H16 heptane rCC 1.534   1.530 -0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.086 -0.004 1 4
CH2NH Methanimine rCH 1.103   1.100 -0.003 1 3
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.345 -0.003 1 2
C8H8 cubane rCH 1.097   1.094 -0.003 1 9
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
CH3COCl Acetyl Chloride rCC 1.506   1.503 -0.003 1 2
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.510 -0.002 2 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.117 -0.002 1 3
F2O Difluorine monoxide rFO 1.405   1.403 -0.002 1 2
CH3CH2OH Ethanol rCH 1.098   1.096 -0.002 1 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.386 -0.002 1 4
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.090 -0.001 3 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.410 -0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.091 -0.001 2 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.564 -0.001 3 4
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.710 -0.001 1 5
C6H5OH phenol rC:C 1.398   1.397 -0.001 1 2
HNO3 Nitric acid rNO 1.406   1.405 -0.001 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.089 -0.001 1 3
CH2NN diazomethane rC=N 1.300   1.299 -0.001 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.349 -0.001 1 4
CH3OCHO methyl formate rCO 1.437   1.437 0.000 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 4
OCSe Carbonyl selenide rC=O 1.159   1.158 0.000 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.090 0.000 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.314 0.000 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
CH2CO Ketene rCH 1.083   1.083 0.000 1 4
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CH3NC methyl isocyanide rCH 1.094   1.094 0.000 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.091 0.000 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 0.000 2 6
C4H8O2 Ethyl acetate rCC 1.515   1.515 0.000 5 6
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
C10H8 Azulene rC:C 1.405 ±0.001 1.405 0.001 2 9
CH3ONO Methyl nitrite rCH 1.090   1.091 0.001 1 3
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
C6H12 Cyclohexane rCH 1.101   1.102 0.001 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.098 0.001 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.083 0.001 1 2
CH3OCHO methyl formate rCH 1.101   1.102 0.001 3 8
C3H4N2 1H-Pyrazole rCH 1.083   1.084 0.001 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.089 0.001 2 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.030 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C10H8 Azulene rC:C 1.398   1.399 0.001 1 3
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
C4H6O Cyclobutanone rCC 1.556   1.557 0.001 3 5
C2H Ethynyl radical rC#C 1.217   1.218 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.516 0.002 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.082 0.002 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.792 0.002 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.097 0.002 2 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.331 0.002 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
C3H3NO Oxazole rCO 1.357 ±0.003 1.360 0.003 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.085 0.003 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.093 0.003 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.103 0.003 1 11
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.429 0.003 1 2
NO3 Nitrogen trioxide rNO 1.238   1.241 0.003 1 2
BeCl beryllium monochloride rBeCl 1.797   1.800 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.094 0.003 1 2
C4H6 Cyclobutene rCC 1.517   1.520 0.003 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
C3H8 Propane rCH 1.096   1.100 0.004 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.348 0.004 2 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
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.555 0.004 3 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.977 0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.696 0.004 1 2
C4H8 cyclobutane rCH 1.093   1.097 0.004 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.089 0.004 1 2
C4H6 Cyclobutene rCH 1.094   1.098 0.004 3 7
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
HClO4 perchloric acid rOH 0.980   0.984 0.004 3 6
NH2F monofluoroamine rNF 1.433   1.437 0.004 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.096 0.004 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.099 0.004 1 4
CH3ONO Methyl nitrite rCO 1.437   1.441 0.004 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.257 0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.533 0.005 1 3
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.104 0.005 2 6
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.530 0.005 1 3
C2H5N Aziridine rCH 1.083   1.088 0.005 3 5
NH3BF3 Amminetrifluoroboron rBN 1.673   1.678 0.005 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.375 0.005 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.700 0.005 1 3
CH3OCHO methyl formate rCH 1.086   1.091 0.005 1 5
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
C4H6 Cyclobutene rCH 1.083   1.089 0.006 1 5
OH Hydroxyl radical rOH 0.970   0.975 0.006 1 2
SiC silicon monocarbide rCSi 1.722   1.727 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.096 0.006 9 11
C2H5N Aziridine rCH 1.084   1.090 0.006 3 6
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
CH3CH2CHO Propanal rCC 1.523   1.529 0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.098 0.006 3 9
CH3COCl Acetyl Chloride rC=O 1.187   1.193 0.006 1 3
ClCN chlorocyanogen rC#N 1.161   1.167 0.006 2 3
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
C6H12 Cyclohexane rCH 1.093   1.099 0.006 1 13
C2H5F fluoroethane rCH 1.090 ±0.007 1.096 0.006 2 7
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
C3H7SH 1-Propanethiol rCH 1.090   1.096 0.006 8 10
C2H5F fluoroethane rCH 1.091 ±0.007 1.097 0.006 2 6
C6H5OH phenol rCH 1.082   1.088 0.006 4 11
C10H8 Azulene rCH 1.084   1.090 0.006 4 14
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
CH3OCHO methyl formate rCO 1.334   1.340 0.006 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.720 0.007 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.096 0.007 9 10
C6H6 Fulvene rCH 1.080 ±0.005 1.087 0.007 5 11
C3H3NO Oxazole rCH 1.073 ±0.001 1.080 0.007 5 8
C3H7SH 1-Propanethiol rCH 1.092   1.099 0.007 5 7
P2H4 Diphosphine rPH 1.417   1.424 0.007 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 2 6
C6H6 Fulvene rCC 1.476 ±0.008 1.483 0.007 5 6
C10H8 Azulene rCH 1.080   1.086 0.007 9 17
MgF Magnesium monofluoride rMgF 1.750   1.757 0.007 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
C6H5OH phenol rCH 1.084   1.091 0.007 2 9
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 4 7
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.093 0.007 2 7
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.008 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.179 0.008 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.775 0.008 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.086 0.008 3 9
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.008 4 5
C2H3Cl Ethene, chloro- rCH 1.079   1.087 0.008 2 5
P2H4 Diphosphine rPH 1.414   1.422 0.008 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
CP Carbon monophosphide rC#P 1.562   1.571 0.009 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.089 0.009 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
CN Cyano radical rC#N 1.172   1.181 0.009 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.729 0.009 1 2
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
SiS silicon monosulfide rSiS 1.929 ±0.000 1.939 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.094 0.009 2 4
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
C6H6 Fulvene rCC 1.470 ±0.004 1.480 0.010 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.952 0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.620 0.010 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.087 0.010 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.355 0.010 2 3
C4H6O Cyclobutanone rCC 1.527   1.537 0.010 2 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.088 0.010 3 8
NS+ nitrogen sulfide cation rNS 1.440   1.450 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.097 0.010 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.664 0.010 1 2
FO Oxygen monofluoride rFO 1.354   1.364 0.010 1 2
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
SSO Disulfur monoxide rS=S 1.884   1.894 0.010 2 3
CCl2O Phosgene rC=O 1.177   1.187 0.010 1 2
C2H2 Acetylene rC#C 1.203   1.213 0.010 1 2
BN boron nitride rB=N 1.325   1.335 0.010 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.326 0.010 1 3
SiN Silicon nitride rSiN 1.575   1.585 0.010 1 2
C10H8 Azulene rCH 1.081   1.092 0.010 1 11
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
C10H8 Azulene rCH 1.083   1.093 0.010 5 15
As4 Arsenic tetramer rAsAs 2.435   2.445 0.010 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.011 1 2
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.815 0.011 8 9
BH Boron monohydride rBH 1.232   1.243 0.011 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.141 0.011 1 2
N3 azide radical rNN 1.181   1.192 0.011 1 2
AlC Aluminum carbide rC=Al 1.955   1.966 0.011 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.285 0.011 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.096 0.011 1 5
B2 Boron diatomic rBB 1.590   1.601 0.011 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.475 0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.362 0.011 1 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.338 0.011 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.658 0.011 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.454 0.011 1 2
CH Methylidyne rCH 1.120   1.131 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.785 0.011 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
C6H5OH phenol rCO 1.364   1.375 0.011 1 7
CH3CH2O Ethoxy radical rCH 1.086   1.098 0.012 1 4
H2O Water rOH 0.958 ±0.000 0.969 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.012 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.214 0.012 2 4
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.215 0.012 2 4
CH3NHCH3 Dimethylamine rCH 1.084   1.097 0.013 3 9
SiH+ silicon monohydride cation rSiH 1.504   1.517 0.013 1 2
NH Imidogen rNH 1.036   1.049 0.013 1 2
BS boron sulfide rBS 1.609   1.622 0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.476 0.013 2 3
HO2 Hydroperoxy radical rOH 0.971   0.983 0.013 1 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.185 0.013 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.013 1 2
C6H5OH phenol rCH 1.076   1.089 0.013 3 10
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
SSO Disulfur monoxide rS=O 1.456   1.469 0.013 1 2
HOBr Hypobromous acid rOH 0.961   0.974 0.013 1 2
HS Mercapto radical rSH 1.341   1.354 0.013 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.013 1 2
SiH3F monofluorosilane rSiH 1.476   1.489 0.013 1 3
DS Mercapto-d rSD 1.341   1.354 0.014 1 2
F2 Fluorine diatomic rFF 1.412   1.426 0.014 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.474 0.014 1 2
O2 Oxygen diatomic rO=O 1.208   1.221 0.014 1 2
BO boron monoxide rB=O 1.205   1.218 0.014 1 2
DO Hydroxyl-d rDO 0.970   0.984 0.014 1 2
BeH beryllium monohydride rBeH 1.343   1.357 0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.343 0.014 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
C10H8 Azulene rC:C 1.484   1.499 0.015 7 8
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.197 0.015 6 7
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.195 0.015 1 3
HNCO Isocyanic acid rC=O 1.164   1.179 0.015 3 4
PS phosphorus sulfide rP=S 1.900   1.915 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.015 1 2
NH2CONH2 Urea rNH 0.998   1.013 0.015 4 8
BeS beryllium sulfide rBe=S 1.742   1.757 0.015 1 2
CH2NN diazomethane rN=N 1.139   1.154 0.015 2 3
PH phosphorus monohydride rPH 1.422   1.438 0.016 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.692 0.016 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.016 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.409 0.016 1 2
CH2CO Ketene rC=O 1.162   1.178 0.016 2 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.948 0.016 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.725 0.016 1 3
C10H8 Azulene rC:C 1.377   1.394 0.016 5 7
As2 Arsenic diatomic rAs#As 2.103   2.119 0.017 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.892 0.017 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.821 0.017 5 8
Si2 Silicon diatomic rSiSi 2.246   2.263 0.017 1 2
CCl2O Phosgene rCCl 1.737   1.753 0.017 2 3
C3H7N Cyclopropylamine rCH 1.080   1.097 0.017 1 2
N2 Nitrogen diatomic rN#N 1.098   1.115 0.017 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.815 0.017 1 4
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.934 0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.032 0.017 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.017 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.526 0.017 2 3
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.828 0.018 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.765 0.018 1 3
SiH2F2 difluorosilane rSiH 1.462   1.479 0.018 1 4
P2 Phosphorus diatomic rP#P 1.893   1.911 0.018 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.934 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.754 0.018 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.952 0.018 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.520 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.106 0.018 2 7
HCCl Chloromethylene rCCl 1.696 ±0.003 1.714 0.018 1 2
LiOH lithium hydroxide rLiO 1.582   1.600 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.780 0.018 1 3
HS- mercapto anion rSH 1.343   1.362 0.018 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.285 0.018 1 2
O2+ diatomic oxygen cation rOO 1.116   1.135 0.018 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.793 0.019 1 2
ClCN chlorocyanogen rCCl 1.629   1.648 0.019 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.549 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.874 0.019 1 2
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.844 0.019 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.078 0.020 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.648 0.020 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.088 0.021 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.175 0.021 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.757 0.021 1 2
AlS Aluminum sulfide rAlS 2.029   2.050 0.021 1 2
CCl2 dichloromethylene rCCl 1.711   1.732 0.021 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.163 0.021 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.484 0.022 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.117 0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.489 0.022 1 2
OH- hydroxide anion rOH 0.964   0.986 0.022 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.034 0.022 1 2
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
C2H Ethynyl radical rCH 1.047   1.069 0.023 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.405 0.023 1 4
HO2 Hydroperoxy radical rOO 1.331   1.353 0.023 1 2
MgCl magnesium monochloride rMgCl 2.199   2.222 0.023 1 2
AlH aluminum monohydride rAlH 1.648   1.671 0.023 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.036 0.023 1 2
MgOH magnesium hydroxide rOH 0.940   0.963 0.023 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.498 0.023 1 2
NF nitrogen fluoride rNF 1.317   1.340 0.023 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.043 0.023 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.948 0.023 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.663 0.024 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.497 0.024 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.190 0.024 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.620 0.024 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.148 0.024 1 5
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.377 0.024 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.044 0.024 1 2
SiF silicon monofluoride rSiF 1.604   1.629 0.025 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.723 0.025 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.580 0.026 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.080 0.026 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.474 0.026 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.026 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.802 0.026 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
S2 Sulfur diatomic rS=S 1.889   1.916 0.027 1 2
C5H8O Cyclopentanone rCC 1.504   1.531 0.027 2 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.951 0.027 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.634 0.027 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.684 0.028 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.562 0.028 1 2
C3O2 Carbon suboxide rC=O 1.146   1.174 0.028 2 4
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.680 0.028 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.734 0.028 1 2
C3H4O Cyclopropanone rCC 1.575   1.604 0.029 3 4
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
HOBr Hypobromous acid rBrO 1.834   1.864 0.030 2 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.961 0.031 2 3
CCl carbon monochloride rCCl 1.649   1.680 0.031 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.289 0.031 1 2
PF2 Phosphorus difluoride rPF 1.579   1.610 0.031 1 2
PCl phosphorus chloride rPCl 2.018   2.049 0.031 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.565 0.031 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.444 0.032 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.791 0.032 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
PF phosphorus monofluoride rFP 1.593   1.625 0.032 1 2
AlN Aluminum nitride rN#Al 1.786   1.819 0.033 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.618 0.033 1 3
SO Sulfur monoxide rS=O 1.481   1.514 0.033 1 2
PO- phosphorus monoxide anion rOP 1.540   1.574 0.034 1 2
MgS magnesium sulfide rMgS 2.143   2.176 0.034 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.925 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.448 0.034 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.395 0.034 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.198 0.034 1 2
H2Se Hydrogen selenide rSeH 1.460   1.495 0.035 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.449 0.035 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.532 0.035 1 2
AlO Aluminum monoxide rAlO 1.618   1.653 0.035 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.632 0.036 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.677 0.036 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.468 0.037 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.460 0.039 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.770 0.039 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.550 0.039 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.554 0.039 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
BeO beryllium oxide rBe=O 1.331   1.371 0.040 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.786 0.041 1 2
SCl sulfur monochloride rSCl 1.975   2.016 0.041 1 2
MgH magnesium monohydride rMgH 1.730   1.771 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.029 0.041 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.755 0.041 1 3
GeH germylidene rGeH 1.588   1.630 0.042 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.654 0.042 1 3
MgOH magnesium hydroxide rMgO 1.767   1.809 0.042 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.543 0.043 1 2
GeF Germanium monofluoride rFGe 1.745   1.788 0.043 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.732 0.043 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.582 0.043 1 5
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.068 0.047 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.651 0.048 1 3
KBr Potassium Bromide rKBr 2.821 ±0.000 2.870 0.049 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.661 0.050 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.702 0.050 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.938 0.051 1 2
GeO Germanium monoxide rOGe 1.625   1.676 0.051 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.317 0.052 1 2
MgO magnesium oxide rMgO 1.749   1.801 0.052 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.718 0.052 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.649 0.054 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.458 0.054 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.190 0.054 1 2
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
BrO Bromine monoxide rOBr 1.718   1.781 0.063 1 2
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
SF Monosulfur monofluoride rSF 1.599   1.666 0.066 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.515 0.067 5 6
KCl Potassium Chloride rKCl 2.667 ±0.000 2.743 0.077 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.044 0.077 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.163 0.082 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.075 0.099 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.347 0.104 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.415 0.113 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.712 0.119 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.183 0.132 1 2
CaCl calcium monochloride rClCa 2.437   2.569 0.132 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.152 0.150 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.810 0.155 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.271 0.231 1 3
C4H10O Methyl propyl ether rCH 1.099   1.416 0.317 1 2
502 molecules.