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 mPW1PW91/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.961 -0.091 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.659 -0.086 1 2
As4 Arsenic tetramer rAsAs 2.435   2.367 -0.068 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.469 -0.061 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.522 -0.054 11 15
CuH Copper monohydride rHCu 1.463   1.414 -0.049 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.512 -0.048 3 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.124 -0.047 1 2
C6H5OCH3 Anisole rCO 1.399   1.354 -0.045 1 7
As2 Arsenic diatomic rAs#As 2.103   2.058 -0.045 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.201 -0.045 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.471 -0.044 4 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.123 -0.043 1 2
F2 Fluorine diatomic rFF 1.412   1.372 -0.040 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.496 -0.040 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.433 -0.039 6 8
ScH Scandium monohydride rHSc 1.775 ±0.000 1.739 -0.037 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.890 -0.036 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.342 -0.035 5 7
HOBr Hypobromous acid rBrO 1.834   1.801 -0.033 2 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.911 -0.031 1 2
C6H5OCH3 Anisole rCO 1.433   1.405 -0.028 7 8
CH3ONO Methyl nitrite rNO 1.398   1.370 -0.028 2 6
FO Oxygen monofluoride rFO 1.354   1.326 -0.028 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.342 -0.028 1 2
F2O Difluorine monoxide rFO 1.405   1.378 -0.027 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.748 -0.026 1 3
LiCl- lithium chloride anion rLiCl 2.180   2.154 -0.026 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.489 -0.025 3 9
C2H5F fluoroethane rCF 1.398 ±0.007 1.373 -0.025 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.325 -0.025 1 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.489 -0.025 1 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.786 -0.024 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.408 -0.024 4 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.321 -0.024 1 2
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.482 -0.023 1 5
C9H8 Indene rCC 1.415 ±0.170 1.392 -0.023 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.242 -0.023 1 2
HNO3 Nitric acid rNO 1.406   1.383 -0.023 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.957 -0.023 6 8
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.737 -0.022 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.491 -0.022 9 10
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.015 -0.022 1 2
C5H9N Pentanenitrile rCC 1.478   1.457 -0.021 4 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
C4H4N2 Succinonitrile rCC 1.561   1.540 -0.021 1 2
HO2 Hydroperoxy radical rOO 1.331   1.310 -0.021 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.348 -0.021 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.531 -0.020 9 12
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.576 -0.020 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.914 -0.020 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.511 -0.020 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.905 -0.020 1 4
C4H4N2 1,3-Diazine rC:N 1.350   1.331 -0.019 3 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.905 -0.019 1 3
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.426 -0.019 7 8
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.717 -0.019 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.690 -0.019 1 3
BrO Bromine monoxide rOBr 1.718   1.699 -0.019 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.673 -0.019 1 2
MgO magnesium oxide rMgO 1.749   1.730 -0.019 1 2
Br2 Bromine diatomic rBrBr 2.281   2.263 -0.018 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.397 -0.018 3 4
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.479 -0.018 1 2
NF nitrogen fluoride rNF 1.317   1.300 -0.017 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.409 -0.017 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.502 -0.016 3 7
C4H10O Methyl propyl ether rCO 1.413   1.397 -0.016 1 9
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
P2+ phosphorus dimer cation rPP 1.986   1.970 -0.016 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.515 -0.015 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.460 -0.015 3 4
N(CH3)3 Trimethylamine rCH 1.109   1.094 -0.015 2 8
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.204 -0.015 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.593 -0.014 1 2
C3H4O Cyclopropanone rCC 1.575   1.561 -0.014 3 4
CH2NN diazomethane rC=N 1.300   1.286 -0.014 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.331 -0.014 2 3
C2H Ethynyl radical rC#C 1.217   1.203 -0.014 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.315 -0.014 1 7
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.397 -0.014 1 2
C5H8 Cyclopentene rCC 1.518   1.504 -0.014 2 4
O2+ diatomic oxygen cation rOO 1.116   1.103 -0.014 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.732 -0.013 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.301 -0.013 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.427 -0.013 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.389 -0.013 1 4
C3H6O Propylene oxide rCC 1.513   1.500 -0.013 2 6
C5H5N Pyridine rC:C 1.400   1.387 -0.013 2 5
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.461 -0.012 1 3
O2 Oxygen diatomic rO=O 1.208   1.195 -0.012 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.078 -0.012 1 3
C3H4N2 1H-Imidazole rCN 1.382   1.370 -0.012 1 5
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.304 -0.012 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.500 -0.012 2 5
CH3ONO Methyl nitrite rCO 1.437   1.426 -0.011 1 2
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
CH3COCl Acetyl Chloride rCC 1.506   1.495 -0.011 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.497 -0.011 2 6
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.125 -0.011 1 2
HClO4 perchloric acid rHO 0.980   0.969 -0.011 3 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.377 -0.011 1 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.524 -0.011 1 2
CH3OCHO methyl formate rCO 1.437   1.426 -0.011 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.710 -0.011 1 2
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.422 -0.010 8 10
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
BeO beryllium oxide rBe=O 1.331   1.321 -0.010 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.407 -0.009 1 5
C7H16 heptane rCC 1.534   1.525 -0.009 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.493 -0.009 1 2
C4H4N2 Succinonitrile rCC 1.465   1.456 -0.009 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.515 -0.009 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.193 -0.009 2 4
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.009 1 2
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
PN Phosphorus mononitride rP#N 1.491   1.482 -0.009 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.009 1 2
C6H5OH phenol rCO 1.364   1.356 -0.008 1 7
C4H10O Ethoxy ethane rCO 1.411   1.403 -0.008 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.162 -0.008 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.179 -0.008 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
BH+ boron monohydride cation rHB 1.215   1.207 -0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.151 -0.008 1 2
P2 Phosphorus diatomic rP#P 1.893   1.886 -0.008 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.817 -0.008 1 2
N3 azide radical rNN 1.181   1.174 -0.007 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.357 -0.007 8 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.558 -0.007 3 4
H2CS Thioformaldehyde rC=S 1.611   1.603 -0.007 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.285 -0.007 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.261 -0.007 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.371 -0.007 3 9
NO+ nitric oxide cation rN=O 1.066   1.059 -0.007 1 2
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.442 -0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
C4H10O Methyl propyl ether rCC 1.530   1.524 -0.006 5 13
SH+ sulfur monohydride cation rHS 1.374   1.368 -0.006 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.157 -0.006 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.094 -0.006 5 11
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.081 -0.006 11 12
BN boron nitride rB=N 1.325   1.319 -0.006 1 2
CN Cyano radical rC#N 1.172   1.166 -0.006 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.261 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
C3H7SH 1-Propanethiol rCC 1.529   1.523 -0.006 7 10
C4H6 Cyclobutene rCC 1.517   1.511 -0.006 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
MgS magnesium sulfide rMgS 2.143   2.137 -0.006 1 2
C6H5OH phenol rC:C 1.398   1.392 -0.006 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.437 -0.006 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.474 -0.006 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.460 -0.006 2 3
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
GeH germylidene rHGe 1.588   1.583 -0.005 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.137 -0.005 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.417 -0.005 5 14
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.707 -0.005 2 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.072 -0.005 1 2
HOCl hypochlorous acid rClO 1.691   1.686 -0.005 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.085 -0.005 1 7
CH3CH(NH2)COOH Alanine rCC 1.544   1.539 -0.005 3 4
C4H6O Cyclobutanone rCC 1.556   1.551 -0.005 3 5
C2H2 Acetylene rC#C 1.203   1.198 -0.005 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.111 -0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
CH2NN diazomethane rN=N 1.139   1.134 -0.005 2 3
PF5 Phosphorus pentafluoride rFP 1.577   1.572 -0.005 1 5
C4H4N2 1,3-Diazine rCH 1.087   1.083 -0.004 1 7
C4H10O Methyl propyl ether rCH 1.107   1.103 -0.004 10 11
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.637 -0.004 1 3
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
SO+ sulfur monoxide cation rO=S 1.424   1.420 -0.004 1 2
C4H10O Ethoxy ethane rCC 1.517   1.513 -0.004 2 4
C4H10O Methyl propyl ether rCO 1.408   1.404 -0.004 9 10
C3H4N2 1H-Pyrazole rCH 1.082   1.078 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.510 -0.004 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.672 -0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.220 -0.004 1 2
ClCN chlorocyanogen rC#N 1.161   1.157 -0.004 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.410 -0.004 1 2
ClCN chlorocyanogen rCCl 1.629   1.625 -0.004 1 2
CCl2O Phosgene rC=O 1.177   1.173 -0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.079 -0.004 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
C6H12 Cyclohexane rCH 1.101   1.098 -0.003 1 7
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
BO boron monoxide rB=O 1.205   1.201 -0.003 1 2
B2H6 Diborane rBH 1.320   1.317 -0.003 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.077 -0.003 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.094 -0.003 5 6
SF Monosulfur monofluoride rSF 1.599   1.597 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.915 -0.003 1 2
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
CH3ONO Methyl nitrite rN=O 1.182   1.179 -0.003 6 7
CH3OCHO methyl formate rCO 1.334   1.331 -0.003 2 3
CH2CO Ketene rC=O 1.162   1.159 -0.003 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.772 -0.002 1 2
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.915 -0.002 1 2
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
N2 Nitrogen diatomic rN#N 1.098   1.096 -0.002 1 2
PS phosphorus sulfide rP=S 1.900   1.898 -0.002 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.626 -0.002 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.077 -0.002 3 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.644 -0.002 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.508 -0.002 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.434 -0.002 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.175 -0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.461 -0.002 2 3
BF3 Borane, trifluoro- rBF 1.307   1.306 -0.001 1 2
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.527 -0.001 1 3
CH3CH2CHO Propanal rCH 1.115   1.114 -0.001 3 10
CH3OCHO methyl formate rCH 1.101   1.100 -0.001 3 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.789 -0.001 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.336 -0.001 3 5
C3H6 Cyclopropane rCC 1.501   1.500 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.114   1.113 -0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.094 -0.001 2 6
H2Se Hydrogen selenide rHSe 1.460   1.460 -0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 -0.000 1 3
C5H5N Pyridine rC:C 1.390   1.390 -0.000 3 5
HNCO Isocyanic acid rC=O 1.164   1.163 -0.000 3 4
C4H8 cyclobutane rCH 1.093   1.093 -0.000 1 5
CHClCCl2 Trichloroethylene rCCl 1.720   1.720 -0.000 2 5
C3H8 Propane rCH 1.096   1.096 -0.000 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.804 -0.000 8 9
CO Carbon monoxide rC#O 1.128 ±0.000 1.128 -0.000 1 2
C4H6 Cyclobutene rCH 1.094   1.094 -0.000 3 7
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
AlN Aluminum nitride rN#Al 1.786   1.786 0.000 1 2
D2 Deuterium diatomic rDD 0.742   0.742 0.000 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 0.000 1 11
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
HD Deuterium hydride rDH 0.741   0.742 0.000 1 2
SSO Disulfur monoxide rS=O 1.456   1.457 0.000 1 2
HO2 Hydroperoxy radical rOH 0.971   0.971 0.000 1 3
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 0.000 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.192 0.000 2 4
BeF Beryllium monofluoride rBeF 1.361   1.361 0.000 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.079 0.000 7 8
C4H10O Ethoxy ethane rCH 1.092   1.092 0.000 4 10
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 0.000 3 8
C4H10O Methyl propyl ether rCC 1.516   1.517 0.001 10 13
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.093 0.001 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.361 0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.565 0.001 1 2
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
BeS beryllium sulfide rBe=S 1.742   1.742 0.001 1 2
C4H6 Cyclobutene rCH 1.083   1.084 0.001 1 5
PO Phosphorus monoxide rP=O 1.476   1.477 0.001 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
C4H10O Methyl propyl ether rCH 1.094   1.095 0.001 13 14
CHONH2 formamide rNH 1.001   1.002 0.001 3 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.085 0.001 2 6
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
C3H4N2 1H-Imidazole rCH 1.078   1.079 0.001 5 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.001 4 5
CS carbon monosulfide rC#S 1.535   1.536 0.001 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.989 0.001 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.329 0.001 2 6
C6H12 Cyclohexane rCH 1.093   1.095 0.001 1 13
LiOH lithium hydroxide rLiO 1.582   1.583 0.002 1 2
C4H10O Methyl propyl ether rCH 1.091   1.093 0.002 5 8
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.893 0.002 1 2
C4H10O Methyl propyl ether rCH 1.099   1.101 0.002 1 2
P2H4 H2PPH2 rPH 1.417   1.419 0.002 1 3
AlO Aluminum monoxide rAlO 1.618   1.620 0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.553 0.002 3 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.094 0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.092 0.002 9 11
HOBr Hypobromous acid rOH 0.961   0.963 0.002 1 2
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
KBr Potassium Bromide rKBr 2.821 ±0.000 2.823 0.002 1 2
C2H5N Aziridine rCH 1.083   1.085 0.002 3 5
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
C3H3NO Oxazole rCO 1.357   1.360 0.002 1 5
SiF silicon monofluoride rSiF 1.604   1.607 0.002 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.657 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
AlS Aluminum sulfide rAlS 2.029   2.031 0.002 1 2
C6H5OH phenol rCH 1.084   1.086 0.002 2 9
SiH3F monofluorosilane rSiF 1.595   1.597 0.002 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.588 0.003 1 3
C4H10O Ethoxy ethane rCH 1.100   1.103 0.003 2 6
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.092 0.003 9 10
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.890 0.003 1 2
BS boron sulfide rBS 1.609   1.612 0.003 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.169 0.003 2 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.278 0.004 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.520 0.004 10 13
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.781 0.004 1 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
SiS silicon monosulfide rSiS 1.929 ±0.000 1.933 0.004 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.262 0.004 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.767 0.004 1 3
NH Imidogen rNH 1.036   1.040 0.004 1 2
CHONH2 formamide rNH 1.001   1.005 0.004 3 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.004 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.468 0.004 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.693 0.004 1 2
SCl sulfur monochloride rSCl 1.975   1.979 0.004 1 2
P2H4 H2PPH2 rPH 1.414   1.418 0.004 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.484 0.004 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.462 0.005 2 5
HCl+ hydrogen chloride cation rHCl 1.315   1.319 0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
SH Mercapto radical rSH 1.341   1.346 0.005 1 2
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
AlC Aluminum carbide rC=Al 1.955   1.960 0.005 1 2
S2 Sulfur diatomic rS=S 1.889   1.894 0.005 1 2
C4H6O Cyclobutanone rCC 1.527   1.532 0.005 2 3
SO Sulfur monoxide rS=O 1.481   1.486 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.087 0.005 2 8
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.113 0.005 1 5
AsH3 Arsine rHAs 1.511 ±0.000 1.516 0.005 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.495 0.005 8 14
C2H5F fluoroethane rCC 1.505 ±0.007 1.510 0.005 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.332 0.006 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.076 0.006 1 2
PO- phosphorus monoxide anion rOP 1.540   1.546 0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
SSO Disulfur monoxide rS=S 1.884   1.890 0.006 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.093 0.006 1 2
C5H8 Spiropentane rCC 1.470   1.476 0.006 1 2
BeH beryllium monohydride rBeH 1.343   1.349 0.006 1 2
CCl2O Phosgene rCCl 1.737   1.743 0.006 2 3
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.881 0.006 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.131 0.007 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
SiF4 Silicon tetrafluoride rSiF 1.554   1.561 0.007 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.597 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
LiO lithium oxide rLiO 1.688   1.696 0.008 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.505 0.008 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.806 0.008 1 4
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
C4H4N2 1,3-Diazine rCH 1.079   1.087 0.008 3 9
MgH+ magnesium monohydride cation rHMg 1.652   1.660 0.008 1 2
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.094 0.008 3 5
C2 Carbon diatomic rC=C 1.243   1.251 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.009 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.619 0.009 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.543 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.440 0.009 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.409 0.009 2 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.357 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.813 0.009 5 8
AlH+ aluminum monohydride cation rHAl 1.602   1.611 0.009 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.009 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
CCl2 dichloromethylene rCCl 1.711   1.721 0.010 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.392 0.010 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.363 0.010 5 10
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.424 0.011 1 2
C3H7N Cyclopropylamine rCH 1.080   1.091 0.011 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.032 0.011 1 2
CCl carbon monochloride rCCl 1.649   1.661 0.012 1 2
BeCl beryllium chloride rBeCl 1.797   1.809 0.012 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.512 0.012 1 2
C3O2 Carbon suboxide rC=O 1.146   1.158 0.012 2 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.558 0.013 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.680 0.014 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.518 0.014 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.319 0.014 2 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.047 0.014 1 4
AlH aluminum monohydride rAlH 1.648   1.662 0.014 1 2
BH Boron monohydride rBH 1.232   1.247 0.015 1 2
C4H10O Methyl propyl ether rCH 1.086   1.101 0.015 1 4
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.419 0.015 1 4
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
C5H10 2-Pentene, (E)- rCC 1.484   1.499 0.015 4 11
BCl boron monochloride rBCl 1.719 ±0.000 1.735 0.016 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.036 0.016 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.523 0.016 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.147 0.017 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.038 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.780 0.018 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.629 0.018 1 3
KH Potassium hydride rHK 2.243 ±0.001 2.261 0.018 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
ClFO3 Perchloryl fluoride rFCl 1.598   1.617 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.949 0.019 2 3
MgOH magnesium hydroxide rMgO 1.767   1.786 0.019 1 2
C4H4N2 Pyridazine rCH 1.064   1.083 0.019 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.987 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.624 0.029 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.089 0.031 12 13
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.779 0.032 1 3
NaLi lithium sodium rLiNa 2.889   2.925 0.036 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.016 0.040 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.131 0.050 1 2
CaCl calcium monochloride rClCa 2.437   2.507 0.070 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.081 0.079 1 2
Li2 Lithium diatomic rLiLi 2.673   2.752 0.079 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.271 0.231 1 3
C3H3NO Oxazole rCH 1.075   1.383 0.308 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.397 0.310 1 2
464 molecules.