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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 B97D3/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.100 -0.430 5 13
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.635 -0.169 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.635 -0.169 8 9
B2 Boron diatomic rBB 1.590   1.459 -0.131 1 2
Si2 Silicon diatomic rSiSi 2.246   2.172 -0.074 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.004 -0.073 1 2
SiC silicon monocarbide rCSi 1.722   1.649 -0.073 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.414 -0.043 2 5
C5H10 2-Pentene, (E)- rCC 1.576   1.535 -0.041 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.091 -0.039 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.522 -0.038 3 5
C4H10O Ethoxy ethane rCH 1.100   1.064 -0.036 2 6
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.094 -0.032 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.505 -0.031 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.441 -0.031 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.216 -0.030 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.375 -0.027 1 4
C4H10O Ethoxy ethane rCH 1.092   1.067 -0.025 4 10
C6H5OCH3 Anisole rCO 1.399   1.376 -0.023 1 7
C5H6 Propellane rCC 1.596 ±0.005 1.574 -0.022 2 5
C4H10O Ethoxy ethane rCH 1.090   1.070 -0.020 4 12
C5H10 2-Pentene, (Z)- rCC 1.561   1.543 -0.018 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.094 -0.018 1 5
C2H2O2 Ethanedial rCH 1.132   1.114 -0.018 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.497 -0.017 3 9
C7H16 heptane rCH 1.121 ±0.007 1.104 -0.017 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.099 -0.016 2 6
ScH Scandium monohydride rScH 1.775 ±0.000 1.760 -0.016 1 2
D2 Deuterium diatomic rDD 0.742   0.726 -0.015 1 2
HD Deuterium hydride rDH 0.741   0.726 -0.015 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.500 -0.014 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.492 -0.013 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.500 -0.013 9 10
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.099 -0.012 3 4
C4H8O2 Ethyl acetate rCH 1.105   1.093 -0.012 1 7
C3H8O2 1,3-Propanediol rOH 0.980   0.969 -0.011 6 8
C5H9N Pentanenitrile rCC 1.478   1.467 -0.011 4 6
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.093 -0.011 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.099 -0.010 2 8
OCSe Carbonyl selenide rC=Se 1.709   1.699 -0.010 1 3
CH3COCl Acetyl Chloride rCH 1.105   1.095 -0.010 2 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.521 -0.010 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.407 -0.008 1 2
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.510 -0.008 3 7
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.543 -0.008 9 12
C5H8 Ethenylcyclopropane rCH 1.099   1.091 -0.008 1 6
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.468 -0.007 3 4
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.467 -0.006 1 3
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.687 -0.006 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.363 -0.005 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.525 -0.005 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.470 -0.005 1 2
C6H5OCH3 Anisole rCO 1.433   1.428 -0.005 7 8
C4H4N2 Succinonitrile rCC 1.561   1.556 -0.005 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.213 -0.004 2 5
HeH+ Helium hydride cation rHHe 0.790   0.786 -0.004 1 2
CH3ONO Methyl nitrite rCH 1.102   1.098 -0.004 1 4
C5H6 Propellane rCC 1.525 ±0.002 1.521 -0.004 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.347 -0.003 3 5
LiO lithium oxide rLiO 1.688   1.685 -0.003 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.750 -0.003 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.532 -0.003 1 2
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.430 -0.002 8 10
HClO4 perchloric acid rOH 0.980   0.978 -0.002 3 6
C5H12O Butane, 1-methoxy- rCO 1.415   1.413 -0.002 3 4
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.327 -0.002 1 4
C5H8 Cyclopentene rCC 1.518   1.516 -0.002 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.090 -0.002 1 3
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
C2H3Cl Ethene, chloro- rCH 1.090   1.088 -0.002 1 4
C3H6O Propylene oxide rCC 1.513   1.512 -0.001 2 6
HS+ sulfur monohydride cation rSH 1.374   1.374 -0.001 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.055 -0.001 6 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.291 -0.001 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.426 0.000 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.370 0.000 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.508 0.000 2 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.029 0.000 1 2
CH3CH2OH Ethanol rCH 1.098   1.098 0.000 1 6
CH3CH2CHO Propanal rCH 1.105   1.105 0.000 2 8
CH3COCl Acetyl Chloride rCC 1.506   1.506 0.000 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.087 0.000 11 12
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.695 0.000 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 0.000 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.433 0.001 4 6
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
CH2NN diazomethane rC=N 1.300   1.301 0.001 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.513 0.001 2 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.019 0.001 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
HCCl Chloromethylene rCH 1.119 ±0.036 1.120 0.001 1 3
C4H4N2 Succinonitrile rCC 1.465   1.466 0.001 1 3
CH2 Methylene rCH 1.085   1.086 0.001 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.091 0.001 1 3
C5H5N Pyridine rC:C 1.400   1.401 0.001 2 5
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.100 0.002 3 7
C3H4N2 1H-Pyrazole rCH 1.082   1.084 0.002 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.090 0.002 5 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.092 0.002 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.089 0.002 1 7
C3H4N2 1H-Pyrazole rCH 1.083   1.085 0.002 5 6
F2O Difluorine monoxide rFO 1.405   1.407 0.002 1 2
CH3NC methyl isocyanide rCH 1.094   1.096 0.002 1 4
H2 Hydrogen diatomic rHH 0.741   0.744 0.003 1 2
C6H12 Cyclohexane rCH 1.101   1.104 0.003 1 7
HO2 Hydroperoxy radical rOO 1.331   1.333 0.003 1 2
CH3OCHO methyl formate rCH 1.101   1.104 0.003 3 8
FO Oxygen monofluoride rFO 1.354   1.357 0.003 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
CH3ONO Methyl nitrite rCH 1.090   1.093 0.003 1 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.317 0.003 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.094 0.003 1 3
CH3CCH propyne rCH 1.096   1.099 0.003 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.977 0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.084 0.004 3 4
CH2CO Ketene rCH 1.083   1.086 0.004 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.528 0.004 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.097 0.004 4 8
C6H6 Fulvene rC=C 1.349 ±0.002 1.353 0.004 1 2
C7H16 heptane rCC 1.534   1.538 0.004 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.349 0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.098 0.004 4 10
C4H8O2 Ethyl acetate rCC 1.515   1.519 0.004 5 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.096 0.004 4 11
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.100 0.005 2 6
P2 Phosphorus diatomic rP#P 1.893   1.898 0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.100 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
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
CH3CH2CHO Propanal rCH 1.115   1.120 0.005 3 10
CH3CHS Thioacetaldehyde rCH 1.090   1.095 0.005 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.570 0.005 3 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.096 0.005 1 2
C4H6 Cyclobutene rCC 1.517   1.522 0.005 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.521 0.005 4 5
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.427 0.005 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.535 0.006 7 10
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.537 0.006 1 2
C3H8 Propane rCH 1.096   1.102 0.006 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.106 0.006 1 11
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.097 0.006 2 5
C4H8O2 Ethyl acetate rCC 1.508   1.514 0.006 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
B2H6 Diborane rBH 1.320   1.326 0.006 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.542 0.006 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.091 0.006 1 2
C4H6 Cyclobutene rCH 1.094   1.101 0.007 3 7
C3H4O Methylketene rCH 1.083   1.090 0.007 2 5
CH3CH2CHO Propanal rCC 1.523   1.530 0.007 1 2
CH3OCHO methyl formate rCH 1.086   1.093 0.007 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.455 0.007 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.021 0.007 1 2
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.094 0.007 1 2
C2H2 Acetylene rCH 1.063   1.070 0.007 1 3
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.107 0.007 3 8
CuO Copper Monoxide rCuO 1.724 ±0.000 1.731 0.007 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.106 0.007 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.089 0.007 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.098 0.007 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.482 0.007 1 2
C6H5OH phenol rCH 1.082   1.089 0.007 4 11
C6H6 Fulvene rC=C 1.355 ±0.004 1.362 0.007 3 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.097 0.007 2 7
C6H5OH phenol rC:C 1.398   1.406 0.008 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.100 0.008 3 9
CH3COCl Acetyl Chloride rC=O 1.187   1.195 0.008 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.100 0.008 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.660 0.008 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.103 0.008 1 2
BeO beryllium oxide rBe=O 1.331   1.339 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.107 0.008 1 6
PH+ phosphorus monohydride cation rPH 1.435   1.443 0.008 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.088 0.008 5 11
C4H6 Cyclobutene rCH 1.083   1.091 0.008 1 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.522 0.008 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.008 4 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.188 0.008 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.261 0.008 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.081 0.008 5 8
C2H2O2 Ethanedial rCC 1.526   1.534 0.008 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.083 0.008 2 6
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
C6H5OH phenol rCH 1.084   1.092 0.008 2 9
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.100 0.008 3 6
C4H10O Ethoxy ethane rCC 1.517   1.526 0.009 2 4
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
C6H6 Fulvene rCC 1.476 ±0.008 1.485 0.009 5 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.084 0.009 4 7
CH3CH(NH2)COOH Alanine rCC 1.544   1.553 0.009 3 4
NF nitrogen fluoride rNF 1.317   1.326 0.009 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.101 0.009 5 7
C6H6 Fulvene rCH 1.078 ±0.005 1.087 0.009 3 9
ClCN chlorocyanogen rC#N 1.161   1.170 0.009 2 3
CH2NN diazomethane rCH 1.075   1.084 0.009 1 4
LiCl- lithium chloride anion rLiCl 2.180   2.189 0.009 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.359 0.009 1 4
C2H5N Aziridine rCH 1.084   1.093 0.009 3 6
C6H12 Cyclohexane rCH 1.093   1.102 0.009 1 13
C4H6O Cyclobutanone rCC 1.556   1.565 0.009 3 5
CH3ONO Methyl nitrite rN=O 1.182   1.191 0.009 6 7
C2H2+ acetylene cation rCH 1.077 ±0.005 1.086 0.009 1 3
CuH Copper monohydride rCuH 1.463   1.472 0.009 1 2
CH3CHO Acetaldehyde rCH 1.086   1.095 0.009 2 5
C2H3Cl Ethene, chloro- rCH 1.079   1.088 0.009 2 5
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.096 0.009 2 7
CH4 Methane rCH 1.087 ±0.001 1.096 0.009 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.347 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.107 0.010 5 6
AsH3 Arsine rAsH 1.511 ±0.000 1.520 0.010 1 2
CH3ONO Methyl nitrite rCO 1.437   1.447 0.010 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.092 0.010 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.102 0.010 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.092 0.010 2 8
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.278 0.010 1 2
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.538 0.010 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.421 0.010 1 2
H2O Water rOH 0.958 ±0.000 0.968 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.100 0.010 9 11
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
BN boron nitride rB=N 1.325   1.335 0.010 1 2
CHONH2 formamide rNH 1.001   1.011 0.010 3 6
N3 azide radical rNN 1.181   1.192 0.010 1 2
NH+ imidogen cation rNH 1.070 ±0.001 1.080 0.010 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.101 0.010 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.091 0.011 2 6
C3H3NO Oxazole rCO 1.370 ±0.002 1.380 0.011 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.097 0.011 1 5
C3H3NO Oxazole rCO 1.357 ±0.003 1.368 0.011 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.475 0.011 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.213 0.011 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.088 0.011 2 5
CN Cyano radical rC#N 1.172   1.183 0.011 1 2
BH+ boron monohydride cation rBH 1.215   1.226 0.011 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.928 0.011 1 2
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.100 0.011 4 10
SiH4 Silane rSiH 1.480 ±0.000 1.491 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.100 0.011 9 10
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.096 0.011 2 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.099 0.011 4 6
C3H6 Cyclopropane rCC 1.501   1.512 0.011 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.474 0.011 2 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.286 0.011 1 2
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
C10H8 naphthalene rC:C 1.410   1.421 0.011 2 3
P2H4 Diphosphine rPH 1.417   1.429 0.012 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.326 0.012 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.356 0.012 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.012 1 2
SiH3F monofluorosilane rSiH 1.476   1.488 0.012 1 3
HO2 Hydroperoxy radical rOH 0.971   0.983 0.012 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.154 0.012 1 3
HOBr Hypobromous acid rOH 0.961   0.973 0.012 1 2
P2H4 Diphosphine rPH 1.414   1.426 0.012 1 4
NH Imidogen rNH 1.036   1.048 0.012 1 2
DO Hydroxyl-d rDO 0.970   0.982 0.012 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.482 0.012 1 5
F2 Fluorine diatomic rFF 1.412   1.424 0.012 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.166 0.012 1 2
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
CH3CH2O Ethoxy radical rCH 1.085   1.097 0.012 1 5
HNCO Isocyanic acid rC=O 1.164   1.176 0.013 3 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.930 0.013 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.401 0.013 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.111 0.013 3 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
C5H5N Pyridine rC:C 1.390   1.403 0.013 3 5
CCl2O Phosgene rC=O 1.177   1.190 0.013 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.092 0.013 3 9
C3H4O Methylketene rCH 1.083   1.096 0.013 3 6
C2H2 Acetylene rC#C 1.203   1.216 0.013 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.484 0.014 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.519 0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.449 0.014 1 2
CS carbon monosulfide rC#S 1.535   1.549 0.014 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.567 0.014 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.100 0.014 3 5
C6H5OH phenol rCO 1.364   1.378 0.014 1 7
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.565 0.014 3 6
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.889 0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.098 0.014 3 9
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.098 0.014 1 2
CH2NN diazomethane rN=N 1.139   1.153 0.014 2 3
C6H5OH phenol rCH 1.076   1.090 0.014 3 10
O2+ diatomic oxygen cation rOO 1.116   1.131 0.014 1 2
ClCN chlorocyanogen rCCl 1.629   1.643 0.014 1 2
OH Hydroxyl radical rOH 0.970   0.984 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
CH3CH2O Ethoxy radical rCH 1.086   1.100 0.014 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.530 0.014 10 13
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.525 0.015 2 3
H2CS Thioformaldehyde rC=S 1.611   1.625 0.015 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.344 0.015 1 2
HS Mercapto radical rSH 1.341   1.356 0.015 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.408 0.015 1 2
SiN Silicon nitride rSiN 1.575   1.590 0.015 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
N2 Nitrogen diatomic rN#N 1.098   1.113 0.015 1 2
NO+ nitric oxide cation rN=O 1.066   1.081 0.015 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.431 0.015 1 5
CHClCCl2 Trichloroethylene rCCl 1.720   1.735 0.015 2 5
DS Mercapto-d rSD 1.341   1.356 0.015 1 2
As2 Arsenic diatomic rAs#As 2.103   2.118 0.015 1 2
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.957 0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.352 0.015 3 5
NH2CONH2 Urea rNH 0.998   1.013 0.016 4 8
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.459 0.016 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.193 0.016 1 2
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
HS- mercapto anion rSH 1.343   1.359 0.016 1 2
PN Phosphorus mononitride rP#N 1.491   1.507 0.016 1 2
MgOH magnesium hydroxide rOH 0.940   0.956 0.016 1 3
C4H6O Cyclobutanone rCC 1.527   1.543 0.016 2 3
BH Boron monohydride rBH 1.232   1.249 0.017 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.188 0.017 1 2
CH3OCHO methyl formate rCO 1.437   1.454 0.017 1 2
MgO magnesium oxide rMgO 1.749   1.766 0.017 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.507 0.017 8 14
PO2 Phosphorus dioxide rP=O 1.467   1.483 0.017 1 2
GeH germylidene rGeH 1.588   1.605 0.017 1 2
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.226 0.017 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.017 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.097 0.017 1 9
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
CH Methylidyne rCH 1.120   1.138 0.018 1 2
O2 Oxygen diatomic rO=O 1.208   1.225 0.018 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.018 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.659 0.018 1 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.344 0.018 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.221 0.018 2 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.478 0.018 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.018 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.543 0.018 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.334 0.018 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.363 0.018 2 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.665 0.018 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.764 0.019 1 2
CH3OCHO methyl formate rCO 1.334   1.353 0.019 2 3
SiH2F2 difluorosilane rSiH 1.462   1.480 0.019 1 4
BeS beryllium sulfide rBe=S 1.742   1.760 0.019 1 2
CP Carbon monophosphide rC#P 1.562   1.581 0.019 1 2
CH3CH2OH Ethanol rCH 1.086   1.105 0.019 2 8
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.534 0.020 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.418 0.020 1 3
NH2F monofluoroamine rNF 1.433   1.453 0.020 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.716 0.020 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.427 0.020 2 3
BS boron sulfide rBS 1.609   1.630 0.020 1 2
BO boron monoxide rB=O 1.205   1.225 0.020 1 2
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
C2 Carbon diatomic rC=C 1.243   1.264 0.021 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.568 0.022 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.436 0.022 1 2
Cu2 Copper diatomic rCuCu 2.220   2.242 0.022 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.735 0.023 2 6
AlS Aluminum sulfide rAlS 2.029   2.052 0.023 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.111 0.023 2 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.530 0.023 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.445 0.023 5 14
BCl boron monochloride rBCl 1.719 ±0.000 1.743 0.023 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.282 0.024 1 2
BF3 Borane, trifluoro- rBF 1.307   1.331 0.024 1 2
C3H5 Allyl radical rCH 1.069   1.094 0.025 1 2
AlN Aluminum nitride rN#Al 1.786   1.811 0.025 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.529 0.025 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.534 0.025 2 3
CF Fluoromethylidyne rCF 1.276   1.302 0.025 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.800 0.026 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.114 0.026 2 5
NS+ nitrogen sulfide cation rNS 1.440   1.466 0.026 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.678 0.026 1 2
BeF Beryllium monofluoride rBeF 1.361   1.388 0.027 1 2
SiH Silylidyne rSiH 1.520   1.547 0.027 1 2
MgS magnesium sulfide rMgS 2.143   2.170 0.027 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.378 0.028 1 4
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.079 0.028 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.960 0.028 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.853 0.028 1 2
BeH beryllium monohydride rBeH 1.343   1.371 0.028 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.357 0.028 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.512 0.028 4 11
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.441 0.029 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.916 0.029 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.959 0.029 2 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.797 0.030 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.955 0.030 1 4
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.670 0.030 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.492 0.030 1 2
CCl2 dichloromethylene rCCl 1.711   1.742 0.031 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.794 0.031 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.541 0.031 1 2
BeCl beryllium monochloride rBeCl 1.797   1.828 0.031 1 2
MgF Magnesium monofluoride rMgF 1.750   1.781 0.031 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.686 0.031 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.822 0.032 1 3
AlH aluminum monohydride rAlH 1.648   1.679 0.032 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.956 0.032 1 3
MgOH magnesium hydroxide rMgO 1.767   1.799 0.032 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.639 0.032 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.414 0.032 1 4
CCl2O Phosgene rCCl 1.737   1.769 0.032 2 3
PS phosphorus sulfide rP=S 1.900   1.933 0.033 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.963 0.033 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.386 0.033 5 10
HOBr Hypobromous acid rBrO 1.834   1.867 0.033 2 3
SiF silicon monofluoride rSiF 1.604   1.638 0.034 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.386 0.034 1 2
C2H Ethynyl radical rCH 1.047   1.080 0.034 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.564 0.034 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.458 0.034 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.620 0.035 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.537 0.035 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.532 0.035 1 2
C5H8O Cyclopentanone rCC 1.504   1.539 0.035 2 3
PF phosphorus monofluoride rFP 1.593   1.628 0.035 1 2
CCl carbon monochloride rCCl 1.649   1.685 0.035 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.798 0.036 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.648 0.036 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.970 0.036 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.056 0.036 1 2
AlC Aluminum carbide rC=Al 1.955   1.992 0.037 1 2
PO Phosphorus monoxide rP=O 1.476   1.513 0.037 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.095 0.037 12 13
GeO Germanium monoxide rOGe 1.625   1.662 0.038 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.711 0.038 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.774 0.038 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.088 0.038 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.051 0.038 1 2
BrO Bromine monoxide rOBr 1.718   1.756 0.038 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.059 0.039 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.205 0.039 1 2
AlH+ aluminum monohydride cation rAlH 1.602   1.642 0.040 1 2
PCl phosphorus chloride rPCl 2.018   2.058 0.040 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.073 0.040 1 4
PF5 Phosphorus pentafluoride rFP 1.577   1.617 0.040 1 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.198 0.041 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.777 0.041 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.747 0.041 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.137 0.041 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.967 0.042 1 2
LiOH lithium hydroxide rLiO 1.582   1.623 0.042 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.739 0.042 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.897 0.042 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.819 0.042 1 4
HNO3 Nitric acid rNO 1.406   1.449 0.043 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.447 0.043 1 4
AlO Aluminum monoxide rAlO 1.618   1.661 0.043 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.044 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.842 0.044 1 4
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.317 0.045 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.640 0.045 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.609 0.045 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.082 0.046 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.793 0.046 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.805 0.046 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.210 0.046 1 2
S2 Sulfur diatomic rS=S 1.889   1.936 0.046 1 2
CH3ONO Methyl nitrite rNO 1.398   1.445 0.047 2 6
SiH3F monofluorosilane rSiF 1.595   1.641 0.047 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.778 0.047 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.342 0.047 1 2
SSO Disulfur monoxide rS=O 1.456   1.504 0.047 1 2
SSO Disulfur monoxide rS=S 1.884   1.932 0.048 2 3
PO- phosphorus monoxide anion rOP 1.540   1.588 0.048 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.409 0.049 1 2
Br2 Bromine diatomic rBrBr 2.281   2.331 0.049 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.860 0.050 1 3
SO Sulfur monoxide rS=O 1.481   1.532 0.050 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.482 0.051 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.105 0.051 1 2
GeF Germanium monofluoride rFGe 1.745   1.796 0.051 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.222 0.051 1 2
P2+ phosphorus diatomic cation rPP 1.986   2.037 0.051 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.586 0.052 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.681 0.052 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.114 0.053 1 2
SF Monosulfur monofluoride rSF 1.599   1.652 0.053 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.719 0.054 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.179 0.055 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.709 0.055 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.191 0.055 1 2
SCl sulfur monochloride rSCl 1.975   2.032 0.057 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.124 0.057 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.831 0.057 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.647 0.057 1 2
MgH magnesium monohydride rMgH 1.730   1.787 0.057 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.778 0.057 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.747 0.058 1 2
MgCl magnesium monochloride rMgCl 2.199   2.257 0.058 1 2
PF2 Phosphorus difluoride rPF 1.579   1.637 0.058 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.080 0.059 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.460 0.060 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.953 0.061 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.712 0.066 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.309 0.066 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.127 0.068 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.569 0.068 1 2
C4H10O Ethoxy ethane rCO 1.411   1.479 0.068 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.389 0.068 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.057 0.069 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.536 0.069 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.519 0.071 5 6
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.617 0.072 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.788 0.074 1 3
KBr Potassium Bromide rKBr 2.821 ±0.000 2.906 0.085 1 2
C2H Ethynyl radical rC#C 1.217   1.303 0.086 1 2
Li2 Lithium diatomic rLiLi 2.673   2.764 0.091 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.264 0.093 1 2
NaLi lithium sodium rLiNa 2.889   2.985 0.096 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.768 0.102 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.707 0.109 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.190 0.109 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.124 0.148 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.158 0.155 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
CaCl calcium monochloride rClCa 2.437   2.604 0.168 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.476 0.174 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.834 0.178 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.922 0.211 1 5
CaO Calcium monoxide rOCa 1.822   2.061 0.239 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.300 0.260 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.420 0.289 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.280 0.313 1 2
C4H10O Methyl propyl ether rCH 1.099   1.420 0.321 1 2
555 molecules.