National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.029 -0.191 1 2
LiO lithium oxide rLiO 1.688   1.609 -0.080 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.687 -0.058 1 2
CuH Copper monohydride rCuH 1.463   1.418 -0.045 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.536 -0.040 11 15
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.091 -0.035 3 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.437 -0.035 6 8
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.533 -0.027 3 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.088 -0.024 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.509 -0.022 1 2
C7H16 heptane rCH 1.121 ±0.007 1.101 -0.020 1 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.517 -0.019 1 5
C2H2O2 Ethanedial rCC 1.526   1.507 -0.019 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.527 -0.019 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
ScH Scandium monohydride rScH 1.775 ±0.000 1.757 -0.018 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.487 -0.018 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.496 -0.018 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.100 -0.017 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.544 -0.017 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.095 -0.016 3 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
C5H9N Pentanenitrile rCC 1.478   1.464 -0.014 4 6
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.364 -0.013 5 7
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
CH3COCl Acetyl Chloride rCC 1.506   1.494 -0.012 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.460 -0.011 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.435 -0.010 7 8
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.081 -0.009 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.359 -0.009 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3OCHO methyl formate rCH 1.101   1.093 -0.008 3 8
C3H6O Propylene oxide rCC 1.513   1.505 -0.008 2 6
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH3CH2CHO Propanal rCH 1.115   1.107 -0.008 3 10
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.919 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.545 -0.006 9 12
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.507 -0.006 9 10
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C6H5OCH3 Anisole rCO 1.399   1.393 -0.006 1 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.509 -0.005 3 9
LiOH lithium hydroxide rLiO 1.582   1.576 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.078 -0.005 5 6
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.078 -0.004 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
C3H8O2 1,3-Propanediol rOH 0.980   0.976 -0.004 6 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.083 -0.004 11 12
C4H4N2 Succinonitrile rCC 1.561   1.557 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.088 -0.004 2 7
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.088 -0.003 3 9
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.084 -0.003 1 7
CH2NN diazomethane rC=N 1.300   1.297 -0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.094 -0.003 5 6
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
C4H4N2 Succinonitrile rCC 1.465   1.463 -0.002 1 3
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.312 -0.002 1 2
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.343 -0.002 2 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.469 -0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.001 1 2
NaLi lithium sodium rLiNa 2.889   2.888 -0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
MgOH magnesium hydroxide rMgO 1.767   1.766 -0.001 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.107 -0.001 1 5
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 2 6
C5H8 Cyclopentene rCC 1.518   1.517 -0.001 2 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.094 -0.001 2 6
C5H5N Pyridine rC:C 1.400   1.400 -0.000 2 5
CH2CO Ketene rCH 1.083   1.082 -0.000 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.028 -0.000 1 2
CH3NC methyl isocyanide rCH 1.094   1.094 -0.000 1 4
C6H12 Cyclohexane rCH 1.101   1.101 -0.000 1 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 -0.000 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.426 0.000 1 2
C2H Ethynyl radical rC#C 1.217   1.217 0.000 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.074 0.000 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.000 4 7
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.509 0.001 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
NaH sodium hydride rNaH 1.887 ±0.000 1.887 0.001 1 2
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.513 0.001 2 5
C4H6 Cyclobutene rCH 1.083   1.084 0.001 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.103 0.001 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
B2H6 Diborane rBH 1.320   1.321 0.001 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.530 0.001 7 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
C2H5N Aziridine rCH 1.083   1.084 0.001 3 5
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.101 0.002 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.090 0.002 5 6
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
C6H5OH phenol rC:C 1.398   1.400 0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.092 0.002 9 11
C6H6 Fulvene rCH 1.080 ±0.005 1.082 0.002 5 11
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.102 0.002 3 8
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.087 0.003 2 6
C6H5OH phenol rCH 1.082   1.085 0.003 4 11
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.478 0.003 3 4
C4H8 cyclobutane rCH 1.091   1.094 0.003 1 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.513 0.003 2 3
C3H4 cyclopropene rCH 1.088   1.091 0.003 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.095 0.003 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.003 4 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.092 0.003 9 10
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
C3H8 Propane rCH 1.096   1.099 0.003 1 4
C4H10O Ethoxy ethane rCC 1.517   1.520 0.003 2 4
C6H6 Fulvene rCH 1.078 ±0.005 1.081 0.003 3 9
CH3CH(NH2)COOH Alanine rCC 1.544   1.547 0.003 3 4
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.104 0.004 1 11
C4H4N2 1,3-Diazine rC:N 1.350   1.354 0.004 3 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.534 0.004 1 3
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.100 0.004 1 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.568 0.004 1 2
C4H10O Ethoxy ethane rCH 1.092   1.096 0.004 4 10
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
CH2NN diazomethane rCH 1.075   1.079 0.004 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C5H8 Ethenylcyclopropane rCC 1.475   1.479 0.004 1 2
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.331 0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
C6H12 Cyclohexane rCH 1.093   1.098 0.005 1 13
CH2CHCl Ethene, chloro- rCH 1.079   1.084 0.005 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.091 0.005 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.481 0.005 5 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.475 0.005 1 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.097 0.005 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
C7H16 heptane rCC 1.534   1.539 0.005 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.097 0.005 5 7
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.086 0.006 2 6
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
C3H4O Cyclopropanone rCC 1.575   1.582 0.007 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.525 0.007 3 7
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.096 0.007 4 10
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.093 0.007 3 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.543 0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.085 0.007 3 8
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.522 0.008 1 4
CH3CH2CHO Propanal rCC 1.523   1.531 0.008 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.337 0.008 1 7
CH3CH2OH Ethanol rCH 1.088   1.096 0.008 1 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.008 1 3
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
C2H2 Acetylene rC#C 1.203   1.211 0.008 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.481 0.008 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.533 0.009 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.472 0.009 2 3
C5H5N Pyridine rC:C 1.390   1.399 0.009 3 5
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.511 0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.347 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.097 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.095 0.010 1 5
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
CH3CH2O Ethoxy radical rCH 1.086   1.096 0.010 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.515 0.010 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.348 0.011 3 5
CH3NHCH3 Dimethylamine rCH 1.098   1.109 0.011 3 5
C4H6O Cyclobutanone rCC 1.556   1.567 0.011 3 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.509 0.012 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.482 0.012 1 3
C4H6O Cyclobutanone rCC 1.527   1.539 0.012 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
HSe Selenium monohydride rSeH 1.475 ±0.010 1.487 0.012 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.667 0.012 1 2
C4H6 Cyclobutene rCC 1.517   1.530 0.013 1 3
BeH beryllium monohydride rBeH 1.343   1.355 0.013 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.705 0.013 1 2
ClCN chlorocyanogen rC#N 1.161   1.174 0.013 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.578 0.013 3 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.549 0.014 1 2
C3H7N Cyclopropylamine rCH 1.080   1.094 0.014 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.531 0.015 10 13
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
CN Cyano radical rC#N 1.172   1.188 0.016 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.544 0.016 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.509 0.016 2 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.506 0.016 8 14
OCSe Carbonyl selenide rC=Se 1.709   1.725 0.016 1 3
HClO4 perchloric acid rOH 0.980   0.996 0.016 3 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.234 0.017 2 5
CH3COCl Acetyl Chloride rC=O 1.187   1.204 0.017 1 3
MgOH magnesium hydroxide rOH 0.940   0.957 0.017 1 3
C6H5OCH3 Anisole rCO 1.433   1.450 0.017 7 8
C3H6 Cyclopropane rCC 1.501   1.518 0.017 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.106 0.018 2 7
H2O Water rOH 0.958 ±0.000 0.976 0.018 1 2
CCl2O Phosgene rC=O 1.177   1.195 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
H2Se Hydrogen selenide rSeH 1.460   1.479 0.019 1 2
SiH3Cl chlorosilane rSiH 1.475   1.495 0.020 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.071 0.020 1 2
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
BN boron nitride rB=N 1.325   1.345 0.020 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.187 0.021 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.500 0.021 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.531 0.021 1 2
N2 Nitrogen diatomic rN#N 1.098   1.118 0.021 1 2
HO2 Hydroperoxy radical rOH 0.971   0.992 0.021 1 3
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.198 0.021 1 2
C5H8 Spiropentane rCC 1.470   1.492 0.022 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.479 0.022 2 5
N(CH3)3 Trimethylamine rCH 1.088   1.110 0.022 2 5
N3 azide radical rNN 1.181   1.203 0.022 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.241 0.022 1 4
BO boron monoxide rB=O 1.205   1.227 0.022 1 2
BH Boron monohydride rBH 1.232   1.255 0.022 1 2
BeO beryllium oxide rBe=O 1.331   1.353 0.022 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.486 0.022 1 2
SiH3F monofluorosilane rSiH 1.476   1.499 0.022 1 3
OCSe Carbonyl selenide rC=O 1.159   1.182 0.023 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.351 0.023 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.574 0.023 3 6
CH2NN diazomethane rN=N 1.139   1.163 0.024 2 3
NO+ nitric oxide cation rN=O 1.066   1.090 0.024 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.140 0.024 1 2
C2 Carbon diatomic rC=C 1.243   1.267 0.025 1 2
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
NH Imidogen rNH 1.036   1.061 0.025 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.534 0.025 2 3
CH Methylidyne rCH 1.120   1.145 0.025 1 2
MgO magnesium oxide rMgO 1.749   1.774 0.025 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.440 0.026 1 2
HOBr Hypobromous acid rOH 0.961   0.987 0.026 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.459 0.027 4 6
C5H8O Cyclopentanone rCC 1.504   1.531 0.027 2 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.385 0.027 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.292 0.027 1 2
DO Hydroxyl-d rDO 0.970   0.997 0.027 1 2
OH Hydroxyl radical rOH 0.970   0.997 0.028 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.512 0.028 4 11
CO Carbon monoxide rC#O 1.128 ±0.000 1.156 0.028 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.199 0.029 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.489 0.029 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.183 0.029 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.171 0.029 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.399 0.029 1 5
C6H5OH phenol rCO 1.364   1.393 0.029 1 7
As2 Arsenic diatomic rAs#As 2.103   2.132 0.029 1 2
GeH germylidene rGeH 1.588   1.618 0.030 1 2
CH2CO Ketene rC=O 1.162   1.192 0.030 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.625 0.031 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.446 0.031 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.446 0.031 3 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.224 0.032 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.949 0.032 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.962 0.032 2 3
MgH+ magnesium monohydride cation rMgH 1.652   1.684 0.032 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.949 0.033 1 2
O2+ diatomic oxygen cation rOO 1.116   1.149 0.033 1 2
CH3OCHO methyl formate rCO 1.334   1.367 0.033 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.403 0.033 1 2
HS+ sulfur monohydride cation rSH 1.374   1.407 0.033 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.215 0.033 6 7
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.383 0.033 1 4
C5H10 2-Pentene, (Z)- rCH 1.058   1.092 0.034 12 13
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.215 0.035 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.380 0.035 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.809 0.035 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.383 0.035 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.446 0.035 1 2
P2H4 H2PPH2 rPH 1.414   1.449 0.035 1 4
BeS beryllium sulfide rBe=S 1.742   1.777 0.035 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.238 0.036 2 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.341 0.036 2 4
HNCO Isocyanic acid rC=O 1.164   1.200 0.036 3 4
P2H4 H2PPH2 rPH 1.417   1.453 0.036 1 3
CH3OCHO methyl formate rCO 1.437   1.474 0.037 1 2
MgF Magnesium monofluoride rMgF 1.750   1.787 0.037 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.454 0.038 1 5
MgH magnesium monohydride rMgH 1.730   1.769 0.039 1 2
CH3ONO Methyl nitrite rCO 1.437   1.476 0.039 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.715 0.039 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.549 0.042 1 2
BF3 Borane, trifluoro- rBF 1.307   1.349 0.042 1 2
C4H10O Ethoxy ethane rCO 1.411   1.453 0.042 1 2
B2 Boron diatomic rBB 1.590   1.633 0.043 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.360 0.044 1 3
CP Carbon monophosphide rC#P 1.562   1.606 0.044 1 2
C3O2 Carbon suboxide rC=O 1.146   1.190 0.044 2 4
HO2 Hydroperoxy radical rOO 1.331   1.376 0.045 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.920 0.045 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.338 0.046 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.321 0.046 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.321 0.046 1 2
BeF Beryllium monofluoride rBeF 1.361   1.407 0.046 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.454 0.047 2 3
OH- hydroxide anion rOH 0.964   1.011 0.047 1 2
HS Mercapto radical rSH 1.341   1.387 0.047 1 2
DS Mercapto-d rSD 1.341   1.387 0.047 1 2
O2 Oxygen diatomic rO=O 1.208   1.255 0.047 1 2
BS boron sulfide rBS 1.609   1.657 0.047 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.446 0.048 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.470 0.048 5 14
C4H8O2 1,3-Dioxane rCO 1.393   1.441 0.048 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.990 0.048 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.409 0.048 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.363 0.048 1 2
PH phosphorus monohydride rPH 1.422   1.472 0.050 1 2
GeF Germanium monofluoride rFGe 1.745   1.797 0.052 1 2
H2CS Thioformaldehyde rC=S 1.611   1.663 0.052 1 2
SiC silicon monocarbide rCSi 1.722   1.774 0.052 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.435 0.053 1 4
HS- mercapto anion rSH 1.343   1.396 0.053 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.557 0.053 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.407 0.054 5 10
SiH Silylidyne rSiH 1.520   1.575 0.055 1 2
HNO3 Nitric acid rNO 1.406   1.462 0.056 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.444 0.057 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.324 0.057 1 2
BeCl beryllium monochloride rBeCl 1.797   1.854 0.057 1 2
SiN Silicon nitride rSiN 1.575   1.632 0.057 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.316 0.058 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.525 0.058 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.983 0.059 1 3
AlH aluminum monohydride rAlH 1.648   1.707 0.059 1 2
Li2 Lithium diatomic rLiLi 2.673   2.733 0.060 1 2
PN Phosphorus mononitride rP#N 1.491   1.552 0.061 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.592 0.062 1 2
CH3ONO Methyl nitrite rNO 1.398   1.460 0.062 2 6
CS carbon monosulfide rC#S 1.535   1.598 0.063 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.989 0.064 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.801 0.065 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.470 0.068 1 4
NSe Nitrogen monoselenide rN=Se 1.652   1.719 0.068 1 2
NF nitrogen fluoride rNF 1.317   1.387 0.070 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.510 0.070 1 2
CF Fluoromethylidyne rCF 1.276   1.346 0.070 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.736 0.071 1 2
MgS magnesium sulfide rMgS 2.143   2.213 0.071 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.092 0.072 1 2
FO Oxygen monofluoride rFO 1.354   1.426 0.072 1 2
F2O Difluorine monoxide rFO 1.405   1.477 0.072 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.589 0.073 4 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.787 0.075 2 6
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.730 0.075 1 2
ClCN chlorocyanogen rCCl 1.629   1.704 0.075 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.574 0.077 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.012 0.078 1 2
AlC Aluminum carbide rC=Al 1.955   2.034 0.079 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.322 0.080 1 2
AlO Aluminum monoxide rAlO 1.618   1.698 0.080 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.845 0.081 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.593 0.083 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.889 0.085 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.805 0.085 2 5
AlN Aluminum nitride rN#Al 1.786   1.872 0.085 1 2
P2 Phosphorus diatomic rP#P 1.893   1.982 0.088 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.699 0.092 1 2
CCl2O Phosgene rCCl 1.737   1.829 0.093 2 3
BCl boron monochloride rBCl 1.719 ±0.000 1.815 0.095 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.269 0.097 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.652 0.098 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.903 0.099 5 8
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.711 0.100 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.178 0.100 1 2
AlS Aluminum sulfide rAlS 2.029   2.133 0.104 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.864 0.105 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.853 0.106 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.036 0.106 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.896 0.106 1 3
MgCl magnesium monochloride rMgCl 2.199   2.306 0.107 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.870 0.108 1 3
SiH3F monofluorosilane rSiF 1.595   1.704 0.110 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.573 0.111 1 2
HOBr Hypobromous acid rBrO 1.834   1.946 0.112 2 3
KBr Potassium Bromide rKBr 2.821 ±0.000 2.933 0.112 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.703 0.113 1 2
SiF silicon monofluoride rSiF 1.604   1.718 0.113 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.281 0.115 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.692 0.115 1 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.926 0.116 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.893 0.116 1 4
PO Phosphorus monoxide rP=O 1.476   1.594 0.118 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.916 0.118 1 4
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.096 0.120 1 2
Si2 Silicon diatomic rSiSi 2.246   2.369 0.123 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.897 0.123 1 3
PS phosphorus sulfide rP=S 1.900   2.031 0.131 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.297 0.133 1 2
PF phosphorus monofluoride rFP 1.593   1.726 0.134 1 2
As4 Arsenic tetramer rAsAs 2.435   2.569 0.134 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.558 0.134 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.220 0.140 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.675 0.141 1 2
SF Monosulfur monofluoride rSF 1.599   1.740 0.141 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.770 0.141 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.788 0.142 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.863 0.142 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.609 0.142 1 2
PO- phosphorus monoxide anion rOP 1.540   1.684 0.144 1 2
CCl2 dichloromethylene rCCl 1.711   1.856 0.144 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.166 0.146 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.180 0.147 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.199 0.149 1 2
HOCl hypochlorous acid rClO 1.691   1.840 0.149 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.817 0.150 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.118 0.151 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.976 0.151 1 2
BrO Bromine monoxide rOBr 1.718   1.869 0.152 1 2
CCl carbon monochloride rCCl 1.649   1.803 0.154 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.597 0.154 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.654 0.154 1 2
SO Sulfur monoxide rS=O 1.481   1.637 0.156 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.287 0.157 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.576 0.164 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.762 0.166 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.763 0.167 1 3
CaH Calcium monohydride rCaH 2.003 ±0.000 2.173 0.170 1 2
S2 Sulfur diatomic rS=S 1.889   2.060 0.171 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.887 0.173 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.238 0.177 1 2
SSO Disulfur monoxide rS=O 1.456   1.633 0.177 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.868 0.179 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.895 0.182 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.793 0.183 1 2
Br2 Bromine diatomic rBrBr 2.281   2.465 0.184 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.772 0.187 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.733 0.188 1 4
PCl phosphorus chloride rPCl 2.018   2.210 0.193 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.333 0.197 1 2
SSO Disulfur monoxide rS=S 1.884   2.087 0.203 2 3
CaC Calcium monocarbide rC#Ca 2.302   2.506 0.204 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.746 0.207 1 5
PCl5 Phosphorus pentachloride rPCl 2.020   2.227 0.207 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.334 0.210 1 5
SCl sulfur monochloride rSCl 1.975   2.187 0.212 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.225 0.212 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.644 0.213 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.274 0.215 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.204 0.216 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.816 0.222 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.124 0.233 1 2
CaCl calcium monochloride rClCa 2.437   2.688 0.252 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.857 0.254 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.692 0.278 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.687 0.287 2 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.896 0.298 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.702 0.298 1 4
CaO Calcium monoxide rOCa 1.822   2.130 0.308 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.963 0.322 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.407 0.367 1 3
504 molecules.