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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.441 -0.089 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.720 -0.055 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.088 -0.042 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.541 -0.035 11 15
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.093 -0.033 3 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.214 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.446 -0.026 6 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C7H16 heptane rCH 1.121 ±0.007 1.102 -0.019 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.099 -0.016 2 6
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
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.091 -0.013 1 7
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.548 -0.012 3 5
N(CH3)3 Trimethylamine rCH 1.109   1.097 -0.012 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.094 -0.011 2 5
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.550 -0.011 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.494 -0.011 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.503 -0.011 1 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH3CH2CHO Propanal rCH 1.103   1.096 -0.007 1 6
CH3ONO Methyl nitrite rCH 1.102   1.095 -0.007 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.530 -0.006 1 5
CH3OCHO methyl formate rCH 1.101   1.096 -0.005 3 8
C5H9N Pentanenitrile rCC 1.478   1.473 -0.005 4 6
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.373 -0.004 5 7
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
C9H8 Indene rCC 1.415 ±0.170 1.411 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
LiOH lithium hydroxide rOH 0.969   0.965 -0.004 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
MgOH magnesium hydroxide rMgO 1.767   1.764 -0.003 1 2
CH2NH Methanimine rCH 1.103   1.100 -0.003 1 3
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.080 -0.002 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.085 -0.002 11 12
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.772 -0.002 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.443 -0.002 7 8
CH3CH2OH Ethanol rCH 1.098   1.096 -0.002 1 6
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.089 -0.002 3 9
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.093 -0.002 5 8
C4H4N2 Succinonitrile rCC 1.561   1.559 -0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.090 -0.002 2 7
C3H8O2 1,3-Propanediol rOH 0.980   0.978 -0.002 6 8
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.096 -0.001 5 6
C3H4N2 1H-Pyrazole rCH 1.080   1.079 -0.001 3 4
CH3COCl Acetyl Chloride rCC 1.506   1.505 -0.001 1 2
C3H6O Propylene oxide rCC 1.513   1.512 -0.001 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.000 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 -0.000 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.100 -0.000 3 6
C6H5OCH3 Anisole rCO 1.399   1.399 -0.000 1 7
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 -0.000 9 12
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.368 -0.000 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.088 0.000 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 7
CH3ONO Methyl nitrite rCH 1.090   1.091 0.001 1 3
C6H12 Cyclohexane rCH 1.101   1.102 0.001 1 7
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 7
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.109 0.001 1 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
CH3NC methyl isocyanide rCH 1.094   1.096 0.002 1 4
CH2CO Ketene rCH 1.083   1.084 0.002 1 4
D2 Deuterium diatomic rDD 0.742   0.743 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.077 0.002 2 6
CH2 Methylene rCH 1.085   1.087 0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.077 0.002 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.002 5 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.549 0.003 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.003 1 2
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
C4H6 Cyclobutene rCH 1.094   1.097 0.003 3 7
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
C4H8 cyclobutane rCH 1.093   1.097 0.003 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.085 0.003 2 8
C3H4 cyclopropene rCH 1.088   1.091 0.003 1 6
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.104 0.004 1 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.090 0.004 3 8
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.096 0.004 4 11
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.103 0.004 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.103 0.004 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
C3H8 Propane rCH 1.096   1.100 0.004 1 4
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H5N (E)-2-Butenenitrile rCC 1.432   1.436 0.004 8 10
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
SiH3F monofluorosilane rSiH 1.476   1.480 0.004 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.092 0.004 5 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.331 0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.085 0.005 5 11
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.101 0.005 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.089 0.005 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
C4H10O Ethoxy ethane rCH 1.100   1.105 0.005 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.105 0.005 3 8
C6H5OH phenol rCH 1.082   1.087 0.005 4 11
C5H8 Cyclopentene rCC 1.518   1.523 0.005 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.097 0.005 1 3
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.005 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.431 0.005 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.100 0.005 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.518 0.006 2 5
C6H5OH phenol rCH 1.084   1.090 0.006 2 9
C6H6 Fulvene rCH 1.078 ±0.005 1.084 0.006 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.096 0.006 2 7
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.090 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.068 0.006 4 5
C4H10O Ethoxy ethane rCH 1.090   1.096 0.006 4 12
C4H10O Ethoxy ethane rCH 1.092   1.098 0.006 4 10
CH2CHCl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
C6H12 Cyclohexane rCH 1.093   1.100 0.006 1 13
CH2NN diazomethane rCH 1.075   1.082 0.007 1 4
C5H10 2-Pentene, (Z)- rCH 1.092   1.099 0.007 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.099 0.007 5 7
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.099 0.007 3 9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.515 0.007 2 6
MgH+ magnesium monohydride cation rMgH 1.652   1.659 0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.472 0.007 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.007 1 3
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.093 0.007 1 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.099 0.008 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.100 0.008 3 6
CH3CH2CHO Propanal rCC 1.509   1.517 0.008 2 3
C4H4N2 1,3-Diazine rCH 1.079   1.087 0.008 3 9
C3H7SH 1-Propanethiol rCC 1.529   1.537 0.008 7 10
LiOH lithium hydroxide rLiO 1.582   1.590 0.008 1 2
C5H5N Pyridine rC:C 1.400   1.408 0.008 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.521 0.008 9 10
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.354 0.009 2 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.358 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.098 0.009 4 10
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.479 0.009 1 2
CH2NN diazomethane rC=N 1.300   1.309 0.009 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.359 0.009 3 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.087 0.009 3 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.523 0.009 3 9
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.540 0.010 1 3
MgO magnesium oxide rMgO 1.749   1.759 0.010 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.100 0.010 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
CH3CH2OH Ethanol rCH 1.088   1.098 0.010 1 5
C7H16 heptane rCC 1.534   1.544 0.010 1 2
C4H10O Ethoxy ethane rCC 1.517   1.527 0.010 2 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.324 0.010 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.487 0.011 5 6
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.521 0.011 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.486 0.011 1 2
C6H5OH phenol rC:C 1.398   1.409 0.011 1 2
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.098 0.011 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.096 0.011 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.276 0.011 1 2
C6H5OH phenol rCH 1.076   1.087 0.011 3 10
NH2CONH2 Urea rNH 0.998   1.009 0.012 4 8
CH3NHCH3 Dimethylamine rCH 1.098   1.110 0.012 3 5
C2H Ethynyl radical rC#C 1.217   1.229 0.012 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.556 0.012 3 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.236 0.012 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.099 0.013 1 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.483 0.013 1 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.097 0.013 3 9
C5H8 Cyclobutane, methylene- rCC 1.524   1.537 0.013 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.527 0.013 1 4
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.093 0.014 1 9
CH2CHCH2CH3 1-Butene rCC 1.536   1.550 0.014 1 2
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.369 0.014 3 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.343 0.014 1 7
C3H7N Cyclopropylamine rCH 1.080   1.094 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.490 0.015 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.478 0.015 2 3
C6H6 Fulvene rCC 1.470 ±0.004 1.486 0.016 1 3
C4H6O Cyclobutanone rCC 1.556   1.572 0.016 3 5
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.582 0.017 3 4
MgH magnesium monohydride rMgH 1.730   1.747 0.017 1 2
C4H6O Cyclobutanone rCC 1.527   1.545 0.018 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.523 0.018 1 2
B2H6 Diborane rBH 1.320   1.338 0.018 1 3
BeH beryllium monohydride rBeH 1.343   1.361 0.018 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.674 0.019 1 2
C10H8 naphthalene rC:C 1.410   1.429 0.019 2 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.537 0.019 3 7
C5H5N Pyridine rC:C 1.390   1.409 0.019 3 5
CH3CH2O Ethoxy radical rCH 1.088   1.107 0.019 2 7
H2O Water rOH 0.958 ±0.000 0.977 0.019 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.356 0.019 1 2
C2H2 Acetylene rC#C 1.203   1.222 0.020 1 2
MgOH magnesium hydroxide rOH 0.940   0.960 0.020 1 3
HClO4 perchloric acid rOH 0.980   1.000 0.020 3 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.358 0.021 3 5
C4H6 Cyclobutene rCC 1.517   1.538 0.021 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.549 0.021 1 3
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
ClCN chlorocyanogen rC#N 1.161   1.182 0.022 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.948 0.022 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.538 0.022 10 13
C6H5OCH3 Anisole rCO 1.433   1.455 0.022 7 8
C2H Ethynyl radical rCH 1.047   1.069 0.022 1 3
C3H4O Cyclopropanone rCC 1.575   1.598 0.023 3 4
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.112 0.024 2 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.514 0.024 8 14
HO2 Hydroperoxy radical rOH 0.971   0.995 0.024 1 3
CH3COCl Acetyl Chloride rC=O 1.187   1.212 0.025 1 3
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.499 0.026 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.577 0.026 3 6
SiH+ silicon monohydride cation rSiH 1.504   1.531 0.027 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.193 0.027 2 3
CN Cyano radical rC#N 1.172   1.199 0.027 1 2
CCl2O Phosgene rC=O 1.177   1.204 0.027 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.636 0.027 1 2
SiH Silylidyne rSiH 1.520   1.547 0.027 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.902 0.027 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.525 0.028 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.540 0.029 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.357 0.029 2 6
HOBr Hypobromous acid rOH 0.961   0.991 0.030 1 2
OCSe Carbonyl selenide rC=O 1.159   1.189 0.030 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.249 0.030 1 4
CH Methylidyne rCH 1.120   1.150 0.030 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.462 0.030 4 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.388 0.031 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.949 0.031 1 2
C5H8O Cyclopentanone rCC 1.504   1.535 0.031 2 3
NH Imidogen rNH 1.036   1.068 0.032 1 2
C3H6 Cyclopropane rCC 1.501   1.533 0.032 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.949 0.032 1 2
BH Boron monohydride rBH 1.232   1.265 0.032 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.567 0.032 1 2
DO Hydroxyl-d rDO 0.970   1.002 0.032 1 2
OH Hydroxyl radical rOH 0.970   1.002 0.032 1 2
C3O2 Carbon suboxide rC=C 1.251   1.283 0.032 1 2
HS+ sulfur monohydride cation rSH 1.374   1.407 0.033 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.725 0.033 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.250 0.033 2 5
C3H3NO Oxazole rCO 1.370 ±0.002 1.402 0.033 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.742 0.033 1 3
C5H8 Spiropentane rCC 1.470   1.503 0.033 1 2
BN boron nitride rB=N 1.325   1.358 0.033 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.542 0.033 2 3
P2H4 H2PPH2 rPH 1.417   1.451 0.034 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.491 0.034 2 5
P2H4 H2PPH2 rPH 1.414   1.448 0.034 1 4
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.964 0.034 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.211 0.034 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.519 0.035 4 11
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.150 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.035 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.227 0.035 2 4
CuH Copper monohydride rCuH 1.463   1.498 0.036 1 2
N2 Nitrogen diatomic rN#N 1.098   1.133 0.036 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.094 0.036 12 13
CH2NN diazomethane rN=N 1.139   1.175 0.036 2 3
CH2CO Ketene rC=O 1.162   1.198 0.036 2 3
N3 azide radical rNN 1.181   1.217 0.036 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.511 0.036 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.600 0.036 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.452 0.037 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.452 0.037 1 2
C2 Carbon diatomic rC=C 1.243   1.280 0.038 1 2
H2Se Hydrogen selenide rSeH 1.460   1.498 0.038 1 2
CH3OCHO methyl formate rCO 1.334   1.372 0.038 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.166 0.038 1 2
C6H5OH phenol rCO 1.364   1.402 0.038 1 7
Cu2 Copper dimer rCuCu 2.220   2.259 0.040 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.388 0.040 1 2
BeO beryllium oxide rBe=O 1.331   1.371 0.040 1 2
CH3OCHO methyl formate rCO 1.437   1.477 0.040 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.315 0.040 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.315 0.040 1 2
NO+ nitric oxide cation rN=O 1.066   1.106 0.040 1 2
OH- hydroxide anion rOH 0.964   1.004 0.040 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.452 0.041 1 2
GeH germylidene rGeH 1.588   1.630 0.042 1 2
HNCO Isocyanic acid rC=O 1.164   1.207 0.043 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.459 0.043 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.359 0.045 1 2
BF3 Borane, trifluoro- rBF 1.307   1.352 0.045 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.199 0.045 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.791 0.046 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.351 0.046 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.188 0.046 1 3
LiO lithium oxide rLiO 1.688   1.735 0.047 1 2
BeS beryllium sulfide rBe=S 1.742   1.789 0.047 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.417 0.047 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.398 0.048 1 4
CH3ONO Methyl nitrite rCO 1.437   1.485 0.048 1 2
Li2 Lithium diatomic rLiLi 2.673   2.721 0.048 1 2
PH phosphorus monohydride rPH 1.422   1.471 0.049 1 2
HS Mercapto radical rSH 1.341   1.390 0.049 1 2
C4H10O Ethoxy ethane rCO 1.411   1.460 0.049 1 2
DS Mercapto-d rSD 1.341   1.390 0.049 1 2
AlH aluminum monohydride rAlH 1.648   1.697 0.050 1 2
C3O2 Carbon suboxide rC=O 1.146   1.196 0.050 2 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.230 0.050 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.366 0.050 1 3
O2+ diatomic oxygen cation rOO 1.116   1.167 0.050 1 2
CH3ONO Methyl nitrite rNO 1.398   1.449 0.051 2 6
C4H10O Propane, 2-methoxy- rCO 1.422   1.473 0.051 5 14
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.558 0.051 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.254 0.052 2 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.460 0.053 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.467 0.053 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.398 0.053 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.235 0.053 6 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.345 0.053 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.719 0.054 1 2
BS boron sulfide rBS 1.609   1.663 0.054 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.564 0.054 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.448 0.055 1 2
H2CS Thioformaldehyde rC=S 1.611   1.667 0.056 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.192 0.057 1 2
HS- mercapto anion rSH 1.343   1.400 0.057 1 2
MgS magnesium sulfide rMgS 2.143   2.200 0.058 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.411 0.058 5 10
CH2O2 Dioxirane rOO 1.516 ±0.003 1.574 0.058 4 5
C3H8O2 Methane, dimethoxy- rCO 1.382   1.441 0.059 1 4
HNO3 Nitric acid rNO 1.406   1.465 0.059 1 2
GeF Germanium monofluoride rFGe 1.745   1.806 0.061 1 2
O2 Oxygen diatomic rO=O 1.208   1.268 0.061 1 2
HO2 Hydroperoxy radical rOO 1.331   1.393 0.063 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.739 0.063 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.462 0.064 1 3
F2O Difluorine monoxide rFO 1.405   1.469 0.064 1 2
B2 Boron diatomic rBB 1.590   1.655 0.065 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.087 0.066 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.454 0.066 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.468 0.066 1 4
FO Oxygen monofluoride rFO 1.354   1.422 0.068 1 2
ClCN chlorocyanogen rCCl 1.629   1.697 0.068 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.537 0.070 1 2
AlO Aluminum monoxide rAlO 1.618   1.689 0.071 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.511 0.071 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.785 0.073 2 6
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.435 0.074 1 2
BeF Beryllium monofluoride rBeF 1.361   1.436 0.075 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.839 0.075 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.333 0.075 1 2
MgCl magnesium monochloride rMgCl 2.199   2.276 0.077 1 2
AlN Aluminum nitride rN#Al 1.786   1.863 0.077 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.320 0.078 1 2
BeCl beryllium monochloride rBeCl 1.797   1.875 0.078 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.346 0.079 1 2
NF nitrogen fluoride rNF 1.317   1.398 0.081 1 2
CF Fluoromethylidyne rCF 1.276   1.359 0.083 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.804 0.084 2 5
AlC Aluminum carbide rC=Al 1.955   2.039 0.084 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.738 0.084 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.888 0.084 8 9
SiF4 Silicon tetrafluoride rSiF 1.554   1.640 0.086 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.011 0.086 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.028 0.086 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.012 0.088 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.741 0.090 1 2
As2 Arsenic diatomic rAs#As 2.103   2.193 0.090 1 2
CCl2O Phosgene rCCl 1.737   1.828 0.091 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.828 0.092 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.839 0.092 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 2.028 0.094 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.706 0.095 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.025 0.096 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.901 0.097 5 8
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.175 0.097 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.860 0.098 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.269 0.099 1 2
IF Iodine monofluoride rFI 1.910   2.008 0.099 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.272 0.100 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.691 0.101 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.563 0.101 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.153 0.101 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.893 0.103 1 3
SiH3F monofluorosilane rSiF 1.595   1.698 0.103 1 2
P2 Phosphorus diatomic rP#P 1.893   1.997 0.104 1 2
Si2 Silicon diatomic rSiSi 2.246   2.353 0.107 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.716 0.109 1 2
PO Phosphorus monoxide rP=O 1.476   1.585 0.109 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.908 0.110 1 4
AlS Aluminum sulfide rAlS 2.029   2.140 0.111 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.619 0.117 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.895 0.118 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.839 0.119 1 2
HOBr Hypobromous acid rBrO 1.834   1.954 0.120 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.096 0.120 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.790 0.123 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.549 0.125 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.702 0.125 1 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.891 0.132 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.154 0.134 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.168 0.135 1 4
PO2 Phosphorus dioxide rP=O 1.467   1.603 0.136 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.189 0.139 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.950 0.140 1 3
PO- phosphorus monoxide anion rOP 1.540   1.682 0.142 1 2
PF phosphorus monofluoride rFP 1.593   1.735 0.142 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.916 0.142 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.646 0.145 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.589 0.146 1 2
HOCl hypochlorous acid rClO 1.691   1.838 0.147 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.114 0.147 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.682 0.148 1 2
CCl2 dichloromethylene rCCl 1.711   1.861 0.149 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.280 0.150 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.314 0.151 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.155 0.152 1 2
PS phosphorus sulfide rP=S 1.900   2.055 0.155 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.569 0.157 1 2
SiC silicon monocarbide rCSi 1.722   1.879 0.157 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.220 0.159 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.982 0.161 1 2
CCl carbon monochloride rCCl 1.649   1.811 0.162 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.884 0.163 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.332 0.166 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.880 0.166 1 3
BrO Bromine monoxide rOBr 1.718   1.886 0.168 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.815 0.169 1 2
SSO Disulfur monoxide rS=O 1.456   1.628 0.172 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.998 0.173 1 2
As4 Arsenic tetramer rAsAs 2.435   2.623 0.188 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.800 0.190 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.786 0.190 1 3
CaC Calcium monocarbide rC#Ca 2.302   2.493 0.192 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.513 0.192 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.738 0.193 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.884 0.195 1 2
I2 Iodine diatomic rII 2.665   2.863 0.197 1 2
S2 Sulfur diatomic rS=S 1.889   2.091 0.202 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.677 0.208 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.794 0.209 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.643 0.212 1 2
PCl phosphorus chloride rPCl 2.018   2.233 0.216 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.342 0.218 1 5
CaCl calcium monochloride rClCa 2.437   2.660 0.223 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.360 0.224 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.937 0.224 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.767 0.228 1 5
Br2 Bromine diatomic rBrBr 2.281   2.510 0.229 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.249 0.229 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.224 0.237 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.251 0.238 1 2
SSO Disulfur monoxide rS=S 1.884   2.125 0.241 2 3
SCl sulfur monochloride rSCl 1.975   2.217 0.242 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.303 0.244 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.860 0.266 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.158 0.266 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.708 0.294 1 2
CaO Calcium monoxide rOCa 1.822   2.116 0.294 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.903 0.300 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.702 0.302 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.719 0.315 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.990 0.349 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.949 0.351 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.416 0.376 1 3
496 molecules.