National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 LSDA/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.978 -0.101 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.508 -0.068 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.510 -0.050 3 5
C6H5OCH3 Anisole rCO 1.399   1.349 -0.050 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.426 -0.046 6 8
NaLi lithium sodium rLiNa 2.889   2.843 -0.046 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.881 -0.045 1 2
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
CaH Calcium monohydride rHCa 2.003 ±0.000 1.962 -0.040 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.226 -0.039 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.477 -0.038 4 5
LiCl- lithium chloride anion rLiCl 2.180   2.144 -0.036 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.477 -0.036 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.470 -0.035 1 5
C6H5OCH3 Anisole rCO 1.433   1.399 -0.034 7 8
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
ScH Scandium monohydride rHSc 1.775 ±0.000 1.743 -0.032 1 2
C4H4N2 Succinonitrile rCC 1.561   1.529 -0.032 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.102 -0.028 2 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.443 -0.028 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.399 -0.027 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.350 -0.027 5 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.219 -0.027 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.488 -0.026 3 9
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.419 -0.026 7 8
C5H12O Butane, 1-methoxy- rCO 1.415   1.389 -0.026 3 4
CH3COCl Acetyl Chloride rCC 1.506   1.480 -0.026 1 2
C3H6O Propylene oxide rCC 1.513   1.488 -0.025 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.488 -0.025 9 10
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.487 -0.025 2 5
C4H10O Methyl propyl ether rCO 1.413   1.389 -0.024 1 9
C7H16 heptane rCC 1.534   1.510 -0.024 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.346 -0.024 1 2
CH3ONO Methyl nitrite rCO 1.437   1.414 -0.023 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.485 -0.023 2 6
C5H8 Cyclopentene rCC 1.518   1.496 -0.022 2 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.389 -0.022 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.508 -0.022 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.481 -0.021 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.377 -0.021 1 3
C4H4N2 Succinonitrile rCC 1.465   1.445 -0.020 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.509 -0.020 7 10
CH2CHCH2CH3 1-Butene rCC 1.536   1.517 -0.019 1 2
C4H10O Methyl propyl ether rCC 1.530   1.511 -0.019 5 13
CH3CH2CHO Propanal rCC 1.509   1.490 -0.019 2 3
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
FO Oxygen monofluoride rFO 1.354   1.335 -0.019 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.512 -0.019 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.413 -0.019 8 10
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.342 -0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.505 -0.018 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.199 -0.018 2 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.332 -0.018 1 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.528 -0.018 1 2
C3H4O Cyclopropanone rCC 1.575   1.557 -0.018 3 4
C4H10O Ethoxy ethane rCC 1.517   1.499 -0.018 2 4
F2 Fluorine diatomic rFF 1.412   1.394 -0.018 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.506 -0.018 1 3
C2H2O2 Ethanedial rCC 1.526   1.508 -0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.399 -0.017 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.501 -0.017 3 7
C3H4N2 1H-Imidazole rCN 1.382   1.365 -0.017 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.548 -0.017 3 4
CH3OCHO methyl formate rCO 1.437   1.420 -0.017 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.328 -0.017 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.334 -0.016 3 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.498 -0.016 1 4
C6H8 1,3-Cyclohexadiene rCC 1.466   1.450 -0.016 2 3
C4H10O Ethoxy ethane rCO 1.411   1.396 -0.015 1 2
C6H5OH phenol rCO 1.364   1.349 -0.015 1 7
C4H6O Cyclobutanone rCC 1.556   1.542 -0.014 3 5
C4H6 Cyclobutene rCC 1.517   1.503 -0.014 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.457 -0.013 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.463 -0.013 5 6
C4H10O Methyl propyl ether rCC 1.516   1.503 -0.013 10 13
NF nitrogen fluoride rNF 1.317   1.304 -0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.451 -0.012 2 3
MgO magnesium oxide rMgO 1.749   1.737 -0.012 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.463 -0.012 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
C4H10O Methyl propyl ether rCO 1.408   1.397 -0.011 9 10
CH3CH(NH2)COOH Alanine rCC 1.544   1.533 -0.011 3 4
NaH sodium hydride rNaH 1.887 ±0.000 1.876 -0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.924 -0.010 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.460 -0.010 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.933 -0.009 1 2
C5H5N Pyridine rC:C 1.400   1.391 -0.009 2 5
C6H6 Fulvene rCC 1.470 ±0.004 1.461 -0.009 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.519 -0.009 1 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
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.496 -0.009 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.321 -0.008 1 7
CH2CHCH2CH3 1-Butene rCC 1.493   1.485 -0.008 2 3
F2O Difluorine monoxide rFO 1.405   1.397 -0.008 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.482 -0.008 8 14
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.509 -0.007 10 13
C4H10O Propane, 2-methoxy- rCO 1.422   1.415 -0.007 5 14
HNO3 Nitric acid rNO 1.406   1.400 -0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.798 -0.006 8 9
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.339 -0.006 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.213 -0.006 1 4
LiOH lithium hydroxide rLiO 1.582   1.576 -0.006 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.310 -0.006 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.919 -0.006 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.545 -0.006 3 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.110 -0.005 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.785 -0.005 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.383 -0.005 1 4
C7H16 heptane rCH 1.121 ±0.007 1.116 -0.005 1 8
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.708 -0.004 2 6
As4 Arsenic tetramer rAsAs 2.435   2.431 -0.004 1 2
NO3 Nitrogen trioxide rNO 1.238   1.233 -0.004 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.360 -0.004 8 9
OCSe Carbonyl selenide rC=Se 1.709   1.705 -0.004 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.976 -0.004 6 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.108 -0.004 1 5
C4H6O Cyclobutanone rCC 1.527   1.523 -0.004 2 3
As2 Arsenic diatomic rAs#As 2.103   2.099 -0.004 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.506 -0.003 2 3
CH3ONO Methyl nitrite rNO 1.398   1.395 -0.003 2 6
LiOH lithium hydroxide rOH 0.969   0.966 -0.003 1 3
C3H6 Cyclopropane rCC 1.501   1.498 -0.003 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.718 -0.002 2 5
CH3CH2CH2CH3 Butane rCH 1.117   1.115 -0.002 1 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.922 -0.002 1 3
C6H5OH phenol rC:C 1.398   1.396 -0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.200 -0.002 2 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.002 1 2
O2+ diatomic oxygen cation rOO 1.116   1.116 -0.000 1 2
ClCN chlorocyanogen rCCl 1.629   1.629 -0.000 1 2
C10H8 naphthalene rC:C 1.410   1.410 -0.000 2 3
MgS magnesium sulfide rMgS 2.143   2.143 0.000 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.564 0.000 1 2
C2H2O2 Ethanedial rCH 1.132   1.132 0.000 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.112 0.001 3 4
CH3OCHO methyl formate rCO 1.334   1.335 0.001 2 3
CF Fluoromethylidyne rCF 1.276   1.277 0.001 1 2
O2 Oxygen diatomic rO=O 1.208   1.208 0.001 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.106 0.001 2 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.105 0.001 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.110 0.001 2 8
NO Nitric oxide rN=O 1.154 ±0.000 1.156 0.002 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.189 0.002 1 3
C3H3NO Oxazole rCO 1.357   1.360 0.002 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.695 0.003 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.358 0.003 3 5
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.878 0.003 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.487 0.003 4 11
C4H6 Methylenecyclopropane rCC 1.457   1.460 0.003 2 5
H2CS Thioformaldehyde rC=S 1.611   1.615 0.004 1 2
N3 azide radical rNN 1.181   1.185 0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
C5H8 Spiropentane rCC 1.470   1.475 0.005 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.187 0.005 6 7
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.273 0.005 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.147 0.005 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.333 0.005 2 6
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.602 0.006 1 2
CH3CH2CHO Propanal rCH 1.103   1.109 0.006 1 6
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.769 0.006 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 5 8
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.536 0.006 1 2
CCl2O Phosgene rC=O 1.177   1.183 0.006 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.359 0.006 5 10
BO boron monoxide rB=O 1.205   1.211 0.007 1 2
BN boron nitride rB=N 1.325   1.332 0.007 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.355 0.007 1 2
CN Cyano radical rC#N 1.172   1.179 0.008 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.345 0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.008 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.124 0.008 1 2
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
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
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.685 0.009 1 2
AlN Aluminum nitride rN#Al 1.786   1.795 0.009 1 2
BF3 Borane, trifluoro- rBF 1.307   1.316 0.009 1 2
CCl2O Phosgene rCCl 1.737   1.746 0.009 2 3
MgF Magnesium monofluoride rMgF 1.750   1.759 0.009 1 2
C8H8 cubane rCH 1.097   1.106 0.009 1 9
C6H8 1,3-Cyclohexadiene rCH 1.100   1.109 0.009 5 11
CH3ONO Methyl nitrite rCH 1.102   1.111 0.009 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
BeCl beryllium chloride rBeCl 1.797   1.807 0.010 1 2
HClO4 perchloric acid rHO 0.980   0.990 0.010 3 6
SiN Silicon nitride rSiN 1.575   1.585 0.010 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.097 0.010 11 12
LiO lithium oxide rLiO 1.688   1.699 0.010 1 2
B2H6 Diborane rBH 1.200   1.211 0.011 1 5
HNCO Isocyanic acid rC=O 1.164   1.175 0.011 3 4
CH3COCl Acetyl Chloride rCCl 1.798   1.809 0.011 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.177 0.011 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.029 0.011 2 6
NO- nitric oxide anion rN=O 1.258 ±0.010 1.269 0.011 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.278 0.011 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.188 0.011 1 2
Br2 Bromine diatomic rBrBr 2.281   2.292 0.011 1 2
CH3CH2CHO Propanal rCH 1.096   1.107 0.011 1 5
ClCN chlorocyanogen rC#N 1.161   1.172 0.011 2 3
CH3CH2OH Ethanol rCH 1.098   1.109 0.011 1 6
N2 Nitrogen diatomic rN#N 1.098   1.109 0.012 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.204 0.012 2 4
CH3CH2CHO Propanal rCH 1.105   1.117 0.012 2 8
CH2CHCl Ethene, chloro- rCH 1.090   1.102 0.012 1 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.485 0.012 1 3
CP Carbon monophosphide rC#P 1.562   1.574 0.012 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.789 0.012 1 4
BeS beryllium sulfide rBe=S 1.742   1.754 0.012 1 2
BeO beryllium oxide rBe=O 1.331   1.343 0.012 1 2
C2H Ethynyl radical rC#C 1.217   1.229 0.012 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.102 0.012 1 7
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.547 0.012 1 2
HOBr Hypobromous acid rBrO 1.834   1.847 0.013 2 3
C2H2 Acetylene rC#C 1.203   1.215 0.013 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.453 0.013 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.103 0.013 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.733 0.013 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.113 0.013 3 6
HSe Selenium monohydride rHSe 1.475 ±0.010 1.488 0.013 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.096 0.014 1 2
CH3ONO Methyl nitrite rCH 1.090   1.104 0.014 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.101 0.014 1 7
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.178 0.014 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.102 0.014 2 3
CH3CCH propyne rCH 1.096   1.110 0.014 1 5
C3H4N2 1H-Pyrazole rCH 1.083   1.097 0.014 5 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.101 0.015 3 7
CH2NH Methanimine rCH 1.103   1.118 0.015 1 3
CH2 Methylene rCH 1.085   1.100 0.015 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.105 0.015 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.095 0.015 3 4
C6H12 Cyclohexane rCH 1.101   1.116 0.015 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.113 0.015 3 7
C4H10O Methyl propyl ether rCH 1.107   1.122 0.015 10 11
CH3NC methyl isocyanide rCH 1.094   1.109 0.015 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.110 0.015 5 8
CH2CO Ketene rCH 1.083   1.098 0.016 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.140 0.016 1 5
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.778 0.016 1 3
C4H10O Methyl propyl ether rCH 1.093   1.109 0.016 5 6
C4H10O Ethoxy ethane rCH 1.092   1.108 0.016 4 10
CH3CHS Thioacetaldehyde rCH 1.098   1.114 0.016 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.113 0.016 5 6
C3H4N2 1H-Imidazole rCH 1.079   1.095 0.016 3 4
MgCl magnesium monochloride rMgCl 2.199   2.215 0.016 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.934 0.017 1 2
PN Phosphorus mononitride rP#N 1.491   1.507 0.017 1 2
BS boron sulfide rBS 1.609   1.626 0.017 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.017 1 2
P2 Phosphorus diatomic rP#P 1.893   1.911 0.017 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.934 0.017 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.107 0.017 2 5
P2+ phosphorus dimer cation rPP 1.986   2.003 0.017 1 2
C3H8 Propane rCH 1.096   1.113 0.017 1 4
C4H10O Methyl propyl ether rCH 1.091   1.108 0.017 5 8
C4H8 cyclobutane rCH 1.093   1.111 0.017 1 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.184 0.018 2 3
C4H6 Cyclobutene rCH 1.094   1.112 0.018 3 7
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.054 0.018 1 2
H2O Water rOH 0.958 ±0.000 0.976 0.018 1 2
C3H6 Cyclopropane rCH 1.083   1.101 0.018 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.420 0.018 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.110 0.018 1 3
C4H8 cyclobutane rCH 1.091   1.109 0.018 1 6
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.828 0.018 1 3
C6H12 Cyclohexane rCH 1.093   1.111 0.018 1 13
C6H8 1,4-Cyclohexadiene rCH 1.100   1.118 0.018 1 11
CS carbon monosulfide rC#S 1.535   1.553 0.018 1 2
C6H5OH phenol rCH 1.082   1.100 0.018 4 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.110 0.018 3 9
CH3OCHO methyl formate rCH 1.086   1.104 0.018 1 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.109 0.018 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.106 0.018 5 6
C2 Carbon diatomic rC=C 1.243   1.261 0.019 1 2
C2H2 Acetylene rCH 1.063   1.082 0.019 1 3
CCl carbon monochloride rCCl 1.649   1.668 0.019 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.114 0.019 2 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.499 0.019 1 2
HO2 Hydroperoxy radical rOH 0.971   0.990 0.019 1 3
C4H10O Methyl propyl ether rCH 1.094   1.113 0.019 13 14
C3H4N2 1H-Imidazole rCH 1.079   1.098 0.019 7 8
CH4 Methane rCH 1.087 ±0.001 1.106 0.019 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.109 0.019 2 7
C5H10 2-Pentene, (Z)- rCH 1.092   1.111 0.019 1 2
C4H6 Cyclobutene rCH 1.083   1.102 0.019 1 5
AlC Aluminum carbide rC=Al 1.955   1.974 0.019 1 2
CH3OCHO methyl formate rCH 1.101   1.120 0.019 3 8
C4H10O Ethoxy ethane rCH 1.090   1.109 0.019 4 12
C6H6 Fulvene rCH 1.080 ±0.005 1.099 0.019 5 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.106 0.020 3 8
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.104 0.020 2 6
C3H4O Methylketene rCH 1.083   1.103 0.020 2 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.098 0.020 3 9
BrO Bromine monoxide rOBr 1.718   1.738 0.020 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.632 0.020 1 3
C3H4N2 1H-Imidazole rCH 1.078   1.098 0.020 5 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.110 0.020 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.115 0.020 1 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.098 0.020 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.111 0.020 1 3
C6H5OH phenol rCH 1.084   1.104 0.020 2 9
CH3CH2OH Ethanol rCH 1.088   1.108 0.020 1 5
HOCl hypochlorous acid rClO 1.691   1.711 0.021 1 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.083 0.021 4 5
C2H5N Aziridine rCH 1.083   1.104 0.021 3 5
C2H5N Aziridine rCH 1.084   1.105 0.021 3 6
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.157 0.021 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.111 0.021 9 11
CH3CH2CHO Propanal rCH 1.115   1.136 0.021 3 10
CH3CHO Acetaldehyde rCH 1.086   1.107 0.021 2 5
CH3CCH propyne rCH 1.060   1.081 0.021 3 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.111 0.021 1 2
CH2NN diazomethane rHC 1.075   1.096 0.021 1 4
C3H7SH 1-Propanethiol rCH 1.092   1.113 0.021 5 7
C3H4 cyclopropene rCH 1.088   1.109 0.021 1 6
CH2CHCl Ethene, chloro- rCH 1.079   1.101 0.022 2 5
C4H10O Methyl propyl ether rCH 1.099   1.121 0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.112 0.022 8 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.111 0.022 9 10
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.102 0.022 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.109 0.022 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.121 0.022 2 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.437 0.022 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.109 0.022 2 7
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.758 0.022 1 2
PCl phosphorus chloride rPCl 2.018   2.040 0.022 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.105 0.022 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.327 0.022 2 4
HF+ hydrogen fluoride cation rHF 1.014   1.037 0.022 1 2
C3H4 cyclopropene rCH 1.072   1.095 0.023 2 4
CH2CHF Ethene, fluoro- rCH 1.082   1.105 0.023 1 4
CCl2 dichloromethylene rCCl 1.711   1.734 0.023 1 2
DO Hydroxyl-d rDO 0.970   0.992 0.023 1 2
HOBr Hypobromous acid rOH 0.961   0.984 0.023 1 2
OH Hydroxyl radical rOH 0.970   0.992 0.023 1 2
H2Se Hydrogen selenide rHSe 1.460   1.483 0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.797 0.023 1 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.118 0.023 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.108 0.023 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.100 0.023 2 5
CH3CHO Acetaldehyde rCH 1.114   1.137 0.023 1 4
C4H10O Ethoxy ethane rCH 1.100   1.123 0.023 2 6
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.634 0.024 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.783 0.024 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.106 0.024 2 8
C3H4O Methylketene rCH 1.083   1.107 0.024 3 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.351 0.025 1 2
AlS Aluminum sulfide rAlS 2.029   2.054 0.025 1 2
BH3 boron trihydride rBH 1.190   1.215 0.025 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.317 0.025 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.536 0.025 1 2
C3O2 Carbon suboxide rC=O 1.146   1.171 0.025 2 4
CH3NHCH3 Dimethylamine rCH 1.084   1.109 0.025 3 9
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.632 0.025 1 2
SCl sulfur monochloride rSCl 1.975   2.001 0.025 1 2
C6H5OH phenol rCH 1.076   1.101 0.025 3 10
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.850 0.025 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.114 0.025 1 4
PS phosphorus sulfide rP=S 1.900   1.926 0.026 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.678 0.026 1 2
SH+ sulfur monohydride cation rHS 1.374   1.400 0.026 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.077 0.026 1 2
GeH germylidene rHGe 1.588   1.614 0.026 1 2
NH2CONH2 Urea rNH 0.998   1.024 0.026 4 8
SiH4 Silane rSiH 1.480 ±0.000 1.506 0.026 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.047 0.026 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.106 0.027 3 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.107 0.027 1 9
P2H4 H2PPH2 rPH 1.417   1.445 0.028 1 3
SH Mercapto radical rSH 1.341   1.369 0.028 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.126 0.028 3 5
SiH3Cl chlorosilane rSiH 1.475   1.503 0.028 1 3
SiH3F monofluorosilane rSiH 1.476   1.504 0.028 1 3
MgH magnesium monohydride rMgH 1.730   1.758 0.029 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.958 0.029 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.115 0.029 3 5
C2H3 vinyl rCH 1.085   1.114 0.029 2 4
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
SeO Selenium monoxide rSeO 1.639 ±0.001 1.668 0.029 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.122 0.029 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.478 0.029 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.777 0.030 1 3
AlO Aluminum monoxide rAlO 1.618   1.648 0.030 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.138 0.030 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.494 0.030 1 2
P2H4 H2PPH2 rPH 1.414   1.444 0.030 1 4
BeH beryllium monohydride rBeH 1.343   1.373 0.030 1 2
MgOH magnesium hydroxide rOH 0.940   0.970 0.030 1 3
B2 Boron diatomic rBB 1.590   1.621 0.031 1 2
NH Imidogen rNH 1.036   1.067 0.031 1 2
DS Mercapto-d rSD 1.341   1.372 0.031 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.466 0.031 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.660 0.031 1 2
C3H7N Cyclopropylamine rCH 1.080   1.112 0.032 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.529 0.032 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.065 0.032 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.052 0.032 1 3
C3O2 Carbon suboxide rC=C 1.251   1.283 0.032 1 2
OH- hydroxide anion rOH 0.964   0.996 0.032 1 2
MgOH magnesium hydroxide rMgO 1.767   1.799 0.032 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.094 0.033 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.611 0.034 1 5
PH phosphorus monohydride rPH 1.422   1.456 0.034 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.477 0.034 1 2
C4H10O Methyl propyl ether rCH 1.086   1.121 0.035 1 4
BeF Beryllium monofluoride rBeF 1.361   1.396 0.035 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.545 0.035 1 2
CH3CH2OH Ethanol rCH 1.086   1.121 0.035 2 8
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.681 0.035 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.460 0.036 1 2
SF Monosulfur monofluoride rSF 1.599   1.635 0.036 1 2
CH Methylidyne rCH 1.120   1.157 0.037 1 2
S2 Sulfur diatomic rS=S 1.889   1.926 0.037 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.352 0.037 1 2
C3H5 Allyl radical rCH 1.069   1.106 0.037 1 2
C4H4N2 Pyridazine rCH 1.064   1.101 0.037 1 5
Cl2+ chlorine diatomic cation rClCl 1.892   1.929 0.038 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.108 0.038 1 2
D2 Deuterium diatomic rDD 0.742   0.780 0.038 1 2
H2 Hydrogen diatomic rHH 0.741   0.780 0.038 1 2
HD Deuterium hydride rDH 0.741   0.780 0.038 1 2
C2H Ethynyl radical rCH 1.047   1.086 0.039 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.060 0.040 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.129 0.041 2 5
SiH Silylidyne rSiH 1.520   1.561 0.041 1 2
PO Phosphorus monoxide rP=O 1.476   1.517 0.042 1 2
Si2 Silicon diatomic rSiSi 2.246   2.289 0.043 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.174 0.044 1 2
PF phosphorus monofluoride rFP 1.593   1.637 0.045 1 2
BH Boron monohydride rBH 1.232   1.277 0.045 1 2
Li2 Lithium diatomic rLiLi 2.673   2.718 0.045 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.513 0.046 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.701 0.046 1 2
SSO Disulfur monoxide rS=O 1.456   1.504 0.048 1 2
SO Sulfur monoxide rS=O 1.481   1.529 0.048 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.462 0.048 1 2
SSO Disulfur monoxide rS=S 1.884   1.933 0.048 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.461 0.048 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.553 0.048 1 2
AlH aluminum monohydride rAlH 1.648   1.696 0.049 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.107 0.049 12 13
SiH3F monofluorosilane rSiF 1.595   1.644 0.049 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.605 0.051 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.483 0.052 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.587 0.053 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.655 0.053 1 2
SiF silicon monofluoride rSiF 1.604   1.658 0.053 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.775 0.054 1 2
PO- phosphorus monoxide anion rOP 1.540   1.597 0.057 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.648 0.058 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.647 0.061 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.462 0.062 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.608 0.063 1 4
PF+ phosphorus monofluoride cation rFP 1.500   1.563 0.063 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.706 0.065 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.755 0.066 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.473 0.069 1 4
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.159 0.078 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.692 0.094 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.282 0.242 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.389 0.302 1 2
C3H3NO Oxazole rCH 1.075   1.380 0.305 3 4
476 molecules.