National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 BLYP/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.024 -0.196 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.689 -0.056 1 2
CuH Copper monohydride rHCu 1.463   1.425 -0.037 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.093 -0.037 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.217 -0.029 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.548 -0.028 11 15
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.444 -0.028 6 8
C2H2O2 Ethanedial rCH 1.132   1.112 -0.020 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.095 -0.017 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.517 -0.014 1 2
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.548 -0.012 3 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.104 -0.011 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.767 -0.009 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.498 -0.008 1 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.097 -0.007 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.102 -0.007 2 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.530 -0.006 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.540 -0.006 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.105 -0.006 3 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.439 -0.006 7 8
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.508 -0.006 1 8
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.100 -0.005 2 5
C5H9N Pentanenitrile rCC 1.478   1.473 -0.005 4 6
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.557 -0.004 1 5
C9H8 Indene rCC 1.415 ±0.170 1.413 -0.002 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.089 -0.001 1 4
CH3CH2CHO Propanal rCH 1.103   1.102 -0.001 1 6
C4H5N (E)-2-Butenenitrile rCC 1.432   1.431 -0.001 8 10
CH3COCl Acetyl Chloride rCC 1.506   1.505 -0.001 1 2
C8H8 cubane rCH 1.097   1.097 -0.000 1 9
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.377 -0.000 5 7
CH3ONO Methyl nitrite rCH 1.102   1.102 -0.000 1 4
CH3OCHO methyl formate rCH 1.101   1.102 0.001 3 8
LiOH lithium hydroxide rLiO 1.582   1.584 0.002 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
C3H6O Propylene oxide rCC 1.513   1.516 0.003 2 6
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.090 0.003 11 12
CH3CH2CHO Propanal rCH 1.115   1.119 0.004 3 10
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
LiOH lithium hydroxide rOH 0.969   0.973 0.004 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.475 0.004 1 2
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 4
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
C6H8 1,3-Cyclohexadiene rCH 1.100   1.104 0.004 5 11
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH3NO3 Methyl nitrate rCH 1.095   1.100 0.005 5 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.095 0.005 1 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.095 0.005 1 7
C4H4N2 1,3-Diazine rCH 1.087   1.092 0.005 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.102 0.005 5 6
CH2 Methylene rCH 1.085   1.090 0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.095 0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.085 0.005 3 4
CH3CH2CHO Propanal rCH 1.105   1.111 0.006 2 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.374 0.006 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.106 0.006 3 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.519 0.006 9 10
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.520 0.006 3 9
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
D2 Deuterium diatomic rDD 0.742   0.748 0.007 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.477 0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.748 0.007 1 2
HD Deuterium hydride rDH 0.741   0.748 0.007 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.321 0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.472 0.007 1 3
NaLi lithium sodium rLiNa 2.889   2.896 0.007 1 2
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.558 0.007 9 12
CH2CO Ketene rCH 1.083   1.090 0.007 1 4
C6H12 Cyclohexane rCH 1.101   1.109 0.007 1 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
CH3NC methyl isocyanide rCH 1.094   1.102 0.008 1 4
C4H10O Methyl propyl ether rCH 1.093   1.101 0.008 5 6
C2H2 Acetylene rCH 1.063   1.072 0.008 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.103 0.008 1 4
CH2NN diazomethane rC=N 1.300   1.309 0.009 1 2
C4H6 Cyclobutene rCH 1.083   1.092 0.009 1 5
CH3CCH propyne rCH 1.096   1.105 0.009 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.091 0.009 2 8
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
C2H5N Aziridine rCH 1.083   1.092 0.009 3 5
C3H8O2 1,3-Propanediol rOH 0.980   0.989 0.009 6 8
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.335 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.091 0.009 1 4
C4H8 cyclobutane rCH 1.093   1.103 0.010 1 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.072 0.010 4 5
CH3CH2SH ethanethiol rCH 1.095   1.105 0.010 1 4
NaH sodium hydride rNaH 1.887 ±0.000 1.896 0.010 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.355 0.010 2 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.118 0.010 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
B2H6 Diborane rBH 1.320   1.330 0.010 1 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.476 0.010 2 3
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.100 0.010 9 11
C4H10O Methyl propyl ether rCH 1.099   1.109 0.010 1 2
C5H8 Cyclopentene rCC 1.518   1.528 0.010 2 4
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
CH3CH2SH ethanethiol rCH 1.090   1.100 0.010 2 7
C5H5N Pyridine rC:C 1.400   1.410 0.010 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.109 0.010 2 6
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
C2H Ethynyl radical rC#C 1.217   1.227 0.010 1 2
CH3CH2SH ethanethiol rCH 1.092   1.102 0.010 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.103 0.011 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.109 0.011 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
C3H7SH 1-Propanethiol rCH 1.090   1.101 0.011 8 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.359 0.011 1 2
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
C4H10O Ethoxy ethane rCH 1.100   1.111 0.011 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.100 0.011 9 10
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.519 0.011 2 6
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
C3H4 cyclopropene rCH 1.088   1.099 0.011 1 6
CH3NO3 Methyl nitrate rCH 1.088   1.099 0.011 5 6
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.106 0.011 1 2
C3H8 Propane rCH 1.096   1.107 0.011 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.097 0.011 2 7
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
C4H10O Methyl propyl ether rCH 1.094   1.105 0.011 13 14
C3H7SH 1-Propanethiol rCC 1.529   1.540 0.011 7 10
C6H5OCH3 Anisole rCO 1.399   1.411 0.012 1 7
CH2NN diazomethane rHC 1.075   1.087 0.012 1 4
C4H10O Ethoxy ethane rCH 1.092   1.104 0.012 4 10
C4H4N2 Succinonitrile rCC 1.561   1.573 0.012 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.112 0.012 1 11
CH3Br methyl bromide rCH 1.082 ±0.001 1.094 0.012 1 3
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.487 0.012 1 2
C4H10O Ethoxy ethane rCH 1.090   1.102 0.012 4 12
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.524 0.012 2 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.438 0.012 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.104 0.012 3 9
C4H10O Methyl propyl ether rCH 1.091   1.104 0.013 5 8
C6H12 Cyclohexane rCH 1.093   1.106 0.013 1 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.483 0.013 1 5
C3H7SH 1-Propanethiol rCH 1.092   1.105 0.013 5 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.104 0.013 2 6
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
C6H5OH phenol rC:C 1.398   1.411 0.013 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.099 0.014 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
MgOH magnesium hydroxide rMgO 1.767   1.781 0.014 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.544 0.014 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.490 0.014 5 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.578 0.014 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.093 0.014 3 9
C4H10O Ethoxy ethane rCC 1.517   1.532 0.015 2 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.490 0.015 3 4
Si2 Silicon diatomic rSiSi 2.246   2.261 0.015 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.015 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.478 0.015 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.102 0.016 3 5
CH3CH2OH Ethanol rCH 1.088   1.104 0.016 1 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.371 0.016 3 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.107 0.016 1 3
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
NH2CONH2 Urea rNH 0.998   1.015 0.017 4 8
C4H4N2 1,3-Diazine rC:N 1.350   1.367 0.017 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.105 0.018 1 2
C2H2 Acetylene rC#C 1.203   1.220 0.018 1 2
C7H16 heptane rCC 1.534   1.552 0.018 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.102 0.018 3 9
C4H10O Methyl propyl ether rCC 1.530   1.548 0.018 5 13
BeH beryllium monohydride rBeH 1.343   1.361 0.019 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.243 0.019 1 2
CH3CH2CHO Propanal rCC 1.523   1.542 0.019 1 2
C5H5N Pyridine rC:C 1.390   1.409 0.019 3 5
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.533 0.019 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.118 0.020 3 5
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.099 0.020 1 9
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.501 0.021 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.557 0.021 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.539 0.021 3 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.545 0.021 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.491 0.021 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.565 0.021 3 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.523 0.021 1 2
C4H10O Methyl propyl ether rCC 1.516   1.537 0.021 10 13
CH3CH2CH2CH3 Butane rCC 1.531   1.552 0.021 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.359 0.021 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.527 0.022 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.351 0.022 1 7
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.360 0.023 3 5
C4H10O Methyl propyl ether rCH 1.086   1.109 0.023 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.116 0.023 1 3
C3H7N Cyclopropylamine rCH 1.080   1.103 0.023 1 2
C3H4O Cyclopropanone rCC 1.575   1.598 0.023 3 4
C4H6 Cyclobutene rCC 1.517   1.540 0.023 1 3
CH3CH2OH Ethanol rCH 1.086   1.110 0.024 2 8
C4H6O Cyclobutanone rCC 1.556   1.580 0.024 3 5
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.498 0.025 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.076 0.025 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.541 0.025 10 13
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
C2H Ethynyl radical rCH 1.047   1.072 0.026 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.516 0.026 8 14
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.592 0.027 3 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.502 0.027 1 2
MgOH magnesium hydroxide rOH 0.940   0.968 0.028 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.556 0.028 1 3
ClCN chlorocyanogen rC#N 1.161   1.188 0.028 2 3
C4H6O Cyclobutanone rCC 1.527   1.555 0.028 2 3
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
CH3COCl Acetyl Chloride rC=O 1.187   1.215 0.028 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.737 0.028 1 3
CN Cyano radical rC#N 1.172   1.200 0.029 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.563 0.029 1 2
HClO4 perchloric acid rHO 0.980   1.009 0.029 3 6
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.722 0.030 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.509 0.030 1 2
SiH3Cl chlorosilane rSiH 1.475   1.505 0.030 1 3
CCl2O Phosgene rC=O 1.177   1.207 0.030 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.119 0.031 2 5
C3H6 Cyclopropane rCC 1.501   1.532 0.031 1 2
H2O Water rOH 0.958 ±0.000 0.989 0.031 1 2
C2 Carbon diatomic rC=C 1.243   1.274 0.032 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.529 0.032 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.490 0.033 2 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.199 0.033 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.204 0.033 1 2
SiH3F monofluorosilane rSiH 1.476   1.510 0.034 1 3
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.498 0.034 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.211 0.034 1 2
C5H8 Spiropentane rCC 1.470   1.504 0.034 1 2
H2Se Hydrogen selenide rHSe 1.460   1.494 0.034 1 2
N2 Nitrogen diatomic rN#N 1.098   1.132 0.035 1 2
HO2 Hydroperoxy radical rOH 0.971   1.006 0.035 1 3
BH Boron monohydride rBH 1.232   1.268 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.036 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.545 0.036 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.255 0.036 1 4
AsH3 Arsine rHAs 1.511 ±0.000 1.547 0.036 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.254 0.037 2 5
C4H4N2 1,3-Diazine rC:N 1.328   1.365 0.037 2 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.632 0.037 1 2
BN boron nitride rB=N 1.325   1.363 0.038 1 2
C6H5OCH3 Anisole rCO 1.433   1.471 0.038 7 8
C5H10 2-Pentene, (E)- rCC 1.484   1.522 0.038 4 11
CH2NN diazomethane rN=N 1.139   1.178 0.039 2 3
CH Methylidyne rCH 1.120   1.159 0.039 1 2
NH Imidogen rNH 1.036   1.076 0.039 1 2
OCSe Carbonyl selenide rC=O 1.159   1.198 0.039 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.590 0.039 3 6
MgO magnesium oxide rMgO 1.749   1.789 0.040 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.454 0.040 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.156 0.041 1 2
HOBr Hypobromous acid rOH 0.961   1.002 0.041 1 2
LiO lithium oxide rLiO 1.688   1.729 0.041 1 2
DO Hydroxyl-d rDO 0.970   1.011 0.041 1 2
OH Hydroxyl radical rOH 0.970   1.011 0.041 1 2
BeO beryllium oxide rBe=O 1.331   1.372 0.041 1 2
NO+ nitric oxide cation rN=O 1.066   1.107 0.042 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
CO Carbon monoxide rC#O 1.128 ±0.000 1.170 0.042 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.973 0.043 2 3
CH3ONO Methyl nitrite rN=O 1.182   1.226 0.044 6 7
CH2CO Ketene rC=O 1.162   1.206 0.044 2 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.309 0.045 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.697 0.045 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.237 0.045 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.962 0.045 1 2
C6H5OH phenol rCO 1.364   1.409 0.045 1 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.962 0.046 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.416 0.046 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.189 0.047 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.392 0.047 1 2
GeH germylidene rHGe 1.588   1.636 0.048 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.396 0.048 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.398 0.048 1 4
B2 Boron diatomic rBB 1.590   1.638 0.048 1 2
HS+ sulfur monohydride cation rHS 1.374   1.423 0.049 1 2
HNCO Isocyanic acid rC=O 1.164   1.213 0.049 3 4
C5H12O Butane, 1-methoxy- rCO 1.415   1.465 0.050 3 4
BeS beryllium sulfide rBe=S 1.742   1.792 0.050 1 2
P2H4 H2PPH2 rPH 1.414   1.465 0.051 1 4
CH3ONO Methyl nitrite rCO 1.437   1.488 0.051 1 2
P2H4 H2PPH2 rPH 1.417   1.469 0.052 1 3
C4H10O Methyl propyl ether rCO 1.413   1.465 0.052 1 9
MgH magnesium monohydride rMgH 1.730   1.782 0.052 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.232 0.052 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.827 0.053 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.358 0.053 2 4
C3H3NO Oxazole rCO 1.357   1.411 0.054 1 5
BeF Beryllium monofluoride rBeF 1.361   1.415 0.054 1 2
BF3 Borane, trifluoro- rBF 1.307   1.361 0.054 1 2
CH3OCHO methyl formate rCO 1.334   1.389 0.055 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.466 0.055 1 2
MgF Magnesium monofluoride rMgF 1.750   1.805 0.055 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.260 0.058 2 4
As2 Arsenic diatomic rAs#As 2.103   2.161 0.058 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.565 0.058 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.333 0.059 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.333 0.059 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.475 0.059 1 5
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.352 0.060 1 2
C3O2 Carbon suboxide rC=O 1.146   1.206 0.060 2 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.376 0.060 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.935 0.060 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.421 0.060 1 2
HS Mercapto radical rSH 1.341   1.401 0.060 1 2
CP Carbon monophosphide rC#P 1.562   1.623 0.060 1 2
DS Mercapto-d rSD 1.341   1.401 0.061 1 2
BS boron sulfide rBS 1.609   1.671 0.061 1 2
O2+ diatomic oxygen cation rOO 1.116   1.178 0.061 1 2
CH3OCHO methyl formate rCO 1.437   1.499 0.062 1 2
HO2 Hydroperoxy radical rOO 1.331   1.392 0.062 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.738 0.062 1 2
C4H10O Ethoxy ethane rCO 1.411   1.473 0.062 1 2
OH- hydroxide anion rOH 0.964   1.026 0.062 1 2
PH phosphorus monohydride rPH 1.422   1.487 0.065 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.463 0.065 1 3
Li2 Lithium diatomic rLiLi 2.673   2.739 0.066 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.220 0.066 1 2
BeCl beryllium monochloride rBeCl 1.797   1.864 0.066 1 2
C4H10O Methyl propyl ether rCO 1.408   1.475 0.067 9 10
SiH+ silicon monohydride cation rHSi 1.504   1.572 0.068 1 2
H2CS Thioformaldehyde rC=S 1.611   1.679 0.068 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.335 0.069 1 2
SiH Silylidyne rSiH 1.520   1.589 0.069 1 2
SiC silicon monocarbide rC-Si 1.722   1.792 0.070 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.817 0.072 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.494 0.072 5 14
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.425 0.072 5 10
SiN Silicon nitride rSiN 1.575   1.647 0.072 1 2
AlH aluminum monohydride rAlH 1.648   1.722 0.074 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.017 0.075 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.464 0.077 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.098 0.077 1 2
O2 Oxygen diatomic rO=O 1.208   1.286 0.079 1 2
PN Phosphorus mononitride rP#N 1.491   1.574 0.083 1 2
CS carbon monosulfide rC#S 1.535   1.619 0.084 1 2
F2 Fluorine diatomic rFF 1.412   1.497 0.085 1 2
MgS magnesium sulfide rMgS 2.143   2.228 0.086 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.010 0.086 1 3
AlN Aluminum nitride rN#Al 1.786   1.874 0.088 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.824 0.088 1 2
AlO Aluminum monoxide rAlO 1.618   1.706 0.088 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.586 0.089 1 2
CF Fluoromethylidyne rCF 1.276   1.366 0.090 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.620 0.090 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.016 0.091 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.757 0.091 1 2
AlC Aluminum carbide rC=Al 1.955   2.047 0.092 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.746 0.092 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.336 0.093 1 2
ClCN chlorocyanogen rCCl 1.629   1.723 0.094 1 2
NF nitrogen fluoride rNF 1.317   1.411 0.094 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.806 0.094 2 6
NS+ nitrogen sulfide cation rNS 1.440   1.536 0.096 1 2
FO Oxygen monofluoride rFO 1.354   1.452 0.098 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.614 0.104 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.039 0.105 1 2
F2O Difluorine monoxide rFO 1.405   1.511 0.106 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.623 0.107 4 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.912 0.108 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.828 0.108 2 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.873 0.110 1 3
P2 Phosphorus diatomic rP#P 1.893   2.006 0.113 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.580 0.113 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.726 0.114 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.833 0.114 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.670 0.116 1 2
AlS Aluminum sulfide rAlS 2.029   2.148 0.119 1 2
CCl2O Phosgene rCCl 1.737   1.859 0.122 2 3
MgCl magnesium monochloride rMgCl 2.199   2.322 0.123 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.732 0.125 1 2
SiH3F monofluorosilane rSiF 1.595   1.720 0.126 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.930 0.126 5 8
HNO3 Nitric acid rNO 1.406   1.533 0.127 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.205 0.128 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.059 0.129 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.951 0.130 1 2
SiF silicon monofluoride rSiF 1.604   1.737 0.132 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.723 0.133 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.308 0.136 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.928 0.138 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.898 0.139 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.717 0.140 1 5
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.904 0.142 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.118 0.142 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.889 0.142 1 3
PO Phosphorus monoxide rP=O 1.476   1.619 0.143 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.550 0.148 1 4
HOBr Hypobromous acid rBrO 1.834   1.985 0.151 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.319 0.153 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.320 0.156 1 2
PF phosphorus monofluoride rFP 1.593   1.749 0.156 1 2
CH3ONO Methyl nitrite rNO 1.398   1.555 0.157 2 6
PS phosphorus sulfide rP=S 1.900   2.058 0.158 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.959 0.161 1 4
As4 Arsenic tetramer rAsAs 2.435   2.598 0.163 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.973 0.163 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.589 0.165 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.700 0.166 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.201 0.168 1 4
PO2 Phosphorus dioxide rP=O 1.467   1.634 0.168 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.219 0.168 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.188 0.168 1 3
SF Monosulfur monofluoride rSF 1.599   1.768 0.168 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.946 0.169 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.836 0.169 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.302 0.172 1 2
PO- phosphorus monoxide anion rOP 1.540   1.713 0.173 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.802 0.174 1 2
BrO Bromine monoxide rOBr 1.718   1.892 0.175 1 2
CCl carbon monochloride rCCl 1.649   1.825 0.176 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.950 0.176 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.678 0.178 1 2
CCl2 dichloromethylene rCCl 1.711   1.890 0.179 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.623 0.180 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.147 0.180 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.827 0.181 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.011 0.186 1 2
SO Sulfur monoxide rS=O 1.481   1.668 0.187 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.190 0.188 1 2
HOCl hypochlorous acid rClO 1.691   1.879 0.188 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.785 0.189 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.602 0.190 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.258 0.197 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.923 0.202 1 2
S2 Sulfur diatomic rS=S 1.889   2.094 0.205 1 2
SSO Disulfur monoxide rS=O 1.456   1.662 0.206 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.803 0.207 1 3
PCl phosphorus chloride rPCl 2.018   2.232 0.215 1 2
Br2 Bromine diatomic rBrBr 2.281   2.497 0.216 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.771 0.226 1 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.658 0.227 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.364 0.228 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.817 0.232 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.921 0.232 1 2
SCl sulfur monochloride rSCl 1.975   2.213 0.238 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.366 0.242 1 5
PCl5 Phosphorus pentachloride rPCl 2.020   2.267 0.247 1 2
SSO Disulfur monoxide rS=S 1.884   2.132 0.248 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.236 0.248 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.788 0.249 1 5
CaCl calcium monochloride rClCa 2.437   2.707 0.270 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.166 0.274 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.718 0.304 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.715 0.315 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.728 0.324 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.931 0.328 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 2.056 0.343 1 4
C3H3NO Oxazole rCH 1.075   1.423 0.348 3 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.972 0.374 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.465 0.378 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.432 0.392 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 2.072 0.431 1 3
477 molecules.