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/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.597 -0.148 1 2
LiO lithium oxide rLiO 1.688   1.557 -0.131 1 2
CuH Copper monohydride rCuH 1.463   1.372 -0.091 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.704 -0.070 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.197 -0.049 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.877 -0.049 1 2
LiOH lithium hydroxide rLiO 1.582   1.537 -0.044 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.731 -0.044 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.429 -0.043 6 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.524 -0.040 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.091 -0.035 3 7
C5H10 2-Pentene, (E)- rCC 1.576   1.542 -0.034 11 15
GeF Germanium monofluoride rFGe 1.745   1.716 -0.030 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
MgOH magnesium hydroxide rMgO 1.767   1.742 -0.025 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
Si2 Silicon diatomic rSiSi 2.246   2.222 -0.024 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.509 -0.022 1 2
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.541 -0.019 3 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.527 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.096 -0.015 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.353 -0.015 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.522 -0.014 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.492 -0.014 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.501 -0.013 1 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
C6H5OCH3 Anisole rCO 1.399   1.387 -0.012 1 7
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.366 -0.011 5 7
C4H5N (E)-2-Butenenitrile rCC 1.432   1.421 -0.011 8 10
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.496 -0.010 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.552 -0.009 1 5
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.043 -0.008 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH3OCHO methyl formate rCH 1.101   1.094 -0.007 3 8
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.087 -0.005 2 7
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.082 -0.005 1 7
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.093 -0.004 5 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
C3H6O Propylene oxide rCC 1.513   1.509 -0.004 2 6
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.087 -0.004 3 9
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
C5H5N Pyridine rC:C 1.400   1.397 -0.003 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.072 -0.001 5 8
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
CH3NC methyl isocyanide rCH 1.094   1.094 -0.000 1 4
C3H4 cyclopropene rCH 1.072   1.072 -0.000 2 4
C2H5N Aziridine rCH 1.083   1.083 -0.000 3 5
C3H4 cyclopropene rCH 1.088   1.088 -0.000 1 6
C4H8 cyclobutane rCH 1.093   1.093 -0.000 1 5
C6H5OH phenol rC:C 1.398   1.398 0.000 1 2
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 0.000 9 12
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
MgO magnesium oxide rMgO 1.749   1.750 0.001 1 2
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
C2H2 Acetylene rC#C 1.203   1.204 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.515 0.001 3 9
MgF Magnesium monofluoride rMgF 1.750   1.751 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.514 0.001 9 10
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.102 0.002 3 8
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C6H5OH phenol rCH 1.084   1.086 0.002 2 9
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
C4H4N2 Succinonitrile rCC 1.561   1.563 0.002 1 2
C3H4O Methylketene rCH 1.083   1.085 0.002 2 5
C4H4N2 1,3-Diazine rC:N 1.350   1.352 0.002 3 5
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
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
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.512 0.004 2 6
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C6H12 Cyclohexane rCH 1.093   1.097 0.004 1 13
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.096 0.004 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.670 0.004 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.341 0.004 3 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.101 0.005 1 5
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
ClCN chlorocyanogen rC#N 1.161   1.165 0.005 2 3
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
C3H7SH 1-Propanethiol rCC 1.529   1.534 0.005 7 10
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3COCl Acetyl Chloride rC=O 1.187   1.192 0.005 1 3
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.095 0.006 4 10
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
C5H5N Pyridine rC:C 1.390   1.396 0.006 3 5
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.092 0.006 1 5
C5H8 Cyclopentene rCC 1.518   1.524 0.006 2 4
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.477 0.007 1 5
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.085 0.007 3 8
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.336 0.007 1 7
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.008 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.094 0.008 3 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.744 0.008 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.353 0.008 1 2
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
CH3NH2 methyl amine rCN 1.471 ±0.003 1.479 0.008 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.522 0.008 1 4
CCl2O Phosgene rC=O 1.177   1.185 0.008 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.483 0.008 3 4
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
LiOH lithium hydroxide rOH 0.969   0.978 0.009 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.379 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.096 0.009 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.038 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.094 0.009 1 5
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CH3CH2O Ethoxy radical rCH 1.086   1.095 0.009 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
CN Cyano radical rC#N 1.172   1.182 0.010 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.436 0.010 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.360 0.010 1 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.337 0.010 1 2
C7H16 heptane rCC 1.534   1.544 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.090 0.011 1 9
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.521 0.011 2 3
C3H4O Methylketene rCH 1.083   1.094 0.011 3 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
C3H4O Cyclopropanone rCC 1.575   1.587 0.012 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.530 0.012 3 7
C4H10O Ethoxy ethane rCC 1.517   1.529 0.012 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.477 0.013 1 2
NH2CONH2 Urea rNH 0.998   1.011 0.013 4 8
C3H8O2 1,3-Propanediol rOH 0.980   0.993 0.013 6 8
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.543 0.013 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.559 0.015 3 4
N2 Nitrogen diatomic rN#N 1.098   1.113 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
BeH beryllium monohydride rBeH 1.343   1.359 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.016 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.105 0.017 2 7
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.903 0.017 1 2
OCSe Carbonyl selenide rC=O 1.159   1.176 0.017 1 2
BeF Beryllium monofluoride rBeF 1.361   1.378 0.017 1 2
SiH3F monofluorosilane rSiH 1.476   1.493 0.017 1 3
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
BH Boron monohydride rBH 1.232   1.250 0.018 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.542 0.018 1 3
C4H6O Cyclobutanone rCC 1.556   1.574 0.018 3 5
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
NO+ nitric oxide cation rN=O 1.066   1.084 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.536 0.020 10 13
C2H5F fluoroethane rCC 1.505 ±0.007 1.526 0.021 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.481 0.021 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.511 0.021 8 14
C4H4N2 1,3-Diazine rC:N 1.328   1.350 0.022 2 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.137 0.022 1 2
C5H8 Spiropentane rCC 1.470   1.493 0.023 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.551 0.023 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.558 0.023 1 2
C6H5OH phenol rCO 1.364   1.387 0.023 1 7
CH3CH(NH2)COOH Alanine rCC 1.509   1.533 0.024 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.481 0.024 2 5
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
CH2CO Ketene rC=O 1.162   1.186 0.024 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.216 0.024 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.590 0.025 3 4
N3 azide radical rNN 1.181   1.206 0.025 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.498 0.025 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.153 0.025 1 2
C4H6 Cyclobutene rCC 1.517   1.542 0.025 1 3
CH Methylidyne rCH 1.120   1.145 0.025 1 2
C6H5OCH3 Anisole rCO 1.433   1.458 0.025 7 8
NaLi lithium sodium rLiNa 2.889   2.915 0.026 1 2
BN boron nitride rB=N 1.325   1.352 0.027 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.425 0.027 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.502 0.027 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.719 0.027 1 2
HS+ sulfur monohydride cation rSH 1.374   1.402 0.028 1 2
BeO beryllium oxide rBe=O 1.331   1.359 0.028 1 2
BeS beryllium sulfide rBe=S 1.742   1.770 0.029 1 2
P2H4 H2PPH2 rPH 1.417   1.446 0.029 1 3
P2H4 H2PPH2 rPH 1.414   1.444 0.030 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.030 1 2
HNCO Isocyanic acid rC=O 1.164   1.195 0.031 3 4
C3H3NO Oxazole rCO 1.357 ±0.003 1.389 0.032 1 2
MgOH magnesium hydroxide rOH 0.940   0.972 0.032 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.741 0.032 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.516 0.032 4 11
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
BO boron monoxide rB=O 1.205   1.237 0.032 1 2
C4H6O Cyclobutanone rCC 1.527   1.560 0.033 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.349 0.033 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.393 0.033 1 2
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
HClO4 perchloric acid rOH 0.980   1.013 0.033 3 6
C3H3NO Oxazole rCO 1.370 ±0.002 1.403 0.034 1 5
BS boron sulfide rBS 1.609   1.643 0.034 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.585 0.034 3 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
HO2 Hydroperoxy radical rOH 0.971   1.006 0.035 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.690 0.035 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.546 0.035 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.467 0.035 4 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.340 0.035 2 4
H2Se Hydrogen selenide rSeH 1.460   1.496 0.036 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.688 0.036 1 2
GeH germylidene rGeH 1.588   1.625 0.037 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.453 0.038 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.453 0.038 1 2
CH3OCHO methyl formate rCO 1.334   1.372 0.038 2 3
SiH+ silicon monohydride cation rSiH 1.504   1.543 0.039 1 2
H2O Water rOH 0.958 ±0.000 0.997 0.039 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.304 0.039 1 2
MgH magnesium monohydride rMgH 1.730   1.769 0.039 1 2
NH Imidogen rNH 1.036   1.076 0.040 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.507 0.040 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.455 0.040 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.388 0.040 1 2
C5H8O Cyclopentanone rCC 1.504   1.545 0.041 2 3
CP Carbon monophosphide rC#P 1.562   1.603 0.041 1 2
CH3ONO Methyl nitrite rCO 1.437   1.478 0.041 1 2
C3O2 Carbon suboxide rC=O 1.146   1.187 0.041 2 4
NO Nitric oxide rN=O 1.154 ±0.000 1.195 0.041 1 2
B2 Boron diatomic rBB 1.590   1.631 0.041 1 2
HS Mercapto radical rSH 1.341   1.382 0.041 1 2
PH phosphorus monohydride rPH 1.422   1.464 0.041 1 2
DS Mercapto-d rSD 1.341   1.382 0.042 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.317 0.042 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.317 0.042 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.453 0.042 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.309 0.042 1 2
SiH Silylidyne rSiH 1.520   1.563 0.043 1 2
HOBr Hypobromous acid rOH 0.961   1.005 0.044 1 2
CH3OCHO methyl formate rCO 1.437   1.482 0.045 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.462 0.046 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.217 0.046 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.921 0.046 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.361 0.047 1 2
HS- mercapto anion rSH 1.343   1.390 0.047 1 2
C4H10O Ethoxy ethane rCO 1.411   1.458 0.047 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.469 0.047 5 14
CH3ONO Methyl nitrite rN=O 1.182   1.230 0.048 6 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.340 0.048 1 2
DO Hydroxyl-d rDO 0.970   1.018 0.048 1 2
H2CS Thioformaldehyde rC=S 1.611   1.659 0.048 1 2
OH Hydroxyl radical rOH 0.970   1.018 0.048 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.726 0.050 1 2
AlH aluminum monohydride rAlH 1.648   1.698 0.050 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.404 0.051 5 10
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.458 0.051 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.558 0.051 1 2
SiC silicon monocarbide rCSi 1.722   1.773 0.051 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.969 0.052 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.232 0.052 1 3
Li2 Lithium diatomic rLiLi 2.673   2.725 0.052 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.445 0.052 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.969 0.052 1 2
BeCl beryllium monochloride rBeCl 1.797   1.849 0.052 1 2
CF Fluoromethylidyne rCF 1.276   1.328 0.052 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.662 0.052 1 2
SiN Silicon nitride rSiN 1.575   1.628 0.053 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.609 0.055 1 2
AlO Aluminum monoxide rAlO 1.618   1.673 0.055 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.997 0.055 1 2
CS carbon monosulfide rC#S 1.535   1.593 0.058 1 2
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
PN Phosphorus mononitride rP#N 1.491   1.551 0.060 1 2
As2 Arsenic diatomic rAs#As 2.103   2.163 0.060 1 2
SiF silicon monofluoride rSiF 1.604   1.666 0.062 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.652 0.062 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.639 0.062 1 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.986 0.062 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.669 0.062 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.988 0.063 1 4
AlN Aluminum nitride rN#Al 1.786   1.851 0.064 1 2
SiH3F monofluorosilane rSiF 1.595   1.659 0.065 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.575 0.065 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.719 0.067 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.088 0.067 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.843 0.069 1 3
F2O Difluorine monoxide rFO 1.405   1.474 0.069 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.510 0.070 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.005 0.071 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.460 0.072 1 4
MgS magnesium sulfide rMgS 2.143   2.214 0.072 1 2
ClCN chlorocyanogen rCCl 1.629   1.703 0.074 1 2
HO2 Hydroperoxy radical rOO 1.331   1.404 0.074 1 2
FO Oxygen monofluoride rFO 1.354   1.430 0.076 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.213 0.077 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.888 0.078 1 3
AlC Aluminum carbide rC=Al 1.955   2.033 0.078 1 2
P2 Phosphorus diatomic rP#P 1.893   1.972 0.079 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.576 0.079 1 2
O2+ diatomic oxygen cation rOO 1.116   1.196 0.079 1 2
NF nitrogen fluoride rNF 1.317   1.397 0.080 1 2
HOBr Hypobromous acid rBrO 1.834   1.914 0.080 2 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.794 0.082 2 6
BCl boron monochloride rBCl 1.719 ±0.000 1.802 0.082 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.841 0.082 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.616 0.082 1 2
Cu2 Copper dimer rCuCu 2.220   2.303 0.083 1 2
HNO3 Nitric acid rNO 1.406   1.490 0.084 1 2
PF phosphorus monofluoride rFP 1.593   1.677 0.084 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.327 0.085 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.345 0.087 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.550 0.088 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.735 0.089 1 2
CH3ONO Methyl nitrite rNO 1.398   1.487 0.089 2 6
IF Iodine monofluoride rFI 1.910   2.001 0.091 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.263 0.091 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.812 0.092 2 5
O2 Oxygen diatomic rO=O 1.208   1.300 0.093 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.172 0.094 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.497 0.095 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 2.025 0.096 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.902 0.098 8 9
AlS Aluminum sulfide rAlS 2.029   2.127 0.098 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.710 0.098 1 3
PO Phosphorus monoxide rP=O 1.476   1.575 0.099 1 2
MgCl magnesium monochloride rMgCl 2.199   2.299 0.100 1 2
OH- hydroxide anion rOH 0.964   1.064 0.100 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.699 0.103 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.867 0.103 1 3
SF Monosulfur monofluoride rSF 1.599   1.703 0.104 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.909 0.105 5 8
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.636 0.106 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.798 0.109 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.609 0.109 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.830 0.109 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.279 0.115 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.583 0.117 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.896 0.119 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.545 0.121 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.911 0.121 1 3
PO- phosphorus monoxide anion rOP 1.540   1.664 0.124 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.753 0.124 1 2
BrO Bromine monoxide rOBr 1.718   1.843 0.125 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.570 0.127 1 2
CCl2O Phosgene rCCl 1.737   1.864 0.128 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.714 0.129 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.795 0.129 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.153 0.133 1 3
PS phosphorus sulfide rP=S 1.900   2.034 0.134 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.680 0.135 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.676 0.137 1 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.171 0.138 1 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.553 0.141 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.272 0.142 1 2
SO Sulfur monoxide rS=O 1.481   1.623 0.142 1 2
HOCl hypochlorous acid rClO 1.691   1.834 0.144 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.194 0.144 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.858 0.145 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.967 0.147 1 2
SSO Disulfur monoxide rS=O 1.456   1.605 0.148 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.316 0.150 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.233 0.152 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.923 0.161 1 3
As4 Arsenic tetramer rAsAs 2.435   2.597 0.162 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.594 0.163 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.989 0.164 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.764 0.168 1 2
CCl2 dichloromethylene rCCl 1.711   1.883 0.171 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.233 0.172 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.177 0.175 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.923 0.176 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.976 0.178 1 4
CCl carbon monochloride rCCl 1.649   1.836 0.187 1 2
S2 Sulfur diatomic rS=S 1.889   2.082 0.192 1 2
Br2 Bromine diatomic rBrBr 2.281   2.474 0.193 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.498 0.196 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.526 0.205 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.817 0.207 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.679 0.210 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.350 0.214 1 2
PCl phosphorus chloride rPCl 2.018   2.234 0.216 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.821 0.218 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.649 0.235 1 2
I2 Iodine diatomic rII 2.665   2.902 0.237 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.253 0.241 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.840 0.242 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.642 0.242 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.232 0.244 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.958 0.244 1 3
SCl sulfur monochloride rSCl 1.975   2.220 0.244 1 2
SSO Disulfur monoxide rS=S 1.884   2.129 0.245 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.655 0.251 1 4
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.851 0.258 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.322 0.263 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.910 0.269 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.165 0.273 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.383 0.343 1 3
483 molecules.