National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at PBEPBE/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.372 -0.158 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.596 -0.149 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.711 -0.063 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.431 -0.041 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.209 -0.037 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.739 -0.036 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
LiOH lithium hydroxide rLiO 1.582   1.547 -0.034 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.544 -0.032 11 15
NaF sodium fluoride rNaF 1.926 ±0.000 1.897 -0.029 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.538 -0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.728 -0.017 1 2
C5H9N Pentanenitrile rCC 1.478   1.461 -0.017 4 6
C2H2O2 Ethanedial rCH 1.132   1.116 -0.016 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
MgOH magnesium hydroxide rMgO 1.767   1.755 -0.012 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.548 -0.012 3 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.494 -0.011 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.503 -0.010 1 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.422 -0.010 8 10
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.105 -0.010 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
CH3COCl Acetyl Chloride rCC 1.506   1.497 -0.009 1 2
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.528 -0.008 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.554 -0.007 1 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.097 -0.007 1 7
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
N(CH3)3 Trimethylamine rCH 1.109   1.104 -0.005 2 8
C4H4N2 Succinonitrile rCC 1.465   1.460 -0.005 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.106 -0.005 3 4
C6H5OCH3 Anisole rCO 1.399   1.395 -0.004 1 7
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.373 -0.004 5 7
CH3COCl Acetyl Chloride rCH 1.105   1.102 -0.003 2 5
C8H8 cubane rCH 1.097   1.095 -0.002 1 9
C3H6O Propylene oxide rCC 1.513   1.512 -0.001 2 6
CH2CHCl Ethene, chloro- rCH 1.090   1.089 -0.001 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.367 -0.001 1 2
CH3CH2CHO Propanal rCH 1.103   1.103 -0.000 1 6
B2H6 Diborane rBH 1.200   1.200 -0.000 1 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.314 -0.000 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.346 0.001 2 3
C2H2O2 Ethanedial rCC 1.526   1.527 0.001 1 2
CH3ONO Methyl nitrite rCH 1.102   1.103 0.001 1 4
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.554 0.003 9 12
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.090 0.003 11 12
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.352 0.004 1 2
C2H Ethynyl radical rC#C 1.217   1.220 0.004 1 2
CH3OCHO methyl formate rCH 1.101   1.105 0.004 3 8
C3H4N2 1H-Pyrazole rCH 1.080   1.084 0.004 3 4
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.104 0.004 5 11
C4H4N2 1,3-Diazine rCH 1.087   1.091 0.004 1 7
CH3CH2OH Ethanol rCH 1.098   1.103 0.005 1 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.095 0.005 1 7
C5H5N Pyridine rC:C 1.400   1.405 0.005 2 5
LiO lithium oxide rLiO 1.688   1.693 0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
CH2NN diazomethane rC=N 1.300   1.305 0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.110 0.005 2 8
CH2 Methylene rCH 1.085   1.090 0.005 1 2
C4H10O Methyl propyl ether rCH 1.107   1.112 0.005 10 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.103 0.006 5 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.514 0.006 2 6
C4H4N2 Succinonitrile rCC 1.561   1.567 0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.106 0.006 3 6
CH3CH2CHO Propanal rCH 1.115   1.121 0.006 3 10
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
CH3NO3 Methyl nitrate rCH 1.095   1.101 0.006 5 8
C6H8 1,3-Cyclohexadiene rCC 1.466   1.472 0.006 2 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.097 0.007 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 7
C4H6 Cyclobutene rCH 1.083   1.090 0.007 1 5
C6H12 Cyclohexane rCH 1.101   1.109 0.007 1 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.097 0.007 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 7
C3H7SH 1-Propanethiol rCC 1.529   1.537 0.008 7 10
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
C2H2 Acetylene rCH 1.063   1.071 0.008 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.522 0.008 3 9
CH3ONO Methyl nitrite rCH 1.090   1.098 0.008 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.521 0.008 9 10
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
CH3NC methyl isocyanide rCH 1.094   1.103 0.009 1 4
C3H4 cyclopropene rCH 1.072   1.081 0.009 2 4
C4H10O Methyl propyl ether rCH 1.093   1.102 0.009 5 6
C5H8 Cyclopentene rCC 1.518   1.527 0.009 2 4
C2H5N Aziridine rCH 1.083   1.092 0.009 3 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
C6H6 Fulvene rCH 1.080 ±0.005 1.089 0.009 5 11
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
C4H8 cyclobutane rCH 1.093   1.103 0.009 1 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.523 0.009 1 4
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
CH3CCH propyne rCH 1.096   1.106 0.010 1 5
C6H5OH phenol rC:C 1.398   1.408 0.010 1 2
CH3CH2SH ethanethiol rCH 1.095   1.105 0.010 1 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
C6H6 Fulvene rCH 1.078 ±0.005 1.088 0.010 3 9
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.480 0.010 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.092 0.010 2 8
C3H8 Propane rCH 1.096   1.107 0.011 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.101 0.011 9 11
CH3CH2SH ethanethiol rCH 1.090   1.101 0.011 2 7
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
CH3OCHO methyl formate rCH 1.086   1.097 0.011 1 5
C4H10O Methyl propyl ether rCH 1.094   1.105 0.011 13 14
CH3CH2SH ethanethiol rCH 1.092   1.103 0.011 1 5
C4H10O Ethoxy ethane rCH 1.092   1.103 0.011 4 10
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.103 0.011 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.109 0.011 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.097 0.011 3 8
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.101 0.012 9 10
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.367 0.012 3 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.112 0.012 1 11
C2H2 Acetylene rC#C 1.203   1.214 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.012 2 7
D2 Deuterium diatomic rDD 0.742   0.754 0.012 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.101 0.012 1 4
H2 Hydrogen diatomic rHH 0.741   0.754 0.012 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.438 0.012 1 2
HD Deuterium hydride rDH 0.741   0.754 0.012 1 2
C4H10O Methyl propyl ether rCH 1.099   1.111 0.012 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
CH2NN diazomethane rHC 1.075   1.087 0.012 1 4
C4H10O Ethoxy ethane rCH 1.090   1.102 0.012 4 12
C4H10O Methyl propyl ether rCH 1.091   1.103 0.012 5 8
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.108 0.013 1 4
C7H16 heptane rCC 1.534   1.547 0.013 1 2
C4H10O Ethoxy ethane rCH 1.100   1.113 0.013 2 6
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.097 0.013 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.101 0.013 5 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.093 0.013 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.105 0.013 3 9
C6H12 Cyclohexane rCH 1.093   1.106 0.013 1 13
C3H7SH 1-Propanethiol rCH 1.092   1.105 0.013 5 7
C4H4N2 1,3-Diazine rC:N 1.350   1.363 0.013 3 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.485 0.014 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.109 0.014 1 2
C5H5N Pyridine rC:C 1.390   1.404 0.014 3 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.384 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.359 0.014 1 2
CH3CHO Acetaldehyde rCH 1.086   1.100 0.014 2 5
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
C4H10O Methyl propyl ether rCC 1.530   1.544 0.014 5 13
C10H8 naphthalene rC:C 1.410   1.425 0.015 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.015 1 3
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.094 0.015 3 9
CH3CH2CHO Propanal rCC 1.523   1.538 0.015 1 2
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.545 0.015 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.123 0.015 1 5
C4H10O Ethoxy ethane rCC 1.517   1.532 0.015 2 4
C6H6 Fulvene rCC 1.476 ±0.008 1.492 0.016 5 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.281 0.016 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.491 0.016 3 4
MgO magnesium oxide rMgO 1.749   1.765 0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.353 0.016 3 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
CH3CH2CH2CH3 Butane rCC 1.531   1.547 0.016 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.107 0.016 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.035 0.016 2 6
C3H4O Cyclopropanone rCC 1.575   1.592 0.017 3 4
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.497 0.017 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
LiOH lithium hydroxide rOH 0.969   0.987 0.018 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.105 0.018 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.683 0.018 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.368 0.018 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.205 0.018 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.104 0.018 3 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.537 0.019 3 7
C4H10O Methyl propyl ether rCC 1.516   1.535 0.019 10 13
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
C6H6 Fulvene rCC 1.470 ±0.004 1.489 0.019 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.104 0.020 3 9
ClCN chlorocyanogen rC#N 1.161   1.180 0.020 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.350 0.021 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.119 0.021 3 5
C4H6O Cyclobutanone rCC 1.556   1.577 0.021 3 5
CHONH2 formamide rNH 1.001   1.022 0.021 3 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.514 0.021 2 3
CCl2O Phosgene rC=O 1.177   1.198 0.021 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.546 0.022 1 3
CN Cyano radical rC#N 1.172   1.194 0.022 1 2
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.538 0.022 10 13
CHONH2 formamide rNH 1.001   1.024 0.023 3 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.513 0.023 8 14
C2 Carbon diatomic rC=C 1.243   1.266 0.023 1 2
C3H7N Cyclopropylamine rCH 1.080   1.103 0.023 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.533 0.024 2 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.351 0.024 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.005 0.025 6 8
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.761 0.025 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.118 0.025 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.530 0.025 1 2
C4H10O Methyl propyl ether rCH 1.086   1.111 0.025 1 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.245 0.026 1 4
C2H Ethynyl radical rCH 1.047   1.072 0.026 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.554 0.026 1 3
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
CH3CH2OH Ethanol rCH 1.086   1.113 0.027 2 8
BeF Beryllium monofluoride rBeF 1.361   1.388 0.027 1 2
SiH3Cl chlorosilane rSiH 1.475   1.503 0.028 1 3
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.593 0.028 3 4
C4H6 Cyclobutene rCC 1.517   1.545 0.028 1 3
C6H5OH phenol rCO 1.364   1.392 0.028 1 7
SiHCl3 Trichlorosilane rSiH 1.464   1.492 0.028 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.205 0.028 1 2
C5H8 Spiropentane rCC 1.470   1.499 0.029 1 2
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.573 0.029 3 4
SiH4 Silane rSiH 1.480 ±0.000 1.509 0.029 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.195 0.029 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.486 0.029 2 5
N2 Nitrogen diatomic rN#N 1.098   1.127 0.030 1 2
C3H6 Cyclopropane rCC 1.501   1.531 0.030 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.119 0.031 2 5
BeH beryllium monohydride rBeH 1.343   1.374 0.032 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.430 0.032 1 3
SiH3F monofluorosilane rSiH 1.476   1.508 0.032 1 3
OCSe Carbonyl selenide rC=O 1.159   1.191 0.032 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.741 0.032 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.361 0.033 2 6
C5H10 2-Pentene, (E)- rCC 1.484   1.518 0.034 4 11
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
C6H5OCH3 Anisole rCO 1.433   1.468 0.035 7 8
CH2CO Ketene rC=O 1.162   1.197 0.035 2 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.728 0.036 1 2
NO+ nitric oxide cation rN=O 1.066   1.102 0.036 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.151 0.036 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.229 0.037 2 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.573 0.038 1 2
BH Boron monohydride rBH 1.232   1.271 0.038 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.167 0.039 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.590 0.039 3 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.513 0.040 1 3
HS+ sulfur monohydride cation rHS 1.374   1.414 0.040 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.926 0.040 1 2
C4H6O Cyclobutanone rCC 1.527   1.567 0.040 2 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.515 0.040 1 2
MgOH magnesium hydroxide rOH 0.940   0.980 0.040 1 3
BeS beryllium sulfide rBe=S 1.742   1.782 0.041 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.357 0.041 1 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
HNCO Isocyanic acid rC=O 1.164   1.205 0.042 3 4
BF3 Borane, trifluoro- rBF 1.307   1.349 0.042 1 2
BN boron nitride rB=N 1.325   1.367 0.042 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.404 0.043 1 2
BS boron sulfide rBS 1.609   1.653 0.044 1 2
HClO4 perchloric acid rHO 0.980   1.025 0.045 3 6
CH3ONO Methyl nitrite rCO 1.437   1.482 0.045 1 2
P2H4 H2PPH2 rPH 1.417   1.462 0.045 1 3
B2 Boron diatomic rBB 1.590   1.635 0.045 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.460 0.045 3 4
P2H4 H2PPH2 rPH 1.414   1.459 0.045 1 4
BO boron monoxide rB=O 1.205   1.250 0.046 1 2
C4H10O Methyl propyl ether rCO 1.413   1.460 0.047 1 9
BeO beryllium oxide rBe=O 1.331   1.378 0.047 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.396 0.048 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.265 0.048 2 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.702 0.048 1 2
H2Se Hydrogen selenide rHSe 1.460   1.510 0.050 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.461 0.050 1 2
HO2 Hydroperoxy radical rOH 0.971   1.020 0.050 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.325 0.050 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.325 0.050 1 2
H2O Water rOH 0.958 ±0.000 1.008 0.050 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.561 0.051 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.926 0.051 1 2
HS Mercapto radical rSH 1.341   1.392 0.051 1 2
NH Imidogen rNH 1.036   1.088 0.052 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.357 0.052 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.467 0.052 1 2
C3H3NO Oxazole rCO 1.357   1.410 0.052 1 5
CH3OCHO methyl formate rCO 1.334   1.386 0.052 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.648 0.053 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.469 0.053 1 5
F2 Fluorine diatomic rFF 1.412   1.465 0.054 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.320 0.054 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.346 0.054 1 2
C3O2 Carbon suboxide rC=O 1.146   1.200 0.054 2 4
GeH germylidene rHGe 1.588   1.642 0.054 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.225 0.055 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.557 0.055 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.997 0.055 1 2
C4H10O Ethoxy ethane rCO 1.411   1.466 0.055 1 2
CH3OCHO methyl formate rCO 1.437   1.493 0.056 1 2
H2CS Thioformaldehyde rC=S 1.611   1.667 0.056 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.708 0.056 1 2
HOBr Hypobromous acid rOH 0.961   1.018 0.057 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.479 0.057 5 14
BeCl beryllium monochloride rBeCl 1.797   1.854 0.057 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.410 0.057 5 10
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.987 0.057 2 3
SiH+ silicon monohydride cation rHSi 1.504   1.562 0.058 1 2
OH Hydroxyl radical rOH 0.970   1.029 0.059 1 2
C4H10O Methyl propyl ether rCO 1.408   1.468 0.060 9 10
N2O3 Dinitrogen trioxide rN=O 1.142   1.202 0.060 1 3
SiH Silylidyne rSiH 1.520   1.581 0.060 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.214 0.060 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.979 0.061 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.568 0.061 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.978 0.062 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.244 0.062 6 7
HI Hydrogen iodide rHI 1.609 ±0.000 1.671 0.062 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.988 0.063 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.987 0.063 1 3
NaLi lithium sodium rLiNa 2.889   2.952 0.063 1 2
AlO Aluminum monoxide rAlO 1.618   1.682 0.064 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.245 0.065 1 3
SiC silicon monocarbide rC-Si 1.722   1.787 0.065 1 2
AlN Aluminum nitride rN#Al 1.786   1.852 0.066 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.533 0.066 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.001 0.067 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.744 0.067 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.271 0.069 2 4
AlH aluminum monohydride rAlH 1.648   1.717 0.070 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.624 0.070 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.208 0.072 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.589 0.073 4 5
Cu2 Copper dimer rCuCu 2.220   2.295 0.075 1 2
CS carbon monosulfide rC#S 1.535   1.610 0.075 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.096 0.076 1 2
ClCN chlorocyanogen rCCl 1.629   1.706 0.077 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.656 0.079 1 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.791 0.079 2 6
MgS magnesium sulfide rMgS 2.143   2.221 0.079 1 2
SiH3F monofluorosilane rSiF 1.595   1.674 0.079 1 2
PN Phosphorus mononitride rP#N 1.491   1.570 0.079 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.670 0.080 1 2
SiF silicon monofluoride rSiF 1.604   1.684 0.080 1 2
Li2 Lithium diatomic rLiLi 2.673   2.753 0.080 1 2
As2 Arsenic diatomic rAs#As 2.103   2.183 0.080 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.470 0.083 1 4
FO Oxygen monofluoride rFO 1.354   1.439 0.085 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.595 0.085 1 2
AlC Aluminum carbide rC=Al 1.955   2.040 0.085 1 2
F2O Difluorine monoxide rFO 1.405   1.491 0.086 1 2
NF nitrogen fluoride rNF 1.317   1.406 0.089 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.810 0.090 2 5
NS+ nitrogen sulfide cation rNS 1.440   1.530 0.090 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.812 0.093 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.900 0.096 8 9
P2 Phosphorus diatomic rP#P 1.893   1.989 0.096 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.339 0.096 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.709 0.097 1 3
AlS Aluminum sulfide rAlS 2.029   2.127 0.098 1 2
HOBr Hypobromous acid rBrO 1.834   1.932 0.098 2 3
PF5 Phosphorus pentafluoride rPF 1.534   1.634 0.100 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.859 0.100 1 2
HO2 Hydroperoxy radical rOO 1.331   1.432 0.101 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.910 0.106 5 8
OH- hydroxide anion rOH 0.964   1.071 0.107 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.872 0.109 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.085 0.109 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.883 0.109 1 3
O2+ diatomic oxygen cation rOO 1.116   1.225 0.109 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.039 0.110 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.920 0.110 1 3
IF Iodine monofluoride rFI 1.910   2.021 0.111 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.190 0.112 1 2
O2 Oxygen diatomic rO=O 1.208   1.321 0.113 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.760 0.114 1 2
HNO3 Nitric acid rNO 1.406   1.521 0.115 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.280 0.117 1 2
PO Phosphorus monoxide rP=O 1.476   1.595 0.120 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.910 0.120 1 3
SF Monosulfur monofluoride rSF 1.599   1.720 0.121 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.292 0.121 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.620 0.123 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.793 0.126 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.722 0.126 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.629 0.129 1 2
CCl2O Phosgene rCCl 1.737   1.866 0.130 2 3
BrO Bromine monoxide rOBr 1.718   1.847 0.130 1 2
CH3ONO Methyl nitrite rNO 1.398   1.531 0.133 2 6
CH3NO3 Methyl nitrate rNO 1.402   1.537 0.135 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.156 0.136 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.768 0.140 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.173 0.140 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.917 0.140 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.567 0.143 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.274 0.144 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.195 0.144 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.966 0.146 1 2
PO- phosphorus monoxide anion rOP 1.540   1.686 0.146 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.589 0.146 1 2
PS phosphorus sulfide rP=S 1.900   2.048 0.148 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.839 0.150 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.873 0.152 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.124 0.157 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.570 0.157 1 2
HOCl hypochlorous acid rClO 1.691   1.850 0.159 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.746 0.160 1 3
SO Sulfur monoxide rS=O 1.481   1.642 0.161 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.707 0.162 1 4
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.701 0.162 1 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.329 0.163 1 2
As4 Arsenic tetramer rAsAs 2.435   2.602 0.167 1 2
SSO Disulfur monoxide rS=O 1.456   1.623 0.167 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.931 0.169 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.601 0.170 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.766 0.170 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.980 0.182 1 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.008 0.183 1 2
CCl2 dichloromethylene rCCl 1.711   1.895 0.183 1 2
CCl carbon monochloride rCCl 1.649   1.837 0.188 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.192 0.190 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.939 0.192 1 3
Br2 Bromine diatomic rBrBr 2.281   2.477 0.196 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.912 0.199 1 4
S2 Sulfur diatomic rS=S 1.889   2.095 0.206 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.330 0.206 1 5
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.527 0.206 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.680 0.211 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.353 0.217 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.242 0.222 1 2
I2 Iodine diatomic rII 2.665   2.901 0.235 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.656 0.242 1 2
SCl sulfur monochloride rSCl 1.975   2.218 0.243 1 2
CaCl calcium monochloride rClCa 2.437   2.683 0.247 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.236 0.248 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.664 0.260 1 4
SSO Disulfur monoxide rS=S 1.884   2.155 0.270 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.886 0.283 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.179 0.288 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.371 0.320 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.966 0.325 1 3
CuH Copper monohydride rHCu 1.463   1.798 0.335 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.385 0.345 1 3
C3H3NO Oxazole rCH 1.075   1.422 0.347 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.461 0.374 1 2
463 molecules.