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 LSDA/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.972 -0.107 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.504 -0.072 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.501 -0.059 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.417 -0.055 6 8
C6H5OCH3 Anisole rCO 1.399   1.346 -0.053 1 7
CaH Calcium monohydride rHCa 2.003 ±0.000 1.950 -0.052 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.485 -0.051 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.512 -0.049 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.471 -0.042 1 8
NaLi lithium sodium rLiNa 2.889   2.847 -0.042 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.223 -0.042 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.464 -0.041 1 5
C5H9N Pentanenitrile rCC 1.478   1.437 -0.041 4 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.476 -0.040 4 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.207 -0.039 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.492 -0.039 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.513 -0.038 9 12
C6H6 Fulvene rCH 1.130 ±0.030 1.092 -0.038 2 7
C6H5OCH3 Anisole rCO 1.433   1.397 -0.036 7 8
C4H4N2 Succinonitrile rCC 1.561   1.526 -0.035 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.342 -0.035 5 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.479 -0.035 3 9
ScH Scandium monohydride rHSc 1.775 ±0.000 1.742 -0.034 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.411 -0.034 7 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.480 -0.033 9 10
CH3COCl Acetyl Chloride rCC 1.506   1.474 -0.032 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.395 -0.031 1 2
C3H6O Propylene oxide rCC 1.513   1.482 -0.031 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.482 -0.030 2 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.566 -0.030 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.479 -0.029 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.442 -0.029 1 2
C7H16 heptane rCC 1.534   1.505 -0.029 1 2
F2 Fluorine diatomic rFF 1.412   1.384 -0.028 1 2
C9H8 Indene rCC 1.415 ±0.170 1.387 -0.028 1 2
C5H8 Cyclopentene rCC 1.518   1.490 -0.028 2 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.502 -0.028 1 3
C4H4N2 Succinonitrile rCC 1.465   1.437 -0.028 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.405 -0.027 8 10
CH3ONO Methyl nitrite rCO 1.437   1.410 -0.027 1 2
CH3CH2CHO Propanal rCC 1.509   1.483 -0.026 2 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.471 -0.026 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.389 -0.026 3 4
C3H7SH 1-Propanethiol rCC 1.529   1.504 -0.025 7 10
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.493 -0.025 3 7
C4H10O Methyl propyl ether rCO 1.413   1.389 -0.024 1 9
CH3CH2CH2CH3 Butane rCC 1.531   1.507 -0.024 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.326 -0.024 3 5
C4H10O Methyl propyl ether rCC 1.530   1.506 -0.024 5 13
CH2CHCH2CH3 1-Butene rCC 1.536   1.512 -0.024 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.501 -0.023 1 3
C3H4O Cyclopropanone rCC 1.575   1.552 -0.023 3 4
CH3CH2CHO Propanal rCC 1.523   1.500 -0.023 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.347 -0.023 1 2
C4H10O Ethoxy ethane rCC 1.517   1.494 -0.023 2 4
FO Oxygen monofluoride rFO 1.354   1.331 -0.023 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.444 -0.022 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.453 -0.022 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.492 -0.022 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.389 -0.022 1 2
C2H2O2 Ethanedial rCC 1.526   1.505 -0.021 1 2
MgO magnesium oxide rMgO 1.749   1.728 -0.021 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.544 -0.021 3 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.921 -0.021 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.455 -0.020 3 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.330 -0.020 1 4
C4H6 Cyclobutene rCC 1.517   1.497 -0.020 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.451 -0.020 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.379 -0.019 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.457 -0.019 5 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.349 -0.019 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.444 -0.019 2 3
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.019 1 2
C4H10O Methyl propyl ether rCC 1.516   1.497 -0.019 10 13
C5H5N Pyridine rC:C 1.400   1.382 -0.018 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.327 -0.018 1 2
As4 Arsenic tetramer rAsAs 2.435   2.417 -0.018 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.484 -0.018 1 2
C4H6O Cyclobutanone rCC 1.556   1.538 -0.018 3 5
LiOH lithium hydroxide rLiO 1.582   1.564 -0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.399 -0.017 1 5
CH3OCHO methyl formate rCO 1.437   1.420 -0.017 1 2
CH2NN diazomethane rC=N 1.300   1.283 -0.017 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.004 -0.017 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.154 -0.017 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.454 -0.016 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.329 -0.016 2 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.345 -0.016 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.696 -0.016 2 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.528 -0.016 3 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.313 -0.016 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.788 -0.016 8 9
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.298 -0.016 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.454 -0.016 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.100 -0.015 2 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.531 -0.015 1 2
C6H5OH phenol rCO 1.364   1.349 -0.015 1 7
C4H10O Ethoxy ethane rCO 1.411   1.396 -0.015 1 2
C7H16 heptane rCH 1.121 ±0.007 1.106 -0.015 1 8
NF nitrogen fluoride rNF 1.317   1.302 -0.015 1 2
BrO Bromine monoxide rOBr 1.718   1.703 -0.015 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.872 -0.015 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.919 -0.015 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
HOBr Hypobromous acid rBrO 1.834   1.819 -0.015 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.478 -0.015 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.490 -0.015 1 2
AlN Aluminum nitride rN#Al 1.786   1.772 -0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.514 -0.014 1 3
F2O Difluorine monoxide rFO 1.405   1.391 -0.014 1 2
MgS magnesium sulfide rMgS 2.143   2.128 -0.014 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.912 -0.013 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.503 -0.013 10 13
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.777 -0.013 1 3
LiO lithium oxide rLiO 1.688   1.675 -0.013 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.477 -0.013 8 14
C2H Ethynyl radical rC#C 1.217   1.204 -0.013 1 2
ClCN chlorocyanogen rCCl 1.629   1.616 -0.013 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.707 -0.013 2 5
CH3CH2CH2CH3 Butane rCH 1.117   1.104 -0.013 1 5
As2 Arsenic diatomic rAs#As 2.103   2.090 -0.012 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.337 -0.012 1 2
C4H10O Methyl propyl ether rCO 1.408   1.396 -0.012 9 10
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.207 -0.012 1 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.915 -0.011 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.913 -0.011 1 3
C4H6O Cyclobutanone rCC 1.527   1.516 -0.011 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.698 -0.011 1 3
C6H5OH phenol rC:C 1.398   1.387 -0.011 1 2
C2H2O2 Ethanedial rCH 1.132   1.121 -0.011 1 3
C3H6 Cyclopropane rCC 1.501   1.490 -0.011 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.541 -0.010 3 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.306 -0.010 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.101 -0.010 3 4
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.520 -0.010 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.970 -0.010 6 8
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
Br2 Bromine diatomic rBrBr 2.281   2.272 -0.009 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.096 -0.009 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.100 -0.009 2 8
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.866 -0.009 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.379 -0.008 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.711 -0.008 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.414 -0.008 5 14
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.096 -0.008 1 7
C10H8 naphthalene rC:C 1.410   1.402 -0.008 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.259 -0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.194 -0.008 2 4
H2CS Thioformaldehyde rC=S 1.611   1.603 -0.007 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.217 -0.007 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.147 -0.007 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.348 -0.007 3 5
CCl carbon monochloride rCCl 1.649   1.642 -0.007 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.770 -0.007 1 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.502 -0.007 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
SiN Silicon nitride rSiN 1.575   1.569 -0.006 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.451 -0.006 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.798 -0.006 5 8
O2+ diatomic oxygen cation rOO 1.116   1.110 -0.006 1 2
C5H5N Pyridine rC:C 1.390   1.384 -0.006 3 5
C5H8 Ethenylcyclopropane rCH 1.099   1.093 -0.006 1 6
CN Cyano radical rC#N 1.172   1.166 -0.006 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.758 -0.005 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.558 -0.005 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.158 -0.005 1 2
BeCl beryllium monochloride rBeCl 1.797   1.792 -0.005 1 2
CH3OCHO methyl formate rCO 1.334   1.329 -0.005 2 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.687 -0.005 1 2
HOCl hypochlorous acid rClO 1.691   1.686 -0.005 1 3
SiC silicon monocarbide rC-Si 1.722   1.717 -0.005 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.137 -0.005 1 3
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.755 -0.004 1 2
HNO3 Nitric acid rNO 1.406   1.402 -0.004 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.173 -0.004 1 2
B2H6 Diborane rBH 1.200   1.196 -0.004 1 5
CH3COCl Acetyl Chloride rC=O 1.187   1.183 -0.004 1 3
CP Carbon monophosphide rC#P 1.562   1.558 -0.004 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.120 -0.004 1 5
C5H8 Spiropentane rCC 1.470   1.466 -0.004 1 2
NO+ nitric oxide cation rN=O 1.066   1.062 -0.004 1 2
BeO beryllium oxide rBe=O 1.331   1.327 -0.004 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.133 -0.003 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.179 -0.003 6 7
BeS beryllium sulfide rBe=S 1.742   1.738 -0.003 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.771 -0.003 1 2
O2 Oxygen diatomic rO=O 1.208   1.204 -0.003 1 2
CH2NN diazomethane rN=N 1.139   1.136 -0.003 2 3
C5H10 2-Pentene, (E)- rCC 1.484   1.481 -0.003 4 11
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.334 -0.003 1 2
C2H2 Acetylene rC#C 1.203   1.200 -0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.095 -0.003 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.326 -0.002 2 6
NS+ nitrogen sulfide cation rNS 1.440   1.438 -0.002 1 2
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.002 1 2
CCl2O Phosgene rCCl 1.737   1.735 -0.002 2 3
CH3ONO Methyl nitrite rNO 1.398   1.396 -0.002 2 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.335 -0.002 3 5
BeF Beryllium monofluoride rBeF 1.361   1.360 -0.001 1 2
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
CH3ONO Methyl nitrite rCH 1.102   1.101 -0.001 1 4
ClCN chlorocyanogen rC#N 1.161   1.160 -0.001 2 3
OCSe Carbonyl selenide rC=O 1.159   1.158 -0.001 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.809 -0.001 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 -0.000 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.258 -0.000 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.166 -0.000 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.100 -0.000 5 11
AlC Aluminum carbide rC=Al 1.955   1.955 -0.000 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.128 -0.000 1 2
CCl2 dichloromethylene rCCl 1.711   1.711 -0.000 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.798 0.000 1 4
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
CCl2O Phosgene rC=O 1.177   1.177 0.000 1 2
C3H3NO Oxazole rCO 1.357   1.358 0.000 1 5
SCl sulfur monochloride rSCl 1.975   1.976 0.000 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.736 0.000 1 2
BO boron monoxide rB=O 1.205   1.205 0.001 1 2
PN Phosphorus mononitride rP#N 1.491   1.491 0.001 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.088 0.001 11 12
BS boron sulfide rBS 1.609   1.610 0.001 1 2
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
CH2CHCl Ethene, chloro- rCH 1.090   1.091 0.001 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.629 0.001 1 2
BF3 Borane, trifluoro- rBF 1.307   1.308 0.001 1 2
P2 Phosphorus diatomic rP#P 1.893   1.895 0.001 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.349 0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.091 0.001 1 3
CH3CH2CHO Propanal rCH 1.105   1.107 0.002 2 8
CS carbon monosulfide rC#S 1.535   1.537 0.002 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.776 0.002 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.469 0.002 1 2
CH2 Methylene rCH 1.085   1.088 0.003 1 2
AlO Aluminum monoxide rAlO 1.618   1.620 0.003 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.093 0.003 1 7
C2 Carbon diatomic rC=C 1.243   1.245 0.003 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.356 0.003 5 10
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.103 0.003 3 6
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.003 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.610 0.003 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.169 0.003 2 3
HClO4 perchloric acid rHO 0.980   0.983 0.003 3 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.476 0.003 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.538 0.003 1 2
HNCO Isocyanic acid rC=O 1.164   1.167 0.003 3 4
Cl2 Chlorine diatomic rClCl 1.988   1.991 0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.766 0.004 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
C3H4N2 1H-Pyrazole rCH 1.082   1.086 0.004 1 2
CH3ONO Methyl nitrite rCH 1.090   1.094 0.004 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.081 0.004 1 2
CH3CH2SH ethanethiol rCH 1.095   1.099 0.004 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.091 0.004 1 7
LiH Lithium Hydride rLiH 1.595 ±0.000 1.599 0.004 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.092 0.004 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.087 0.004 5 6
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
CH3NO3 Methyl nitrate rCH 1.095   1.100 0.005 5 8
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.091 0.005 3 7
SF Monosulfur monofluoride rSF 1.599   1.604 0.005 1 2
C6H12 Cyclohexane rCH 1.101   1.106 0.005 1 7
C3H4N2 1H-Pyrazole rCH 1.080   1.085 0.005 3 4
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
CH3NC methyl isocyanide rCH 1.094   1.099 0.005 1 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.480 0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.102 0.005 5 6
CH2CO Ketene rCH 1.083   1.088 0.005 1 4
PS phosphorus sulfide rP=S 1.900   1.906 0.006 1 2
C4H10O Methyl propyl ether rCH 1.093   1.099 0.006 5 6
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.831 0.006 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.583 0.006 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.104 0.006 2 6
C4H10O Ethoxy ethane rCH 1.092   1.098 0.006 4 10
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.486 0.006 1 2
C3H8 Propane rCH 1.096   1.103 0.007 1 4
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
C4H6 Cyclobutene rCH 1.094   1.101 0.007 3 7
C4H8 cyclobutane rCH 1.093   1.100 0.007 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.097 0.007 2 5
C4H8 cyclobutane rCH 1.091   1.098 0.007 1 6
C4H10O Methyl propyl ether rCH 1.091   1.098 0.007 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.100 0.008 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
CH3CH2SH ethanethiol rCH 1.092   1.100 0.008 1 5
C6H12 Cyclohexane rCH 1.093   1.101 0.008 1 13
C6H8 1,4-Cyclohexadiene rCH 1.100   1.108 0.008 1 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.100 0.008 3 9
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.620 0.008 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.451 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH3OCHO methyl formate rCH 1.101   1.109 0.008 3 8
C4H10O Methyl propyl ether rCH 1.094   1.102 0.008 13 14
CH3OCHO methyl formate rCH 1.086   1.094 0.008 1 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.101 0.009 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.099 0.009 2 7
CH3NO3 Methyl nitrate rCH 1.088   1.097 0.009 5 6
CH3CH2SH ethanethiol rCH 1.090   1.099 0.009 2 7
C6H5OH phenol rCH 1.082   1.091 0.009 4 11
C4H10O Ethoxy ethane rCH 1.090   1.099 0.009 4 12
C2H5F fluoroethane rCH 1.095 ±0.007 1.104 0.009 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.099 0.009 1 4
BH3 boron trihydride rBH 1.190   1.199 0.009 1 2
C4H6 Cyclobutene rCH 1.083   1.092 0.009 1 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.042 0.009 1 4
C2H5N Aziridine rCH 1.084   1.093 0.009 3 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 8
C2H5N Aziridine rCH 1.083   1.092 0.009 3 5
CH3CH2CHO Propanal rCH 1.115   1.125 0.010 3 10
C3H4O Methylketene rCH 1.083   1.093 0.010 2 5
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.100 0.010 9 11
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.676 0.010 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.030 0.010 1 2
C4H10O Methyl propyl ether rCH 1.099   1.109 0.010 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.101 0.010 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.101 0.010 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.520 0.010 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.088 0.010 3 9
C3H7SH 1-Propanethiol rCH 1.090   1.101 0.011 8 10
CH3CHO Acetaldehyde rCH 1.086   1.097 0.011 2 5
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.100 0.011 9 10
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
CH2NN diazomethane rHC 1.075   1.086 0.011 1 4
C3H7SH 1-Propanethiol rCH 1.092   1.103 0.011 5 7
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.011 4 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.011 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.031 0.011 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.091 0.011 2 6
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.011 2 7
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
SO+ sulfur monoxide cation rO=S 1.424   1.436 0.012 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.099 0.012 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.426 0.012 1 2
C4H10O Ethoxy ethane rCH 1.100   1.112 0.012 2 6
C3H4 cyclopropene rCH 1.072   1.084 0.012 2 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.904 0.012 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.519 0.012 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
SiH3F monofluorosilane rSiF 1.595   1.607 0.013 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.930 0.013 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.493 0.013 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.340 0.013 1 2
HO2 Hydroperoxy radical rOH 0.971   0.984 0.013 1 3
PO Phosphorus monoxide rP=O 1.476   1.489 0.013 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.930 0.014 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.306 0.014 1 2
P2H4 H2PPH2 rPH 1.417   1.431 0.014 1 3
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.144 0.014 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.103 0.014 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.568 0.014 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.511 0.014 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.096 0.014 2 8
C3H4O Methylketene rCH 1.083   1.097 0.014 3 6
GeH germylidene rHGe 1.588   1.602 0.014 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.429 0.014 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.319 0.014 2 4
H2Se Hydrogen selenide rHSe 1.460   1.474 0.014 1 2
HS+ sulfur monohydride cation rHS 1.374   1.389 0.015 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.099 0.015 3 9
OH Hydroxyl radical rOH 0.970   0.984 0.015 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.667 0.015 1 2
SiF silicon monofluoride rSiF 1.604   1.620 0.015 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.736 0.015 1 2
HOBr Hypobromous acid rOH 0.961   0.976 0.015 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.417 0.015 1 4
S2 Sulfur diatomic rS=S 1.889   1.904 0.015 1 2
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
BeH beryllium monohydride rBeH 1.343   1.358 0.015 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.526 0.015 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.611 0.015 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.661 0.015 1 2
SiH3Cl chlorosilane rSiH 1.475   1.490 0.015 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
C6H5OH phenol rCH 1.076   1.092 0.016 3 10
P2H4 H2PPH2 rPH 1.414   1.430 0.016 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.114 0.016 3 5
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.481 0.017 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.730 0.017 1 4
C4H4N2 1,3-Diazine rCH 1.079   1.096 0.017 3 9
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.292 0.017 1 2
HS Mercapto radical rSH 1.341   1.358 0.017 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.292 0.017 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.103 0.017 3 5
NH2CONH2 Urea rNH 0.998   1.015 0.018 4 8
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.097 0.018 1 9
SSO Disulfur monoxide rS=O 1.456   1.474 0.018 1 2
NH Imidogen rNH 1.036   1.054 0.018 1 2
SO Sulfur monoxide rS=O 1.481   1.499 0.018 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.552 0.018 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.765 0.018 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.126 0.018 1 5
PO- phosphorus monoxide anion rOP 1.540   1.558 0.018 1 2
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
C3H7N Cyclopropylamine rCH 1.080   1.100 0.020 1 2
SSO Disulfur monoxide rS=S 1.884   1.904 0.020 2 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.020 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.662 0.021 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.521 0.021 1 2
MgOH magnesium hydroxide rMgO 1.767   1.789 0.022 1 2
CH3CH2OH Ethanol rCH 1.086   1.108 0.022 2 8
D2 Deuterium diatomic rDD 0.742   0.764 0.023 1 2
BH Boron monohydride rBH 1.232   1.255 0.023 1 2
H2 Hydrogen diatomic rHH 0.741   0.764 0.023 1 2
HD Deuterium hydride rDH 0.741   0.764 0.023 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.454 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
MgOH magnesium hydroxide rOH 0.940   0.963 0.023 1 3
C4H10O Methyl propyl ether rCH 1.086   1.109 0.023 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.610 0.025 1 3
SiH Silylidyne rSiH 1.520   1.545 0.025 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.426 0.026 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.572 0.027 1 4
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.028 1 3
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.718 0.029 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.568 0.029 1 5
N(CH3)3 Trimethylamine rCH 1.088   1.118 0.030 2 5
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.436 0.032 1 4
AlH aluminum monohydride rAlH 1.648   1.680 0.032 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.538 0.034 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.097 0.039 12 13
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.646 0.043 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.648 0.050 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.255 0.215 1 3
C3H3NO Oxazole rCH 1.075   1.376 0.301 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.389 0.302 1 2
456 molecules.