National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at LSDA/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.970 -0.108 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.509 -0.067 11 15
LiCl- lithium chloride anion rLiCl 2.180   2.120 -0.060 1 2
NaLi lithium sodium rLiNa 2.889   2.838 -0.051 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.510 -0.050 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.424 -0.048 6 8
C6H5OCH3 Anisole rCO 1.399   1.352 -0.047 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.517 -0.044 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.494 -0.042 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.227 -0.038 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.477 -0.036 1 8
CH2O2 Dioxirane rOO 1.516 ±0.003 1.480 -0.036 4 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.470 -0.036 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.741 -0.035 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.517 -0.034 9 12
C5H9N Pentanenitrile rCC 1.478   1.445 -0.033 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.499 -0.032 1 2
C4H4N2 Succinonitrile rCC 1.561   1.530 -0.031 1 2
C6H5OCH3 Anisole rCO 1.433   1.403 -0.030 7 8
C6H6 Fulvene rCH 1.130 ±0.030 1.100 -0.030 2 7
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.348 -0.029 5 7
NaH sodium hydride rNaH 1.887 ±0.000 1.858 -0.029 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.478 -0.028 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.418 -0.027 7 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.220 -0.026 1 2
C3H6O Propylene oxide rCC 1.513   1.487 -0.026 2 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.488 -0.026 3 9
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.487 -0.025 2 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.401 -0.025 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.446 -0.025 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.489 -0.024 9 10
C7H16 heptane rCC 1.534   1.510 -0.024 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.484 -0.024 2 6
F2 Fluorine diatomic rFF 1.412   1.388 -0.024 1 2
C5H8 Cyclopentene rCC 1.518   1.495 -0.023 2 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.507 -0.023 1 3
CH3CH2CHO Propanal rCC 1.509   1.487 -0.022 2 3
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
C4H4N2 Succinonitrile rCC 1.465   1.444 -0.021 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.395 -0.020 3 4
C3H7SH 1-Propanethiol rCC 1.529   1.509 -0.020 7 10
NO- nitric oxide anion rN=O 1.258 ±0.010 1.238 -0.020 1 2
CH3ONO Methyl nitrite rCO 1.437   1.417 -0.020 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.413 -0.019 8 10
CH3CH2CH2CH3 Butane rCC 1.531   1.512 -0.019 1 2
C4H10O Methyl propyl ether rCC 1.530   1.511 -0.019 5 13
CH2CHCH2CH3 1-Butene rCC 1.536   1.517 -0.019 1 2
C4H10O Methyl propyl ether rCO 1.413   1.394 -0.019 1 9
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.019 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.506 -0.018 1 3
CH3CH2CHO Propanal rCC 1.523   1.505 -0.018 1 2
C4H10O Ethoxy ethane rCC 1.517   1.499 -0.018 2 4
C2H2O2 Ethanedial rCC 1.526   1.508 -0.018 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.501 -0.017 3 7
C4H4N2 1,3-Diazine rC:N 1.350   1.333 -0.017 3 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.497 -0.017 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.486 -0.016 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.366 -0.016 1 5
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.345 -0.016 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.201 -0.016 2 5
C6H8 1,3-Cyclohexadiene rCC 1.466   1.450 -0.016 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.395 -0.016 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.528 -0.016 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.549 -0.016 3 4
C4H10O Methyl propyl ether rCC 1.516   1.502 -0.014 10 13
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.456 -0.014 1 5
C3H4O Cyclopropanone rCC 1.575   1.561 -0.014 3 4
C4H6 Cyclobutene rCC 1.517   1.503 -0.014 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.463 -0.013 5 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.929 -0.013 1 2
F2O Difluorine monoxide rFO 1.405   1.392 -0.013 1 2
CH3OCHO methyl formate rCO 1.437   1.424 -0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.450 -0.013 2 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.463 -0.012 3 4
C4H6O Cyclobutanone rCC 1.556   1.544 -0.012 3 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.458 -0.012 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.404 -0.012 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
MgO magnesium oxide rMgO 1.749   1.738 -0.011 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.010 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.495 -0.010 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.360 -0.010 1 2
C5H5N Pyridine rC:C 1.400   1.390 -0.010 2 5
C4H10O Ethoxy ethane rCO 1.411   1.401 -0.010 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.460 -0.010 1 3
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
C6H5OH phenol rCO 1.364   1.355 -0.009 1 7
CH2CHCH2CH3 1-Butene rCC 1.493   1.484 -0.009 2 3
C3H4N2 1H-Imidazole rCN 1.377   1.368 -0.009 3 9
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.359 -0.009 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.519 -0.009 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.341 -0.009 1 4
C7H16 heptane rCH 1.121 ±0.007 1.113 -0.008 1 8
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.508 -0.008 10 13
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.321 -0.008 1 7
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.107 -0.008 2 6
C4H6O Cyclobutanone rCC 1.527   1.519 -0.008 2 3
NF nitrogen fluoride rNF 1.317   1.310 -0.007 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.105 -0.007 1 5
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.483 -0.007 8 14
C3H8O2 1,3-Propanediol rOH 0.980   0.973 -0.007 6 8
CFCl3 Trichloromonofluoromethane rCF 1.345   1.338 -0.007 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.928 -0.006 1 2
HNO3 Nitric acid rNO 1.406   1.400 -0.006 1 2
C4H10O Methyl propyl ether rCO 1.408   1.402 -0.006 9 10
C2H5F fluoroethane rCF 1.398 ±0.007 1.392 -0.006 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.112 -0.005 1 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.707 -0.005 2 6
CH3ONO Methyl nitrite rNO 1.398   1.393 -0.005 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.546 -0.005 3 6
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
C2H2O2 Ethanedial rCH 1.132   1.127 -0.005 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.920 -0.005 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.704 -0.005 1 3
C3H4N2 1H-Imidazole rCN 1.364   1.360 -0.004 8 9
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.800 -0.004 8 9
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.310 -0.004 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.920 -0.004 1 3
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
NO3 Nitrogen trioxide rNO 1.238   1.235 -0.003 1 2
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.313 -0.003 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.216 -0.003 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
As2 Arsenic diatomic rAs#As 2.103   2.100 -0.003 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.419 -0.003 5 14
CHClCCl2 Trichloroethylene rCCl 1.720   1.718 -0.002 2 5
C3H6 Cyclopropane rCC 1.501   1.499 -0.002 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.107 -0.002 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.788 -0.002 1 3
CH3COCl Acetyl Chloride rCH 1.105   1.104 -0.001 2 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.001 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.201 -0.001 2 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.387 -0.001 1 4
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.103 -0.001 1 7
CH3OCHO methyl formate rCO 1.334   1.334 -0.000 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.875 -0.000 1 2
ClCN chlorocyanogen rCCl 1.629   1.629 -0.000 1 2
O2 Oxygen diatomic rO=O 1.208   1.207 -0.000 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.510 0.001 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.155 0.001 1 2
O2+ diatomic oxygen cation rOO 1.116   1.118 0.002 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.765 0.002 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.459 0.002 2 5
C5H10 2-Pentene, (E)- rCC 1.484   1.486 0.002 4 11
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.695 0.003 1 2
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
CH3CH2CHO Propanal rCH 1.103   1.106 0.003 1 6
LiOH lithium hydroxide rLiO 1.582   1.585 0.003 1 2
CF Fluoromethylidyne rCF 1.276   1.279 0.003 1 2
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.003 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
C5H8 Spiropentane rCC 1.470   1.474 0.004 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.191 0.004 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.146 0.004 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.333 0.005 2 6
C3H3NO Oxazole rCO 1.357   1.362 0.005 1 5
N3 azide radical rNN 1.181   1.186 0.005 1 2
LiO lithium oxide rLiO 1.688   1.693 0.005 1 2
CCl2O Phosgene rCCl 1.737   1.742 0.006 2 3
H2CS Thioformaldehyde rC=S 1.611   1.616 0.006 1 2
BN boron nitride rB=N 1.325   1.331 0.006 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.274 0.006 1 2
C8H8 cubane rCH 1.097   1.103 0.006 1 9
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
CH3ONO Methyl nitrite rCH 1.102   1.108 0.006 1 4
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.188 0.006 6 7
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 5 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.537 0.007 1 2
BO boron monoxide rB=O 1.205   1.211 0.007 1 2
HOBr Hypobromous acid rBrO 1.834   1.841 0.007 2 3
MgS magnesium sulfide rMgS 2.143   2.149 0.007 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.107 0.007 5 11
B2H6 Diborane rBH 1.200   1.207 0.007 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.355 0.007 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.805 0.007 1 4
HClO4 perchloric acid rHO 0.980   0.987 0.007 3 6
BCl boron monochloride rBCl 1.719 ±0.000 1.727 0.008 1 2
NO+ nitric oxide cation rN=O 1.066   1.073 0.008 1 2
CCl2O Phosgene rC=O 1.177   1.184 0.008 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.345 0.008 1 2
CH2CO Ketene rC=O 1.162   1.170 0.008 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.123 0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.095 0.008 11 12
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.179 0.008 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.361 0.008 5 10
BeCl beryllium chloride rBeCl 1.797   1.806 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.750 0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.107 0.009 1 6
CH3CH2CHO Propanal rCH 1.105   1.114 0.009 2 8
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
BrO Bromine monoxide rOBr 1.718   1.727 0.009 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.771 0.009 1 3
CH3CH2CHO Propanal rCH 1.096   1.105 0.009 1 5
CN- cyanide anion rC#N 1.177 ±0.004 1.186 0.009 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.346 0.009 3 5
CH2NN diazomethane rN=N 1.139   1.148 0.009 2 3
CH2CHCl Ethene, chloro- rCH 1.090   1.099 0.009 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.605 0.010 1 2
ClCN chlorocyanogen rC#N 1.161   1.171 0.010 2 3
CH2NH Methanimine rCH 1.103   1.113 0.010 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.110 0.010 3 6
CH2PH H2CPH rCH 1.090 ±0.015 1.100 0.010 1 3
BeO beryllium oxide rBe=O 1.331   1.341 0.010 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.101 0.011 1 7
CH3NO3 Methyl nitrate rNO 1.402   1.413 0.011 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.031 0.011 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.484 0.011 1 3
HNCO Isocyanic acid rC=O 1.164   1.175 0.011 3 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.546 0.011 1 2
C4H10O Methyl propyl ether rCH 1.107   1.118 0.011 10 11
CCl carbon monochloride rCCl 1.649   1.660 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
N2 Nitrogen diatomic rN#N 1.098   1.109 0.011 1 2
CH3ONO Methyl nitrite rCH 1.090   1.101 0.011 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.110 0.012 3 7
C6H12 Cyclohexane rCH 1.101   1.113 0.012 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.107 0.012 5 8
CH3CCH propyne rCH 1.096   1.108 0.012 1 5
C3H4N2 1H-Pyrazole rCH 1.082   1.094 0.012 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.102 0.012 1 4
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.100 0.012 2 3
CP Carbon monophosphide rC#P 1.562   1.574 0.012 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.099 0.012 1 7
C3H4N2 1H-Pyrazole rCH 1.083   1.095 0.012 5 6
CH2 Methylene rCH 1.085   1.097 0.012 1 2
C2H2 Acetylene rC#C 1.203   1.215 0.012 1 2
CH3NC methyl isocyanide rCH 1.094   1.107 0.013 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.110 0.013 5 6
HSe Selenium monohydride rHSe 1.475 ±0.010 1.488 0.013 1 2
SiN Silicon nitride rSiN 1.575   1.588 0.013 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.099 0.013 3 7
C4H10O Methyl propyl ether rCH 1.093   1.106 0.013 5 6
CH2CO Ketene rCH 1.083   1.096 0.013 1 4
BF3 Borane, trifluoro- rBF 1.307   1.320 0.013 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.093 0.013 3 4
C2H Ethynyl radical rC#C 1.217   1.230 0.013 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.453 0.013 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.624 0.013 1 2
C3H8 Propane rCH 1.096   1.110 0.014 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.112 0.014 2 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
C4H10O Ethoxy ethane rCH 1.092   1.106 0.014 4 10
CH3OCHO methyl formate rCH 1.101   1.115 0.014 3 8
AlN Aluminum nitride rN#Al 1.786   1.800 0.014 1 2
C4H8 cyclobutane rCH 1.093   1.108 0.014 1 5
C3H4N2 1H-Imidazole rCH 1.079   1.093 0.014 3 4
MgF Magnesium monofluoride rMgF 1.750   1.764 0.014 1 2
C4H6 Cyclobutene rCH 1.094   1.109 0.015 3 7
CH3CHS Thioacetaldehyde rCH 1.090   1.105 0.015 2 5
C3H6 Cyclopropane rCH 1.083   1.098 0.015 1 4
CCl2 dichloromethylene rCCl 1.711   1.726 0.015 1 2
C4H10O Methyl propyl ether rCH 1.091   1.106 0.015 5 8
C6H8 1,4-Cyclohexadiene rCH 1.100   1.115 0.015 1 11
C4H8 cyclobutane rCH 1.091   1.106 0.015 1 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.110 0.015 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.107 0.015 1 3
C6H12 Cyclohexane rCH 1.093   1.108 0.015 1 13
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.282 0.015 1 2
C4H10O Methyl propyl ether rCH 1.094   1.109 0.015 13 14
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.107 0.015 3 9
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
BS boron sulfide rBS 1.609   1.625 0.016 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.111 0.016 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.104 0.016 5 6
CH3OCHO methyl formate rCH 1.086   1.102 0.016 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.496 0.016 1 2
CH3CH2CHO Propanal rCH 1.115   1.131 0.016 3 10
C3H4N2 1H-Imidazole rCH 1.079   1.095 0.016 7 8
PN Phosphorus mononitride rP#N 1.491   1.507 0.016 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.108 0.016 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.106 0.016 2 7
C4H10O Ethoxy ethane rCH 1.090   1.106 0.016 4 12
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.106 0.016 1 4
CH4 Methane rCH 1.087 ±0.001 1.104 0.017 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.108 0.017 2 6
C6H5OH phenol rCH 1.082   1.099 0.017 4 11
C2H5N Aziridine rCH 1.084   1.101 0.017 3 6
C2H5N Aziridine rCH 1.083   1.100 0.017 3 5
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.181 0.017 1 2
C4H10O Methyl propyl ether rCH 1.099   1.116 0.017 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.107 0.017 1 2
C4H6 Cyclobutene rCH 1.083   1.100 0.017 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.103 0.017 3 8
HOCl hypochlorous acid rClO 1.691   1.708 0.017 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.935 0.017 1 2
CH3CHO Acetaldehyde rCH 1.114   1.131 0.017 1 4
HO2 Hydroperoxy radical rOH 0.971   0.988 0.017 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.116 0.017 2 6
C3H4O Methylketene rCH 1.083   1.100 0.017 2 5
C3H4N2 1H-Imidazole rCH 1.078   1.095 0.018 5 6
C2H2 Acetylene rCH 1.063   1.081 0.018 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.108 0.018 9 11
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
P2 Phosphorus diatomic rP#P 1.893   1.911 0.018 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.108 0.018 8 10
PCl5 Phosphorus pentachloride rPCl 2.124   2.142 0.018 1 5
C6H6 Fulvene rCH 1.080 ±0.005 1.098 0.018 5 11
C3H7SH 1-Propanethiol rCH 1.092   1.110 0.018 5 7
C3H4 cyclopropene rCH 1.088   1.106 0.018 1 6
CH3CH2Cl Ethyl chloride rCH 1.090   1.108 0.018 1 3
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.055 0.018 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.102 0.018 2 6
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
CH3CH2OH Ethanol rCH 1.088   1.106 0.018 1 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.777 0.018 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.081 0.018 4 5
C6H5OH phenol rCH 1.084   1.102 0.018 2 9
CH3CHO Acetaldehyde rCH 1.086   1.104 0.018 2 5
C6H6 Fulvene rCH 1.078 ±0.005 1.096 0.018 3 9
C2 Carbon diatomic rC=C 1.243   1.261 0.019 1 2
CH3CCH propyne rCH 1.060   1.079 0.019 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.108 0.019 9 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.114 0.019 1 2
C4H10O Ethoxy ethane rCH 1.100   1.119 0.019 2 6
P2+ phosphorus dimer cation rPP 1.986   2.005 0.019 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.099 0.019 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.101 0.019 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.105 0.019 2 7
CH2NN diazomethane rHC 1.075   1.094 0.019 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.794 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.106 0.019 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.098 0.019 2 5
HF+ hydrogen fluoride cation rHF 1.014   1.034 0.019 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.767 0.020 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.102 0.020 1 3
HOBr Hypobromous acid rOH 0.961   0.981 0.020 1 2
DO Hydroxyl-d rDO 0.970   0.989 0.020 1 2
OH Hydroxyl radical rOH 0.970   0.989 0.020 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.105 0.020 2 4
C3H4 cyclopropene rCH 1.072   1.093 0.021 2 4
BH3 boron trihydride rBH 1.190   1.211 0.021 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.103 0.021 2 8
CH2CHF Ethene, fluoro- rCH 1.077   1.098 0.021 2 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.347 0.021 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.099 0.021 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.633 0.021 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
AlC Aluminum carbide rC=Al 1.955   1.977 0.022 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.022 1 2
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
CH3NHCH3 Dimethylamine rCH 1.084   1.106 0.022 3 9
C3H4O Methylketene rCH 1.083   1.105 0.022 3 6
MgH+ magnesium monohydride cation rHMg 1.652   1.674 0.022 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.111 0.022 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.327 0.022 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.115 0.022 1 3
H2Se Hydrogen selenide rHSe 1.460   1.483 0.023 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.121 0.023 3 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.834 0.024 1 3
PCl phosphorus chloride rPCl 2.018   2.041 0.024 1 2
C6H5OH phenol rCH 1.076   1.100 0.024 3 10
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
AsH3 Arsine rHAs 1.511 ±0.000 1.535 0.024 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.504 0.024 1 2
NH Imidogen rNH 1.036   1.061 0.024 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.132 0.024 1 5
AlO Aluminum monoxide rAlO 1.618   1.642 0.024 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.103 0.024 3 9
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
MgOH magnesium hydroxide rOH 0.940   0.965 0.025 1 3
MgCl magnesium monochloride rMgCl 2.199   2.224 0.025 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.105 0.025 1 9
SiH3Cl chlorosilane rSiH 1.475   1.500 0.025 1 3
BeH beryllium monohydride rBeH 1.343   1.368 0.025 1 2
SiH3F monofluorosilane rSiH 1.476   1.502 0.026 1 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.665 0.026 1 2
PS phosphorus sulfide rP=S 1.900   1.926 0.026 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.318 0.026 1 2
AlS Aluminum sulfide rAlS 2.029   2.055 0.026 1 2
C2H3 vinyl rCH 1.085   1.111 0.026 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.490 0.026 1 2
P2H4 H2PPH2 rPH 1.417   1.444 0.027 1 3
C3H7N Cyclopropylamine rCH 1.080   1.107 0.027 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
SH+ sulfur monohydride cation rHS 1.374   1.401 0.027 1 2
SH Mercapto radical rSH 1.341   1.368 0.027 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.852 0.027 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.634 0.027 1 2
MgH magnesium monohydride rMgH 1.730   1.757 0.027 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.656 0.028 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.525 0.028 1 2
MgOH magnesium hydroxide rMgO 1.767   1.795 0.028 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.802 0.028 1 3
BeF Beryllium monofluoride rBeF 1.361   1.389 0.028 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.303 0.029 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.303 0.029 1 2
CH3CH2OH Ethanol rCH 1.086   1.115 0.029 2 8
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
P2H4 H2PPH2 rPH 1.414   1.443 0.029 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.959 0.030 1 2
C4H10O Methyl propyl ether rCH 1.086   1.116 0.030 1 4
DS Mercapto-d rSD 1.341   1.371 0.030 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.479 0.030 1 2
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.081 0.031 1 2
CH Methylidyne rCH 1.120   1.151 0.031 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.467 0.032 1 2
PH phosphorus monohydride rPH 1.422   1.454 0.032 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.067 0.034 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.054 0.034 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.612 0.035 1 5
C3H5 Allyl radical rCH 1.069   1.104 0.035 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.097 0.036 1 2
C4H4N2 Pyridazine rCH 1.064   1.100 0.036 1 5
NH+ imidogen cation rHN 1.070 ±0.001 1.106 0.036 1 2
BH Boron monohydride rBH 1.232   1.269 0.037 1 2
S2 Sulfur diatomic rS=S 1.889   1.926 0.037 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.125 0.037 2 5
PCl5 Phosphorus pentachloride rPCl 2.020   2.057 0.037 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.461 0.037 1 2
D2 Deuterium diatomic rDD 0.742   0.779 0.038 1 2
H2 Hydrogen diatomic rHH 0.741   0.779 0.038 1 2
HD Deuterium hydride rDH 0.741   0.779 0.038 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.353 0.038 1 2
SiH Silylidyne rSiH 1.520   1.558 0.038 1 2
C2H Ethynyl radical rCH 1.047   1.085 0.039 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.482 0.039 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.930 0.039 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.549 0.039 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.039 1 2
Si2 Silicon diatomic rSiSi 2.246   2.286 0.040 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.041 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.763 0.042 1 2
PO Phosphorus monoxide rP=O 1.476   1.518 0.042 1 2
PO- phosphorus monoxide anion rOP 1.540   1.582 0.042 1 2
Li2 Lithium diatomic rLiLi 2.673   2.717 0.044 1 2
AlH aluminum monohydride rAlH 1.648   1.692 0.045 1 2
SSO Disulfur monoxide rS=S 1.884   1.929 0.045 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.600 0.046 1 2
SO Sulfur monoxide rS=O 1.481   1.527 0.046 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.105 0.047 12 13
PO2 Phosphorus dioxide rP=O 1.467   1.514 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.694 0.048 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.553 0.049 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.652 0.050 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.584 0.050 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.464 0.051 1 2
SSO Disulfur monoxide rS=O 1.456   1.507 0.051 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.182 0.052 1 2
PF phosphorus monofluoride rFP 1.593   1.646 0.053 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.467 0.053 1 2
SiH3F monofluorosilane rSiF 1.595   1.649 0.055 1 2
SiF silicon monofluoride rSiF 1.604   1.662 0.058 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.490 0.059 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.748 0.059 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.650 0.060 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.609 0.064 1 4
PF+ phosphorus monofluoride cation rFP 1.500   1.565 0.064 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.467 0.067 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.656 0.071 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.478 0.074 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.718 0.077 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.706 0.108 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.279 0.239 1 3
C3H3NO Oxazole rCH 1.075   1.381 0.306 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.395 0.308 1 2
468 molecules.