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 mPW1PW91/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.028 -0.192 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.688 -0.057 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.527 -0.049 11 15
CuH Copper monohydride rHCu 1.463   1.418 -0.044 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.204 -0.042 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.432 -0.040 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.526 -0.034 3 5
C2H2O2 Ethanedial rCH 1.132   1.099 -0.033 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.505 -0.026 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.510 -0.026 1 5
C2H2O2 Ethanedial rCC 1.526   1.500 -0.026 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.480 -0.025 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.488 -0.025 1 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.536 -0.025 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.522 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.450 -0.021 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.755 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
C5H9N Pentanenitrile rCC 1.478   1.458 -0.020 4 6
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.357 -0.020 5 7
CH3COCl Acetyl Chloride rCC 1.506   1.487 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
C9H8 Indene rCC 1.415 ±0.170 1.398 -0.017 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.536 -0.015 9 12
CH3COCl Acetyl Chloride rCH 1.105   1.090 -0.015 2 5
C6H5OCH3 Anisole rCO 1.399   1.384 -0.015 1 7
C3H6O Propylene oxide rCC 1.513   1.498 -0.015 2 6
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.431 -0.014 7 8
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
C4H4N2 Succinonitrile rCC 1.561   1.548 -0.013 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.500 -0.013 9 10
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.356 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
LiOH lithium hydroxide rOH 0.969   0.957 -0.012 1 3
CH3ONO Methyl nitrite rCH 1.102   1.091 -0.011 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.503 -0.011 3 9
CH3OCHO methyl formate rCH 1.101   1.090 -0.011 3 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.007 -0.011 2 6
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.422 -0.010 8 10
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.009 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.971 -0.009 6 8
C4H4N2 Succinonitrile rCC 1.465   1.456 -0.009 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.418 -0.008 1 2
CH2NN diazomethane rC=N 1.300   1.292 -0.008 1 2
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
CH3CH2CHO Propanal rCC 1.509   1.501 -0.008 2 3
C5H8 Cyclopentene rCC 1.518   1.510 -0.008 2 4
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.505 -0.007 2 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.007 1 2
C4H10O Methyl propyl ether rCH 1.107   1.101 -0.006 10 11
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.502 -0.006 2 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.464 -0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.089 -0.006 5 8
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.081 -0.006 11 12
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
C4H4N2 1,3-Diazine rCH 1.087   1.082 -0.005 1 7
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
C5H5N Pyridine rC:C 1.400   1.395 -0.005 2 5
C6H8 1,3-Cyclohexadiene rCH 1.090   1.086 -0.004 1 7
CH3CH(NH2)COOH Alanine rCC 1.544   1.540 -0.004 3 4
C3H4O Cyclopropanone rCC 1.575   1.571 -0.004 3 4
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
CH3ONO Methyl nitrite rCH 1.090   1.086 -0.004 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.093 -0.004 5 6
MgOH magnesium hydroxide rMgO 1.767   1.763 -0.004 1 2
C4H10O Ethoxy ethane rCC 1.517   1.513 -0.004 2 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.104 -0.004 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.527 -0.003 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
C7H16 heptane rCC 1.534   1.531 -0.003 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.472 -0.003 3 4
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.093 -0.002 1 4
LiOH lithium hydroxide rLiO 1.582   1.579 -0.002 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.464 -0.002 2 3
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
C6H5OH phenol rC:C 1.398   1.396 -0.002 1 2
C4H10O Methyl propyl ether rCC 1.530   1.528 -0.002 5 13
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
C4H4N2 1,3-Diazine rC:N 1.350   1.348 -0.002 3 5
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
C2H Ethynyl radical rC#C 1.217   1.215 -0.001 1 2
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C5H8 Ethenylcyclopropane rCC 1.475   1.474 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C4H10O Methyl propyl ether rCH 1.099   1.098 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
CH3CH2SH ethanethiol rCH 1.095   1.094 -0.001 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
CH3OCHO methyl formate rCH 1.086   1.086 -0.000 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.088 -0.000 5 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.470 -0.000 1 5
D2 Deuterium diatomic rDD 0.742   0.741 -0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.090 -0.000 2 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.518 -0.000 3 7
H2 Hydrogen diatomic rHH 0.741   0.741 -0.000 1 2
HD Deuterium hydride rDH 0.741   0.741 -0.000 1 2
CH3CH2CHO Propanal rCC 1.523   1.523 -0.000 1 2
C4H6 Cyclobutene rCH 1.094   1.094 0.000 3 7
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.514 0.000 1 4
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C4H10O Ethoxy ethane rCH 1.100   1.101 0.001 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
C5H8 Cyclobutane, methylene- rCC 1.524   1.525 0.001 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.085 0.001 2 6
CH3CH2SH ethanethiol rCH 1.092   1.093 0.001 1 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.096 0.001 1 2
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.093 0.001 1 3
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.475 0.002 1 3
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
C4H10O Methyl propyl ether rCH 1.094   1.096 0.002 13 14
C6H5OH phenol rCH 1.084   1.086 0.002 2 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
C4H10O Methyl propyl ether rCC 1.516   1.518 0.002 10 13
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.065 0.002 4 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.089 0.002 2 7
C4H6O Cyclobutanone rCC 1.556   1.558 0.002 3 5
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
C4H6O Cyclobutanone rCC 1.527   1.530 0.003 2 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.500 0.003 1 2
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
C6H12 Cyclohexane rCH 1.093   1.096 0.003 1 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.003 1 3
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.333 0.004 1 7
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.696 0.004 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.509 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.569 0.004 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.467 0.004 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
C5H5N Pyridine rC:C 1.390   1.395 0.005 3 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.480 0.005 1 2
NH2CONH2 Urea rNH 0.998   1.003 0.005 4 8
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.005 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
C4H6 Cyclobutene rCC 1.517   1.523 0.006 1 3
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.343 0.006 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.007 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.716 0.007 1 3
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.542 0.007 1 2
C6H5OCH3 Anisole rCO 1.433   1.440 0.007 7 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.344 0.007 3 5
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.523 0.007 10 13
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.094 0.007 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.225 0.008 2 5
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.488 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.537 0.009 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.499 0.009 8 14
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
ClCN chlorocyanogen rC#N 1.161   1.171 0.010 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.090 0.010 1 9
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.337 0.011 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.011 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
HClO4 perchloric acid rHO 0.980   0.992 0.012 3 6
CN Cyano radical rC#N 1.172   1.183 0.012 1 2
H2Se Hydrogen selenide rHSe 1.460   1.472 0.012 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.514 0.012 1 2
C4H10O Methyl propyl ether rCH 1.086   1.098 0.012 1 4
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
MgOH magnesium hydroxide rOH 0.940   0.953 0.013 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.065 0.013 1 2
As2 Arsenic diatomic rAs#As 2.103   2.116 0.014 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.565 0.014 3 6
AsH3 Arsine rHAs 1.511 ±0.000 1.525 0.014 1 2
BN boron nitride rB=N 1.325   1.340 0.015 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.202 0.015 1 3
HO2 Hydroperoxy radical rOH 0.971   0.986 0.015 1 3
C5H8 Spiropentane rCC 1.470   1.485 0.015 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.448 0.016 4 6
C4H6 Methylenecyclopropane rCC 1.457   1.473 0.016 2 5
N2 Nitrogen diatomic rN#N 1.098   1.114 0.017 1 2
CCl2O Phosgene rC=O 1.177   1.194 0.017 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.526 0.017 2 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.282 0.017 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.237 0.018 1 4
C2H Ethynyl radical rCH 1.047   1.064 0.018 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.346 0.018 2 6
OCSe Carbonyl selenide rC=O 1.159   1.177 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.184 0.018 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.018 1 2
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
NH Imidogen rNH 1.036   1.055 0.018 1 2
SiH3Cl chlorosilane rSiH 1.475   1.493 0.019 1 3
BeH beryllium monohydride rBeH 1.343   1.361 0.019 1 2
CH2NN diazomethane rN=N 1.139   1.158 0.019 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.196 0.019 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.134 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
BO boron monoxide rB=O 1.205   1.224 0.019 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.499 0.020 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
BeO beryllium oxide rBe=O 1.331   1.351 0.020 1 2
C6H5OH phenol rCO 1.364   1.385 0.021 1 7
SiHCl3 Trichlorosilane rSiH 1.464   1.485 0.021 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.505 0.021 4 11
OH Hydroxyl radical rOH 0.970   0.991 0.021 1 2
SiH3F monofluorosilane rSiH 1.476   1.497 0.021 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.436 0.021 3 4
MgO magnesium oxide rMgO 1.749   1.770 0.021 1 2
HOBr Hypobromous acid rOH 0.961   0.982 0.021 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.175 0.022 1 2
O2+ diatomic oxygen cation rOO 1.116   1.138 0.022 1 2
GeH germylidene rHGe 1.588   1.610 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.264 0.022 1 2
C4H10O Methyl propyl ether rCO 1.413   1.436 0.023 1 9
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.165 0.023 1 3
HS+ sulfur monohydride cation rHS 1.374   1.398 0.024 1 2
CH3OCHO methyl formate rCO 1.334   1.358 0.024 2 3
BH Boron monohydride rBH 1.232   1.257 0.024 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.153 0.025 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.436 0.025 1 2
CH3OCHO methyl formate rCO 1.437   1.463 0.026 1 2
CH2CO Ketene rC=O 1.162   1.188 0.026 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.943 0.026 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.968 0.026 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.228 0.026 2 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.396 0.026 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.943 0.027 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.377 0.027 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.207 0.027 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.443 0.027 1 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.220 0.028 2 4
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.958 0.028 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.028 1 2
CH3ONO Methyl nitrite rCO 1.437   1.466 0.029 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.211 0.029 6 7
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.377 0.029 1 2
P2H4 H2PPH2 rPH 1.414   1.444 0.030 1 4
LiO lithium oxide rLiO 1.688   1.718 0.030 1 2
HNO3 Nitric acid rNO 1.406   1.436 0.030 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.707 0.030 1 2
P2H4 H2PPH2 rPH 1.417   1.448 0.031 1 3
BeS beryllium sulfide rBe=S 1.742   1.772 0.031 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.336 0.031 2 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.376 0.031 1 2
HNCO Isocyanic acid rC=O 1.164   1.195 0.032 3 4
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
C4H10O Ethoxy ethane rCO 1.411   1.443 0.032 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.685 0.033 1 2
CH3ONO Methyl nitrite rNO 1.398   1.431 0.033 2 6
O2 Oxygen diatomic rO=O 1.208   1.241 0.034 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.541 0.034 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.205 0.034 1 2
C3H3NO Oxazole rCO 1.357   1.392 0.035 1 5
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.327 0.035 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.502 0.035 1 2
C4H10O Methyl propyl ether rCO 1.408   1.444 0.036 9 10
C4H10O Propane, 2-methoxy- rCO 1.422   1.458 0.036 5 14
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.567 0.037 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.353 0.037 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.913 0.038 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.962 0.038 1 3
OH- hydroxide anion rOH 0.964   1.002 0.038 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.436 0.038 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.313 0.038 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.313 0.038 1 2
BF3 Borane, trifluoro- rBF 1.307   1.346 0.039 1 2
HS Mercapto radical rSH 1.341   1.380 0.039 1 2
C3O2 Carbon suboxide rC=O 1.146   1.185 0.039 2 4
CH3NO3 Methyl nitrate rNO 1.402   1.442 0.040 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.636 0.041 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.966 0.041 1 4
BS boron sulfide rBS 1.609   1.651 0.042 1 2
F2 Fluorine diatomic rFF 1.412   1.455 0.043 1 2
B2 Boron diatomic rBB 1.590   1.633 0.043 1 2
H2CS Thioformaldehyde rC=S 1.611   1.654 0.043 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.425 0.043 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.789 0.044 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.398 0.045 5 10
NaLi lithium sodium rLiNa 2.889   2.934 0.045 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.434 0.047 1 4
HO2 Hydroperoxy radical rOO 1.331   1.378 0.047 1 2
BeF Beryllium monofluoride rBeF 1.361   1.409 0.048 1 2
SiC silicon monocarbide rC-Si 1.722   1.770 0.048 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.554 0.050 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.411 0.050 1 2
SiH Silylidyne rSiH 1.520   1.571 0.051 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.568 0.053 4 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.987 0.053 1 2
BeCl beryllium monochloride rBeCl 1.797   1.852 0.055 1 2
PN Phosphorus mononitride rP#N 1.491   1.546 0.055 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.792 0.056 1 2
CS carbon monosulfide rC#S 1.535   1.591 0.057 1 2
F2O Difluorine monoxide rFO 1.405   1.462 0.057 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.324 0.057 1 2
NF nitrogen fluoride rNF 1.317   1.375 0.058 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.770 0.058 2 6
AlH aluminum monohydride rAlH 1.648   1.707 0.059 1 2
FO Oxygen monofluoride rFO 1.354   1.413 0.059 1 2
MgS magnesium sulfide rMgS 2.143   2.202 0.060 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.824 0.061 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.501 0.061 1 2
ClCN chlorocyanogen rCCl 1.629   1.691 0.062 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.729 0.063 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.870 0.066 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.786 0.066 2 5
CCl2O Phosgene rCCl 1.737   1.806 0.070 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.727 0.072 1 2
AlC Aluminum carbide rC=Al 1.955   2.028 0.073 1 2
AlO Aluminum monoxide rAlO 1.618   1.693 0.075 1 2
P2 Phosphorus diatomic rP#P 1.893   1.969 0.076 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.685 0.078 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.588 0.078 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.099 0.079 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.883 0.079 5 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.871 0.081 1 3
AlN Aluminum nitride rN#Al 1.786   1.871 0.084 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.832 0.085 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.847 0.085 1 3
AlS Aluminum sulfide rAlS 2.029   2.115 0.086 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.699 0.087 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.164 0.087 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.807 0.087 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.885 0.087 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.847 0.088 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.255 0.089 1 2
HOBr Hypobromous acid rBrO 1.834   1.923 0.089 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.867 0.090 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.588 0.091 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.647 0.093 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.024 0.094 1 2
Li2 Lithium diatomic rLiLi 2.673   2.768 0.095 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.906 0.096 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.877 0.103 1 3
SiH3F monofluorosilane rSiF 1.595   1.701 0.106 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.684 0.107 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.698 0.108 1 2
As4 Arsenic tetramer rAsAs 2.435   2.544 0.109 1 2
SiF silicon monofluoride rSiF 1.604   1.714 0.109 1 2
PO Phosphorus monoxide rP=O 1.476   1.586 0.110 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.086 0.110 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.276 0.112 1 2
PS phosphorus sulfide rP=S 1.900   2.015 0.115 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.843 0.122 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.546 0.122 1 2
CCl2 dichloromethylene rCCl 1.711   1.835 0.124 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.753 0.124 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.773 0.127 1 2
HOCl hypochlorous acid rClO 1.691   1.818 0.127 1 3
SF Monosulfur monofluoride rSF 1.599   1.728 0.129 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.150 0.130 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.164 0.131 1 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.956 0.131 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.666 0.132 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.183 0.133 1 2
PO- phosphorus monoxide anion rOP 1.540   1.673 0.133 1 2
CCl carbon monochloride rCCl 1.649   1.786 0.137 1 2
BrO Bromine monoxide rOBr 1.718   1.854 0.137 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.105 0.138 1 2
SO Sulfur monoxide rS=O 1.481   1.624 0.143 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.587 0.144 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.275 0.145 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.647 0.147 1 2
S2 Sulfur diatomic rS=S 1.889   2.039 0.150 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.747 0.151 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.747 0.151 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.567 0.154 1 2
Br2 Bromine diatomic rBrBr 2.281   2.438 0.157 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.871 0.158 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.848 0.159 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.166 0.163 1 2
SSO Disulfur monoxide rS=O 1.456   1.621 0.165 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.306 0.170 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.755 0.170 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.720 0.175 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.197 0.177 1 2
SSO Disulfur monoxide rS=S 1.884   2.061 0.177 2 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.305 0.181 1 5
SCl sulfur monochloride rSCl 1.975   2.163 0.188 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.177 0.190 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.731 0.192 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.634 0.203 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.096 0.205 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.830 0.227 1 3
CaCl calcium monochloride rClCa 2.437   2.677 0.240 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.674 0.260 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.867 0.269 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.669 0.269 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.684 0.280 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.921 0.280 1 3
C3H3NO Oxazole rCH 1.075   1.408 0.333 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.388 0.348 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.436 0.349 1 2
456 molecules.