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 HF/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.613 -0.075 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.401 -0.066 1 2
Cu2 Copper dimer rCuCu 2.220   2.156 -0.064 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.183 -0.063 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.073 -0.057 2 7
C2H2O2 Ethanedial rCH 1.132   1.081 -0.051 1 3
C5H10 2-Pentene, (E)- rCC 1.576   1.530 -0.046 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.519 -0.041 3 5
CH3NO3 Methyl nitrate rNO 1.402   1.361 -0.041 1 4
HNO3 Nitric acid rNO 1.406   1.366 -0.040 1 2
CH3ONO Methyl nitrite rNO 1.398   1.359 -0.039 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.074 -0.038 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.438 -0.034 6 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.343 -0.034 5 7
C7H16 heptane rCH 1.121 ±0.007 1.088 -0.033 1 8
C2H2O2 Ethanedial rCC 1.526   1.494 -0.032 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.079 -0.032 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.514 -0.032 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.337 -0.031 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.505 -0.031 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.950 -0.030 6 8
CH3CH2CH2CH3 Butane rCH 1.117   1.087 -0.030 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.085 -0.030 2 6
LiOH lithium hydroxide rOH 0.969   0.941 -0.029 1 3
CH3CHO Acetaldehyde rCH 1.114   1.086 -0.028 1 4
CH3CH2CHO Propanal rCH 1.115   1.087 -0.028 3 10
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.076 -0.028 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.082 -0.027 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.504 -0.027 1 2
CH3OCHO methyl formate rCH 1.101   1.075 -0.026 3 8
C9H8 Indene rCC 1.415 ±0.170 1.389 -0.026 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.080 -0.025 2 5
C6H5OCH3 Anisole rCO 1.399   1.374 -0.025 1 7
O2+ diatomic oxygen cation rOO 1.116   1.091 -0.025 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.074 -0.025 1 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.537 -0.024 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 0.994 -0.024 2 6
CH3ONO Methyl nitrite rCH 1.102   1.078 -0.024 1 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.490 -0.023 1 8
CH2NH Methanimine rCH 1.103   1.080 -0.023 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.067 -0.023 1 4
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.483 -0.022 1 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.086 -0.022 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.068 -0.022 1 2
CH2NN diazomethane rC=N 1.300   1.279 -0.021 1 2
CH3CH2CHO Propanal rCH 1.103   1.082 -0.021 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.451 -0.020 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.070 -0.020 1 4
C8H8 cubane rCH 1.097   1.077 -0.020 1 9
C4H10O Methyl propyl ether rCH 1.107   1.087 -0.020 10 11
B2H6 Diborane rBH 1.200   1.180 -0.020 1 5
CH3NO3 Methyl nitrate rCH 1.095   1.075 -0.020 5 8
C6H6 Fulvene rC=C 1.349 ±0.002 1.329 -0.019 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.326 -0.019 2 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.494 -0.019 9 10
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.311 -0.018 1 7
C3H4N2 1H-Pyrazole rCH 1.083   1.065 -0.018 5 6
NaF sodium fluoride rNaF 1.926 ±0.000 1.908 -0.018 1 2
C4H4N2 Succinonitrile rCC 1.561   1.543 -0.018 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.073 -0.017 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.073 -0.017 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.070 -0.017 1 7
As2 Arsenic diatomic rAs#As 2.103   2.086 -0.017 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.456 -0.017 1 3
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
CH3CH2CHO Propanal rCH 1.105   1.089 -0.016 2 8
C3H4N2 1H-Pyrazole rCH 1.082   1.066 -0.016 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.079 -0.016 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.081 -0.016 5 6
CH3COCl Acetyl Chloride rCC 1.506   1.490 -0.016 1 2
ClCN chlorocyanogen rC#N 1.161   1.144 -0.016 2 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.498 -0.016 3 9
CH3ONO Methyl nitrite rCH 1.090   1.074 -0.016 1 3
CH3CH2OH Ethanol rCH 1.098   1.082 -0.016 1 6
OCSe Carbonyl selenide rC=O 1.159   1.143 -0.016 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.084 -0.016 5 11
C6H6 Fulvene rC=C 1.355 ±0.004 1.339 -0.016 3 5
CH3CH(NH2)COOH Alanine rCC 1.544   1.528 -0.016 3 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.074 -0.016 1 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.071 -0.016 11 12
HClO4 perchloric acid rHO 0.980   0.965 -0.015 3 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.202 -0.015 2 5
C4H4N2 1,3-Diazine rCH 1.082   1.067 -0.015 2 8
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.080 -0.015 2 6
C3H4N2 1H-Pyrazole rCH 1.080   1.065 -0.015 3 4
CH2CHF Ethene, fluoro- rCH 1.082   1.067 -0.015 1 4
CH2 Methylene rCH 1.085   1.070 -0.015 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.084 -0.014 3 7
C5H9N Pentanenitrile rCC 1.478   1.464 -0.014 4 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.210 -0.014 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.461 -0.014 3 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.072 -0.014 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.074 -0.014 2 3
CH3NC methyl isocyanide rCH 1.094   1.080 -0.014 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.074 -0.014 5 6
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.086 -0.014 3 6
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.537 -0.014 9 12
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.483 -0.014 1 2
C4H10O Methyl propyl ether rCH 1.099   1.085 -0.014 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.085 -0.014 2 6
HSe Selenium monohydride rHSe 1.475 ±0.010 1.462 -0.013 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.301 -0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.053 -0.013 1 2
HO2 Hydroperoxy radical rOH 0.971   0.958 -0.013 1 3
CH2CO Ketene rCH 1.083   1.069 -0.013 1 4
C4H10O Ethoxy ethane rCH 1.100   1.087 -0.013 2 6
C6H12 Cyclohexane rCH 1.101   1.088 -0.013 1 7
O2 Oxygen diatomic rO=O 1.208   1.195 -0.013 1 2
BN boron nitride rB=N 1.325   1.312 -0.013 1 2
C6H5OH phenol rC:C 1.398   1.385 -0.013 1 2
C5H5N Pyridine rC:C 1.400   1.387 -0.013 2 5
C2H5N Aziridine rCH 1.083   1.070 -0.013 3 5
CH3CH2CHO Propanal rCH 1.096   1.083 -0.013 1 5
CH3CCH propyne rCH 1.096   1.084 -0.012 1 5
C4H6 Cyclobutene rCH 1.083   1.071 -0.012 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.077 -0.012 1 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.083 -0.012 1 2
CH3OCHO methyl formate rCH 1.086   1.074 -0.012 1 5
C4H10O Methyl propyl ether rCH 1.093   1.081 -0.012 5 6
D2 Deuterium diatomic rDD 0.742   0.730 -0.012 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.080 -0.011 1 6
H2 Hydrogen diatomic rHH 0.741   0.730 -0.011 1 2
HD Deuterium hydride rDH 0.741   0.730 -0.011 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.523 -0.011 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.084 -0.011 4 9
CH3CH2SH ethanethiol rCH 1.090   1.079 -0.011 2 7
CH3COCH2CH3 2-Butanone rCH 1.096   1.085 -0.011 1 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.075 -0.011 2 7
CH3CHS Thioacetaldehyde rCH 1.098   1.087 -0.011 2 6
CH3COCH2CH3 2-Butanone rCH 1.093   1.082 -0.011 4 10
C4H6 Cyclobutene rCH 1.094   1.083 -0.011 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.075 -0.011 3 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.079 -0.011 9 11
CH3CHS Thioacetaldehyde rCH 1.090   1.079 -0.011 2 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.073 -0.011 2 6
C3H4 cyclopropene rCH 1.088   1.077 -0.011 1 6
C3H4 cyclopropene rCH 1.072   1.061 -0.011 2 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.089 -0.011 1 11
CH3CH2SH ethanethiol rCH 1.095   1.084 -0.011 1 4
C3H4O Cyclopropanone rCC 1.575   1.564 -0.011 3 4
C3H7SH 1-Propanethiol rCH 1.090   1.079 -0.011 8 10
C4H8 cyclobutane rCH 1.093   1.083 -0.010 1 5
C2H5N Aziridine rCH 1.084   1.074 -0.010 3 6
C3H6 Cyclopropane rCH 1.083   1.073 -0.010 1 4
C2H2 Acetylene rCH 1.063   1.053 -0.010 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.070 -0.010 5 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.079 -0.010 9 10
C4H10O Methyl propyl ether rCH 1.094   1.084 -0.010 13 14
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
C6H5OH phenol rCH 1.082   1.072 -0.010 4 11
MgOH magnesium hydroxide rMgO 1.767   1.757 -0.010 1 2
C6H5OH phenol rCH 1.084   1.075 -0.009 2 9
CH3CH2SH ethanethiol rCH 1.092   1.083 -0.009 1 5
C4H8 cyclobutane rCH 1.091   1.082 -0.009 1 6
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.083 -0.009 1 3
BeO beryllium oxide rBe=O 1.331   1.322 -0.009 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.070 -0.009 3 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.074 -0.009 1 3
CH2NN diazomethane rHC 1.075   1.066 -0.009 1 4
N2 Nitrogen diatomic rN#N 1.098   1.089 -0.009 1 2
C2H2 Acetylene rC#C 1.203   1.194 -0.008 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.329 -0.008 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.070 -0.008 3 9
H2O Water rOH 0.958 ±0.000 0.950 -0.008 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.329 -0.008 3 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.082 -0.008 2 7
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.054 -0.008 4 5
C4H10O Ethoxy ethane rCH 1.090   1.082 -0.008 4 12
CH2CHCl Ethene, chloro- rCH 1.079   1.071 -0.008 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.077 -0.008 2 4
C3H7SH 1-Propanethiol rCH 1.092   1.084 -0.008 5 7
C6H12 Cyclohexane rCH 1.093   1.086 -0.007 1 13
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.079 -0.007 3 5
C4H10O Ethoxy ethane rCH 1.092   1.085 -0.007 4 10
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.511 -0.007 3 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.084 -0.007 2 6
CH3CCH propyne rCH 1.060   1.053 -0.007 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.085 -0.007 3 9
C5H10 2-Pentene, (Z)- rCH 1.092   1.085 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
C2H3 vinyl rCH 1.085   1.078 -0.007 2 4
C4H10O Methyl propyl ether rCH 1.091   1.084 -0.007 5 8
H2Se Hydrogen selenide rHSe 1.460   1.454 -0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.071 -0.006 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.074 -0.006 2 6
C6H5OCH3 Anisole rCO 1.433   1.427 -0.006 7 8
CH3CHO Acetaldehyde rCH 1.086   1.080 -0.006 2 5
C5H8 Cyclopentene rCC 1.518   1.512 -0.006 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 5
CH3COCH2CH3 2-Butanone rCC 1.531   1.526 -0.005 3 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.088 -0.005 3 12
CH4 Methane rCH 1.087 ±0.001 1.082 -0.005 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.086 -0.005 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.421 -0.005 1 2
C4H6O Cyclobutanone rCC 1.527   1.522 -0.005 2 3
BH3 boron trihydride rBH 1.190   1.186 -0.005 1 2
HOBr Hypobromous acid rOH 0.961   0.957 -0.004 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.441 -0.004 7 8
C3H7SH 1-Propanethiol rCC 1.529   1.525 -0.004 7 10
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.508 -0.004 2 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.504 -0.004 2 6
NH Imidogen rNH 1.036   1.032 -0.004 1 2
CH3CH2OH Ethanol rCH 1.088   1.084 -0.004 1 5
C5H5N Pyridine rC:C 1.390   1.386 -0.004 3 5
AsH3 Arsine rHAs 1.511 ±0.000 1.507 -0.004 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.467 -0.003 1 2
MgOH magnesium hydroxide rOH 0.940   0.937 -0.003 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.689 -0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.003 1 3
C4H4N2 Succinonitrile rCC 1.465   1.462 -0.003 1 3
C6H5OH phenol rCH 1.076   1.073 -0.003 3 10
DO Hydroxyl-d rDO 0.970   0.967 -0.003 1 2
CH2NN diazomethane rN=N 1.139   1.136 -0.003 2 3
OH Hydroxyl radical rOH 0.970   0.967 -0.003 1 2
C4H10O Ethoxy ethane rCC 1.517   1.514 -0.003 2 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.216 -0.003 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.174 -0.003 1 2
CH Methylidyne rCH 1.120   1.117 -0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.085 -0.002 1 2
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.164 -0.002 2 3
CH3NHCH3 Dimethylamine rCH 1.084   1.082 -0.002 3 9
CH3COCl Acetyl Chloride rC=O 1.187   1.185 -0.002 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.430 -0.002 8 10
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.078 -0.002 1 9
CCl2O Phosgene rC=O 1.177   1.175 -0.002 1 2
C3H7N Cyclopropylamine rCH 1.080   1.079 -0.001 1 2
C7H16 heptane rCC 1.534   1.533 -0.001 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.529 -0.001 1 3
CH3CH2OH Ethanol rCH 1.086   1.085 -0.001 2 8
CH3COCH2CH3 2-Butanone rCC 1.512   1.511 -0.001 2 3
C4H10O Methyl propyl ether rCH 1.086   1.085 -0.001 1 4
C4H10O Methyl propyl ether rCC 1.530   1.529 -0.001 5 13
CH2CHCH2CH3 1-Butene rCC 1.536   1.536 -0.000 1 2
BH Boron monohydride rBH 1.232   1.232 0.000 1 2
HS+ sulfur monohydride cation rHS 1.374   1.375 0.000 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.432 0.000 4 6
F2 Fluorine diatomic rFF 1.412   1.413 0.001 1 2
BO boron monoxide rB=O 1.205   1.206 0.002 1 2
C4H6O Cyclobutanone rCC 1.556   1.558 0.002 3 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.516 0.002 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.330 0.002 2 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.417 0.002 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.533 0.002 1 2
C4H10O Methyl propyl ether rCC 1.516   1.518 0.002 10 13
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.002 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.308 0.003 2 4
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.003 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.479 0.003 5 6
N2O3 Dinitrogen trioxide rN=O 1.202   1.205 0.003 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.568 0.003 3 4
CH3OCHO methyl formate rCO 1.334   1.337 0.003 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.003 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.186 0.004 6 7
N2O3 Dinitrogen trioxide rN=O 1.142   1.146 0.004 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.479 0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.509 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.475 0.005 1 5
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.471 0.005 2 3
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
GeH germylidene rHGe 1.588   1.594 0.006 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.094 0.006 2 5
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.198 0.006 2 4
C4H4N2 Pyridazine rCH 1.064   1.071 0.007 1 5
C4H6 Cyclobutene rCC 1.517   1.524 0.007 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
C3H5 Allyl radical rCH 1.069   1.077 0.008 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.334 0.008 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.423 0.008 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.536 0.008 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.524 0.008 10 13
CuF Copper monofluoride rCuF 1.745 ±0.000 1.754 0.009 1 2
C2H Ethynyl radical rCH 1.047   1.055 0.009 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.479 0.009 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.685 0.009 1 2
P2H4 H2PPH2 rPH 1.417   1.426 0.009 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.560 0.009 3 6
C5H8 Spiropentane rCC 1.470   1.479 0.009 1 2
P2H4 H2PPH2 rPH 1.414   1.423 0.009 1 4
C4H10O Methyl propyl ether rCO 1.413   1.423 0.010 1 9
BeH beryllium monohydride rBeH 1.343   1.353 0.011 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.941 0.011 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.127 0.012 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.469 0.012 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.492 0.012 1 2
CH3OCHO methyl formate rCO 1.437   1.449 0.012 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.475 0.012 2 3
F2O Difluorine monoxide rFO 1.405   1.417 0.012 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.423 0.012 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.362 0.012 1 4
C3O2 Carbon suboxide rC=C 1.251   1.264 0.013 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.503 0.013 8 14
C6H5OH phenol rCO 1.364   1.378 0.014 1 7
ScH Scandium monohydride rHSc 1.775 ±0.000 1.789 0.014 1 2
C3O2 Carbon suboxide rC=O 1.146   1.161 0.015 2 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.386 0.016 1 2
HNCO Isocyanic acid rC=O 1.164   1.180 0.016 3 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.790 0.016 1 2
OH- hydroxide anion rOH 0.964   0.981 0.017 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.433 0.017 1 5
C4H10O Ethoxy ethane rCO 1.411   1.429 0.018 1 2
MgF Magnesium monofluoride rMgF 1.750   1.768 0.018 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.534 0.018 4 5
CuH Copper monohydride rHCu 1.463   1.481 0.018 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.310 0.018 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.459 0.019 1 2
PN Phosphorus mononitride rP#N 1.491   1.510 0.019 1 2
C2H Ethynyl radical rC#C 1.217   1.235 0.019 1 2
CH3ONO Methyl nitrite rCO 1.437   1.456 0.019 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.442 0.020 5 14
C2 Carbon diatomic rC=C 1.243   1.262 0.020 1 2
HS Mercapto radical rSH 1.341   1.361 0.020 1 2
DS Mercapto-d rSD 1.341   1.361 0.020 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.079 0.021 12 13
CN Cyano radical rC#N 1.172   1.193 0.021 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.295 0.021 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.295 0.021 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.530 0.021 2 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.366 0.021 1 2
C4H10O Methyl propyl ether rCO 1.408   1.429 0.021 9 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.964 0.022 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.410 0.023 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.527 0.023 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.339 0.023 1 3
PH phosphorus monohydride rPH 1.422   1.445 0.023 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.371 0.023 1 2
BeS beryllium sulfide rBe=S 1.742   1.765 0.023 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.508 0.024 4 11
MgH+ magnesium monohydride cation rHMg 1.652   1.676 0.024 1 2
C3H3NO Oxazole rCO 1.357   1.384 0.026 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.425 0.027 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.409 0.027 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.774 0.028 1 2
BF3 Borane, trifluoro- rBF 1.307   1.337 0.030 1 2
MgH magnesium monohydride rMgH 1.730   1.760 0.031 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.917 0.031 1 2
H2CS Thioformaldehyde rC=S 1.611   1.642 0.031 1 2
SiH Silylidyne rSiH 1.520   1.551 0.031 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.639 0.032 1 2
HO2 Hydroperoxy radical rOO 1.331   1.364 0.033 1 2
BS boron sulfide rBS 1.609   1.643 0.033 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.958 0.034 1 3
CS carbon monosulfide rC#S 1.535   1.569 0.034 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.743 0.034 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.539 0.037 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.390 0.037 5 10
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.773 0.037 1 2
AlH aluminum monohydride rAlH 1.648   1.687 0.039 1 2
HOBr Hypobromous acid rBrO 1.834   1.874 0.040 2 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.966 0.041 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.707 0.042 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.816 0.042 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.918 0.043 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.854 0.044 1 3
P2 Phosphorus diatomic rP#P 1.893   1.938 0.044 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.640 0.045 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.555 0.045 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.804 0.045 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.811 0.047 1 3
BeF Beryllium monofluoride rBeF 1.361   1.409 0.048 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.318 0.052 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.223 0.053 1 2
NF nitrogen fluoride rNF 1.317   1.370 0.053 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.219 0.053 1 2
CF Fluoromethylidyne rCF 1.276   1.330 0.054 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.709 0.055 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.776 0.055 1 2
CCl2O Phosgene rCCl 1.737   1.793 0.057 2 3
MgO magnesium oxide rMgO 1.749   1.807 0.058 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.771 0.059 2 6
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.836 0.059 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.995 0.061 1 2
ClCN chlorocyanogen rCCl 1.629   1.691 0.062 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.861 0.063 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.812 0.065 1 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.785 0.065 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.869 0.065 8 9
Si2 Silicon diatomic rSiSi 2.246   2.312 0.066 1 2
BeCl beryllium monochloride rBeCl 1.797   1.864 0.067 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.147 0.070 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.494 0.070 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.625 0.071 1 2
AlC Aluminum carbide rC=Al 1.955   2.027 0.072 1 2
B2 Boron diatomic rBB 1.590   1.662 0.072 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.433 0.072 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.603 0.073 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.004 0.075 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.837 0.075 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.881 0.077 5 8
PF5 Phosphorus pentafluoride rFP 1.577   1.655 0.078 1 5
MgS magnesium sulfide rMgS 2.143   2.221 0.079 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.250 0.079 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.709 0.081 1 2
HOCl hypochlorous acid rClO 1.691   1.772 0.081 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.874 0.084 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.911 0.086 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.676 0.086 1 2
SiH3F monofluorosilane rSiF 1.595   1.682 0.088 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.737 0.091 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.703 0.091 1 3
SiF silicon monofluoride rSiF 1.604   1.696 0.092 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.812 0.093 1 2
PO- phosphorus monoxide anion rOP 1.540   1.633 0.093 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.784 0.095 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.250 0.097 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.117 0.097 1 2
CCl2 dichloromethylene rCCl 1.711   1.810 0.099 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.633 0.099 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.596 0.099 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.687 0.102 1 3
SO Sulfur monoxide rS=O 1.481   1.583 0.102 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.700 0.104 1 3
SF Monosulfur monofluoride rSF 1.599   1.705 0.105 1 2
As4 Arsenic tetramer rAsAs 2.435   2.541 0.106 1 2
PF phosphorus monofluoride rFP 1.593   1.700 0.108 1 2
MgCl magnesium monochloride rMgCl 2.199   2.308 0.109 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.087 0.111 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.377 0.112 1 2
SiC silicon monocarbide rC-Si 1.722   1.837 0.115 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.757 0.116 1 3
S2 Sulfur diatomic rS=S 1.889   2.005 0.116 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.583 0.117 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.361 0.118 1 2
CP Carbon monophosphide rC#P 1.562   1.683 0.121 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.666 0.121 1 4
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.173 0.121 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.622 0.122 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.090 0.123 1 2
AlN Aluminum nitride rN#Al 1.786   1.911 0.124 1 2
SSO Disulfur monoxide rS=O 1.456   1.582 0.126 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.147 0.127 1 3
AlS Aluminum sulfide rAlS 2.029   2.157 0.128 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.669 0.130 1 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.165 0.132 1 4
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.296 0.132 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.190 0.139 1 2
SSO Disulfur monoxide rS=S 1.884   2.025 0.141 2 3
Li2 Lithium diatomic rLiLi 2.673   2.816 0.143 1 2
AlO Aluminum monoxide rAlO 1.618   1.762 0.145 1 2
Br2 Bromine diatomic rBrBr 2.281   2.426 0.145 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.967 0.146 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.564 0.152 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.290 0.154 1 2
CCl carbon monochloride rCCl 1.649   1.804 0.154 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.175 0.155 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.598 0.155 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.050 0.159 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.293 0.163 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.168 0.165 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.157 0.169 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.845 0.179 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.240 0.179 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.313 0.189 1 5
PCl phosphorus chloride rPCl 2.018   2.217 0.199 1 2
PO Phosphorus monoxide rP=O 1.476   1.705 0.229 1 2
SiN Silicon nitride rSiN 1.575   1.804 0.229 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.664 0.233 1 2
SCl sulfur monochloride rSCl 1.975   2.223 0.248 1 2
CaCl calcium monochloride rClCa 2.437   2.694 0.257 1 2
PS phosphorus sulfide rP=S 1.900   2.187 0.287 1 2
C3H3NO Oxazole rCH 1.075   1.406 0.331 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.423 0.336 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.404 0.364 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 2.104 0.700 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 2.359 0.945 1 2
BrO Bromine monoxide rOBr 1.718   2.901 1.184 1 2
480 molecules.