National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XXH-bond dimers
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.017 -0.203 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.657 -0.088 1 2
LiO lithium oxide rLiO 1.688   1.602 -0.086 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.966 -0.085 1 2
Si2 Silicon diatomic rSiSi 2.246   2.162 -0.084 1 2
CuH Copper monohydride rCuH 1.463   1.412 -0.051 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.529 -0.047 11 15
As4 Arsenic tetramer rAsAs 2.435   2.389 -0.046 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.202 -0.044 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.519 -0.041 3 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.132 -0.039 1 2
C6H5OCH3 Anisole rCO 1.399   1.362 -0.037 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.436 -0.036 6 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.890 -0.036 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.090 -0.036 3 7
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.495 -0.035 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.741 -0.034 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
As2 Arsenic diatomic rAs#As 2.103   2.072 -0.031 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.348 -0.029 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.538 -0.023 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.348 -0.022 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.493 -0.022 4 5
C2H2O2 Ethanedial rCH 1.132   1.110 -0.022 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.144 -0.022 1 2
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.325 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.447 -0.020 1 2
C6H5OCH3 Anisole rCO 1.433   1.414 -0.019 7 8
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.331 -0.019 1 4
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.495 -0.019 1 8
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.427 -0.018 7 8
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.487 -0.018 1 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.351 -0.017 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.381 -0.017 1 3
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.095 -0.016 3 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.201 -0.016 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.497 -0.016 9 10
C5H9N Pentanenitrile rCC 1.478   1.462 -0.016 4 6
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.516 -0.015 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.335 -0.015 3 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.417 -0.015 4 6
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.091 -0.014 2 5
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
FO Oxygen monofluoride rFO 1.354   1.341 -0.013 1 2
C2H Ethynyl radical rC#C 1.217   1.204 -0.013 1 2
MgO magnesium oxide rMgO 1.749   1.736 -0.013 1 2
HOBr Hypobromous acid rBrO 1.834   1.821 -0.013 2 3
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.539 -0.012 9 12
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.253 -0.012 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.302 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C4H4N2 Succinonitrile rCC 1.561   1.549 -0.012 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.334 -0.011 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.698 -0.011 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.681 -0.011 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.931 -0.011 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.160 -0.011 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.208 -0.011 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
CH2NN diazomethane rC=N 1.300   1.290 -0.010 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.319 -0.010 1 7
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.416 -0.010 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.492 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.405 -0.010 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.508 -0.010 3 7
C5H12O Butane, 1-methoxy- rCO 1.415   1.405 -0.010 3 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.465 -0.010 3 4
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.010 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.727 -0.009 1 2
F2O Difluorine monoxide rFO 1.405   1.396 -0.009 1 2
C5H5N Pyridine rC:C 1.400   1.391 -0.009 2 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.340 -0.009 1 2
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.766 -0.008 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.424 -0.008 8 10
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.803 -0.007 1 3
C5H8 Cyclopentene rCC 1.518   1.511 -0.007 2 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.752 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.880 -0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
HClO4 perchloric acid rOH 0.980   0.973 -0.007 3 6
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.180 -0.007 1 3
SiN Silicon nitride rSiN 1.575   1.568 -0.007 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.466 -0.007 1 3
C3H6O Propylene oxide rCC 1.513   1.506 -0.007 2 6
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
SiC silicon monocarbide rCSi 1.722   1.715 -0.006 1 2
NF nitrogen fluoride rNF 1.317   1.311 -0.006 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.646 -0.006 1 2
CH3ONO Methyl nitrite rNO 1.398   1.392 -0.006 2 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.502 -0.006 2 6
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
NaLi lithium sodium rLiNa 2.889   2.884 -0.005 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.311 -0.005 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.406 -0.005 1 2
NO3 Nitrogen trioxide rNO 1.238   1.233 -0.005 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.350 -0.005 3 5
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
O2+ diatomic oxygen cation rOO 1.116   1.111 -0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
C3H4O Cyclopropanone rCC 1.575   1.570 -0.005 3 4
C4H4N2 Succinonitrile rCC 1.465   1.460 -0.005 1 3
CH3COCH2CH3 2-Butanone rCC 1.531   1.526 -0.005 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.508 -0.004 2 5
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.087 -0.004 3 9
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
BrO Bromine monoxide rOBr 1.718   1.714 -0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CP Carbon monophosphide rC#P 1.562   1.558 -0.004 1 2
GeF Germanium monofluoride rFGe 1.745   1.741 -0.004 1 2
OCSe Carbonyl selenide rC=O 1.159   1.155 -0.004 1 2
PN Phosphorus mononitride rP#N 1.491   1.487 -0.004 1 2
C2H2 Acetylene rC#C 1.203   1.199 -0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.088 -0.004 2 7
C3H4N2 1H-Pyrazole rCH 1.082   1.078 -0.004 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.354 -0.004 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.531 -0.003 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.084 -0.003 1 7
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.604 -0.003 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.003 2 6
N3 azide radical rNN 1.181   1.179 -0.003 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.140 -0.002 1 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
CN Cyano radical rC#N 1.172   1.169 -0.002 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.367 -0.002 1 5
C6H5OH phenol rC:C 1.398   1.396 -0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.064 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.027 -0.002 1 2
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
C7H16 heptane rCC 1.534   1.532 -0.002 1 2
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
CCl2O Phosgene rC=O 1.177   1.175 -0.002 1 2
ClCN chlorocyanogen rC#N 1.161   1.159 -0.002 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.386 -0.002 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
HS+ sulfur monohydride cation rSH 1.374   1.373 -0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.094 -0.001 4 9
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
CH3ONO Methyl nitrite rCO 1.437   1.436 -0.001 1 2
O2 Oxygen diatomic rO=O 1.208   1.206 -0.001 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.475 -0.001 5 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.523 -0.001 1 3
BO boron monoxide rB=O 1.205   1.204 -0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.563 -0.001 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
HNO3 Nitric acid rNO 1.406   1.405 -0.001 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.474 -0.001 1 2
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
LiOH lithium hydroxide rLiO 1.582   1.581 -0.000 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.091 -0.000 1 6
N2O3 Dinitrogen trioxide rN=O 1.202   1.202 -0.000 2 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.924 -0.000 1 3
C6H5OH phenol rCO 1.364   1.364 -0.000 1 7
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 -0.000 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 -0.000 1 2
CH3OCHO methyl formate rCO 1.437   1.437 -0.000 1 2
CH3OCHO methyl formate rCH 1.101   1.101 -0.000 3 8
CH3COCH2CH3 2-Butanone rCH 1.096   1.096 -0.000 1 7
CN- cyanide anion rC#N 1.177 ±0.004 1.177 -0.000 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.093 -0.000 4 10
CH2NN diazomethane rN=N 1.139   1.139 -0.000 2 3
H2CS Thioformaldehyde rC=S 1.611   1.611 -0.000 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.416 0.000 1 5
C4H10O Ethoxy ethane rCO 1.411   1.411 0.000 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.327 0.000 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.443 0.000 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
CH3CH2CHO Propanal rCH 1.115   1.115 0.000 3 10
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.361 0.000 1 2
C2H2O2 Ethanedial rCC 1.526   1.526 0.000 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.471 0.001 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.338 0.001 1 2
BeF Beryllium monofluoride rBeF 1.361   1.362 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C3H7SH 1-Propanethiol rCC 1.529   1.530 0.001 7 10
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
CH3CHO Acetaldehyde rCH 1.114   1.115 0.001 1 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.293 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
N2 Nitrogen diatomic rN#N 1.098   1.099 0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
C3H8 Propane rCH 1.096   1.097 0.001 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
C4H6 Cyclobutene rCH 1.083   1.084 0.001 1 5
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
C4H6 Cyclobutene rCH 1.094   1.095 0.001 3 7
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.578 0.001 1 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.548 0.002 1 2
C3H4O Methylketene rCH 1.083   1.085 0.002 2 5
BeH beryllium monohydride rBeH 1.343   1.344 0.002 1 2
BH3 boron trihydride rBH 1.190   1.192 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
CH3CH2CH2CH3 Butane rCC 1.531   1.533 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
P2 Phosphorus diatomic rP#P 1.893   1.895 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
CH3ONO Methyl nitrite rN=O 1.182   1.184 0.002 6 7
GeH germylidene rGeH 1.588   1.590 0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.339 0.002 3 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.002 1 2
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
AlN Aluminum nitride rN#Al 1.786   1.789 0.002 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.182 0.002 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.082 0.002 5 11
CH3CH(NH2)COOH Alanine rCC 1.544   1.546 0.002 3 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.093 0.003 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.003 5 8
C4H10O Ethoxy ethane rCC 1.517   1.520 0.003 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.517 0.003 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.003 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
C6H12 Cyclohexane rCH 1.093   1.096 0.003 1 13
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 4 7
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
C6H6 Fulvene rCH 1.078 ±0.005 1.081 0.003 3 9
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.473 0.003 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.513 0.003 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.467 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.093 0.003 9 11
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
CH2NN diazomethane rCH 1.075   1.078 0.003 1 4
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.465 0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.102 0.003 1 6
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
MgF Magnesium monofluoride rMgF 1.750   1.753 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
HNCO Isocyanic acid rC=O 1.164   1.168 0.004 3 4
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
C4H6O Cyclobutanone rCC 1.556   1.560 0.004 3 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.501 0.004 1 2
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.104 0.004 3 8
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.093 0.004 9 10
SO+ sulfur monoxide cation rO=S 1.424   1.428 0.004 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.096 0.004 3 6
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
P2H4 H2PPH2 rPH 1.417   1.421 0.004 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.004 2 7
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.411 0.004 2 3
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.099 0.004 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.475 0.005 1 2
SiH3F monofluorosilane rSiF 1.595   1.599 0.005 1 2
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
CH3OCHO methyl formate rCO 1.334   1.339 0.005 2 3
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.094 0.005 4 10
C4H10O Propane, 2-methoxy- rCO 1.422   1.427 0.005 5 14
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.101 0.005 1 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.171 0.005 2 3
BeS beryllium sulfide rBe=S 1.742   1.747 0.006 1 2
PF phosphorus monofluoride rFP 1.593   1.598 0.006 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
MgS magnesium sulfide rMgS 2.143   2.148 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.727 0.006 1 2
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.660 0.006 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.084 0.006 1 2
ClCN chlorocyanogen rCCl 1.629   1.635 0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.534 0.006 1 3
CH3COCH2CH3 2-Butanone rCH 1.093   1.099 0.006 3 12
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
C4H4N2 1,3-Diazine rC:N 1.328   1.334 0.006 2 6
DO Hydroxyl-d rDO 0.970   0.976 0.006 1 2
SiF silicon monofluoride rSiF 1.604   1.611 0.006 1 2
OH Hydroxyl radical rOH 0.970   0.976 0.006 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.007 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.115 0.007 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.517 0.007 2 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.085 0.007 3 8
P2H4 H2PPH2 rPH 1.414   1.421 0.007 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.093 0.007 1 5
PO Phosphorus monoxide rP=O 1.476   1.483 0.007 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.832 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
HS- mercapto anion rSH 1.343   1.351 0.008 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.474 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.422 0.008 1 2
BS boron sulfide rBS 1.609   1.617 0.008 1 2
AlC Aluminum carbide rC=Al 1.955   1.963 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
SF Monosulfur monofluoride rSF 1.599   1.608 0.009 1 2
NH Imidogen rNH 1.036   1.045 0.009 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.661 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.094 0.009 1 5
SSO Disulfur monoxide rS=O 1.456   1.465 0.009 1 2
AlO Aluminum monoxide rAlO 1.618   1.627 0.009 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.088 0.009 3 9
C4H6 Methylenecyclopropane rCC 1.457   1.466 0.009 2 5
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
CH3CH2O Ethoxy radical rCH 1.086   1.095 0.009 1 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.284 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.721 0.009 2 6
PH phosphorus monohydride rPH 1.422   1.432 0.010 1 2
C3H4O Methylketene rCH 1.083   1.093 0.010 3 6
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
HS Mercapto radical rSH 1.341   1.351 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.665 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
DS Mercapto-d rSD 1.341   1.351 0.010 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.403 0.010 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.470 0.010 1 2
CH Methylidyne rCH 1.120   1.131 0.011 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.413 0.011 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.565 0.011 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.527 0.011 10 13
C2 Carbon diatomic rC=C 1.243   1.253 0.011 1 2
PS phosphorus sulfide rP=S 1.900   1.911 0.011 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.522 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
BH Boron monohydride rBH 1.232   1.244 0.011 1 2
C5H8 Spiropentane rCC 1.470   1.481 0.011 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.658 0.012 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.502 0.012 8 14
HCl+ hydrogen chloride cation rHCl 1.315   1.326 0.012 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.563 0.012 3 6
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.608 0.012 1 3
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.888 0.013 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.525 0.013 2 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.678 0.013 1 2
C4H6O Cyclobutanone rCC 1.527   1.540 0.013 2 3
MgOH magnesium hydroxide rOH 0.940   0.953 0.013 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.272 0.014 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.035 0.014 1 2
AlH aluminum monohydride rAlH 1.648   1.662 0.015 1 2
PO- phosphorus monoxide anion rOP 1.540   1.555 0.015 1 2
MgH magnesium monohydride rMgH 1.730   1.745 0.015 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.643 0.015 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.363 0.015 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.735 0.015 2 5
KBr Potassium Bromide rKBr 2.821 ±0.000 2.836 0.016 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.820 0.016 8 9
SO Sulfur monoxide rS=O 1.481   1.497 0.016 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.550 0.016 1 2
BeCl beryllium monochloride rBeCl 1.797   1.813 0.016 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.520 0.016 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.447 0.016 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.601 0.016 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.180 0.016 1 2
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.729 0.016 1 4
HOCl hypochlorous acid rClO 1.691   1.708 0.017 1 3
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.430 0.017 1 2
AlS Aluminum sulfide rAlS 2.029   2.047 0.018 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.323 0.018 2 4
PF+ phosphorus monofluoride cation rFP 1.500   1.518 0.018 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.400 0.018 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.371 0.018 5 10
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.708 0.019 1 2
MgOH magnesium hydroxide rMgO 1.767   1.786 0.019 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.529 0.020 2 3
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.421 0.021 2 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.811 0.021 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.798 0.021 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.264 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.785 0.021 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.505 0.021 4 11
BCl boron monochloride rBCl 1.719 ±0.000 1.741 0.022 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.073 0.022 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.110 0.022 2 7
MgCl magnesium monochloride rMgCl 2.199   2.222 0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.912 0.023 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.530 0.023 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.953 0.023 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.562 0.023 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.568 0.023 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.634 0.024 1 2
SSO Disulfur monoxide rS=S 1.884   1.908 0.024 2 3
CCl2O Phosgene rCCl 1.737   1.761 0.024 2 3
CCl carbon monochloride rCCl 1.649   1.674 0.025 1 2
PCl phosphorus chloride rPCl 2.018   2.043 0.025 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.059 0.026 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.668 0.027 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.918 0.027 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.831 0.027 5 8
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.431 0.027 1 4
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.027 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.694 0.028 1 2
CCl2 dichloromethylene rCCl 1.711   1.739 0.028 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.639 0.028 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.995 0.028 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.049 0.029 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.017 0.029 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
C5H8O Cyclopentanone rCC 1.504   1.535 0.031 2 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.044 0.031 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
PCl5 Phosphorus pentachloride rPCl 2.124   2.157 0.033 1 5
CH3COCl Acetyl Chloride rCCl 1.798   1.833 0.035 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.055 0.035 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.641 0.038 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.800 0.038 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.099 0.040 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.644 0.046 1 2
Li2 Lithium diatomic rLiLi 2.673   2.721 0.048 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.025 0.049 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.798 0.051 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.147 0.066 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.662 0.069 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.785 0.071 1 3
CaC Calcium monocarbide rC#Ca 2.302   2.378 0.077 1 2
CaCl calcium monochloride rClCa 2.437   2.520 0.084 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.089 0.086 1 2
CaO Calcium monoxide rOCa 1.822   1.961 0.139 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.288 0.248 1 3
514 molecules.