National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CCD/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.575 -0.202 1 4
CuF Copper monofluoride rCuF 1.745 ±0.000 1.671 -0.074 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.016 -0.062 1 2
PS phosphorus sulfide rP=S 1.900   1.839 -0.061 1 2
CuH Copper monohydride rCuH 1.463   1.404 -0.058 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.528 -0.048 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.516 -0.044 3 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.424 -0.043 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.414 -0.043 2 5
CH3NO3 Methyl nitrate rNO 1.402   1.361 -0.041 1 4
C6H6 Fulvene rCH 1.130 ±0.030 1.089 -0.041 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.205 -0.041 1 2
CH3ONO Methyl nitrite rNO 1.398   1.359 -0.039 2 6
C4H10O Ethoxy ethane rCH 1.100   1.062 -0.038 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.501 -0.035 1 5
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.018 -0.034 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.093 -0.033 3 7
CuO Copper Monoxide rCuO 1.724 ±0.000 1.693 -0.032 1 2
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
C2H Ethynyl radical rC#C 1.217   1.186 -0.031 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.487 -0.028 4 5
C6H5OCH3 Anisole rCO 1.399   1.372 -0.027 1 7
C4H10O Ethoxy ethane rCH 1.092   1.066 -0.026 4 10
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.535 -0.026 1 5
HeH+ Helium hydride cation rHHe 0.790   0.768 -0.022 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.450 -0.022 6 8
C4H10O Ethoxy ethane rCH 1.090   1.069 -0.021 4 12
C5H6 Propellane rCC 1.596 ±0.005 1.575 -0.021 2 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.092 -0.020 1 5
C7H16 heptane rCH 1.121 ±0.007 1.101 -0.020 1 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.907 -0.019 1 2
CP Carbon monophosphide rC#P 1.562   1.544 -0.019 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.098 -0.017 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.100 -0.017 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
C9H8 Indene rCC 1.415 ±0.170 1.398 -0.017 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
CH2NN diazomethane rCH 1.075   1.060 -0.015 1 4
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.498 -0.015 9 10
C4H8O2 Ethyl acetate rCH 1.105   1.091 -0.014 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.096 -0.013 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.518 -0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.103 -0.012 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
C6H5OCH3 Anisole rCO 1.433   1.421 -0.012 7 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.205 -0.012 2 5
CH2NN diazomethane rC=N 1.300   1.288 -0.012 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.514 -0.011 1 2
BN boron nitride rB=N 1.325   1.314 -0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.011 1 2
C10H8 Azulene rC:C 1.414   1.403 -0.011 7 9
LiOH lithium hydroxide rOH 0.969   0.959 -0.011 1 3
HNO3 Nitric acid rNO 1.406   1.396 -0.010 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.970 -0.010 6 8
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.319 -0.010 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.465 -0.010 3 4
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.521 -0.009 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.389 -0.009 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.090 -0.009 1 6
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.009 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.423 -0.009 4 6
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
CH3ONO Methyl nitrite rCH 1.102   1.095 -0.007 1 4
F2O Difluorine monoxide rFO 1.405   1.398 -0.007 1 2
C3H6O Propylene oxide rCC 1.513   1.506 -0.007 2 6
C5H5N Pyridine rC:C 1.400   1.393 -0.007 2 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.363 -0.007 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.537 -0.007 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.490 -0.007 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.088 -0.007 5 8
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
SiC silicon monocarbide rCSi 1.722   1.715 -0.006 1 2
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.747 -0.006 1 2
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
C5H9N Pentanenitrile rCC 1.478   1.472 -0.006 4 6
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.005 1 2
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
NH2F monofluoroamine rNF 1.433   1.428 -0.005 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.344 -0.005 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.502 -0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.688 -0.004 1 2
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.707 -0.004 1 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.115 -0.004 1 3
C7H16 heptane rCC 1.534   1.530 -0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.086 -0.004 1 4
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
CH2O2 Dioxirane rCO 1.388 ±0.004 1.384 -0.004 1 4
C8H8 cubane rCH 1.097   1.093 -0.004 1 9
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.347 -0.003 1 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.352 -0.003 3 5
FO Oxygen monofluoride rFO 1.354   1.351 -0.003 1 2
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.342 -0.003 1 2
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
LiO lithium oxide rLiO 1.688   1.685 -0.003 1 2
CH3OCHO methyl formate rCO 1.437   1.434 -0.003 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.408 -0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.692 -0.003 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.551 -0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.510 -0.002 2 5
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.089 -0.002 3 9
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.788 -0.002 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.443 -0.002 7 8
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.090 -0.002 2 7
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.711 -0.002 1 4
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.002 2 9
CH3CHO Acetaldehyde rCH 1.114   1.113 -0.001 1 4
N3 azide radical rNN 1.181   1.180 -0.001 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.089 -0.001 1 3
BeO beryllium oxide rBe=O 1.331   1.330 -0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
HO2 Hydroperoxy radical rOO 1.331   1.329 -0.001 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.001 1 3
C10H8 Azulene rC:C 1.398   1.397 -0.001 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.356 -0.001 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.089 -0.001 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.314 -0.001 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
CS carbon monosulfide rC#S 1.535   1.534 -0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.565 0.000 3 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.091 0.000 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 0.000 2 6
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CH3CH2CHO Propanal rCH 1.096   1.096 0.000 1 5
SiS silicon monosulfide rSiS 1.929 ±0.000 1.929 0.000 1 2
C6H12 Cyclohexane rCH 1.101   1.101 0.000 1 7
CH3NC methyl isocyanide rCH 1.094   1.094 0.000 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.097 0.000 5 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.329 0.000 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.564 0.000 1 2
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
C3H3NO Oxazole rCO 1.370 ±0.002 1.370 0.000 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.088 0.000 5 6
CH3ONO Methyl nitrite rCH 1.090   1.090 0.000 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.515 0.000 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.082 0.000 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.088 0.000 2 3
CH3OCHO methyl formate rCH 1.101   1.101 0.000 3 8
C3H4N2 1H-Pyrazole rCH 1.083   1.083 0.000 5 6
NSe Nitrogen monoselenide rN=Se 1.652   1.652 0.000 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.029 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
BS boron sulfide rBS 1.609   1.610 0.001 1 2
CH3ONO Methyl nitrite rCO 1.437   1.438 0.001 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.525 0.001 1 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.315 0.001 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.427 0.001 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.441 0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.103 0.001 1 6
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.648 0.001 1 2
BeS beryllium sulfide rBe=S 1.742   1.743 0.001 1 2
BeCl beryllium monochloride rBeCl 1.797   1.799 0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.082 0.002 3 4
CH3COCl Acetyl Chloride rC=O 1.187   1.189 0.002 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.097 0.002 2 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.254 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.095 0.002 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.096 0.002 4 10
H2CS Thioformaldehyde rC=S 1.611   1.613 0.002 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.092 0.002 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.084 0.002 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.516 0.002 1 4
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.976 0.002 1 2
BO boron monoxide rB=O 1.205   1.207 0.003 1 2
C4H6O Cyclobutanone rCC 1.556   1.559 0.003 3 5
MgF Magnesium monofluoride rMgF 1.750   1.753 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.093 0.003 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.554 0.003 3 6
C3H8 Propane rCH 1.096   1.099 0.003 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.347 0.003 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.676 0.003 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.766 0.003 1 3
HClO4 perchloric acid rOH 0.980   0.983 0.003 3 6
N2O3 Dinitrogen trioxide rN=O 1.202   1.205 0.003 2 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.513 0.003 2 3
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
ClCN chlorocyanogen rC#N 1.161   1.164 0.003 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.094 0.003 2 5
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.528 0.003 1 3
C4H8 cyclobutane rCH 1.093   1.097 0.003 1 5
CH3OCHO methyl formate rCO 1.334   1.337 0.003 2 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
C4H6 Cyclobutene rCH 1.094   1.097 0.003 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.096 0.004 1 3
C3H4O Methylketene rCH 1.083   1.087 0.004 2 5
SSO Disulfur monoxide rS=S 1.884   1.888 0.004 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.089 0.004 1 2
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.103 0.004 2 6
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
D2 Deuterium diatomic rDD 0.742   0.746 0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.004 1 2
HD Deuterium hydride rDH 0.741   0.746 0.004 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.447 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
C4H10O Ethoxy ethane rCC 1.517   1.521 0.004 2 4
C2H5N Aziridine rCH 1.083   1.087 0.004 3 5
F2 Fluorine diatomic rFF 1.412   1.416 0.004 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.514 0.005 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.533 0.005 1 3
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
C4H8 cyclobutane rCH 1.091   1.096 0.005 1 6
C5H5N Pyridine rC:C 1.390   1.395 0.005 3 5
CH3OCHO methyl formate rCH 1.086   1.091 0.005 1 5
C4H6 Cyclobutene rCH 1.083   1.088 0.005 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.095 0.005 9 11
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.017 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.097 0.005 1 2
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.772 0.005 1 4
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
C6H12 Cyclohexane rCH 1.093   1.099 0.005 1 13
C2H5F fluoroethane rCH 1.090 ±0.007 1.095 0.005 2 7
CCl2O Phosgene rC=O 1.177   1.182 0.005 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.097 0.006 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.096 0.006 8 10
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
C4H8O2 Ethyl acetate rCO 1.345   1.351 0.006 2 3
P2H4 Diphosphine rPH 1.417   1.423 0.006 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
C6H5OH phenol rCH 1.082   1.088 0.006 4 11
C10H8 Azulene rCH 1.084   1.090 0.006 4 14
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.177 0.006 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.725 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.095 0.006 9 10
CF Fluoromethylidyne rCF 1.276   1.282 0.006 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.098 0.006 5 7
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
C10H8 Azulene rCH 1.080   1.086 0.006 9 17
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.080 0.006 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.081 0.006 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 4 7
B2 Boron diatomic rBB 1.590   1.597 0.007 1 2
C6H5OH phenol rCH 1.084   1.091 0.007 2 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.093 0.007 2 7
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
C2 Carbon diatomic rC=C 1.243   1.249 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.209 0.007 1 2
AlS Aluminum sulfide rAlS 2.029   2.036 0.007 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.087 0.007 5 11
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.007 1 3
P2H4 Diphosphine rPH 1.414   1.421 0.007 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.007 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.662 0.007 1 2
PN Phosphorus mononitride rP#N 1.491   1.498 0.007 1 2
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
PO Phosphorus monoxide rP=O 1.476   1.483 0.007 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.210 0.007 2 4
As4 Arsenic tetramer rAsAs 2.435   2.443 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.654 0.008 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.179 0.008 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.484 0.008 5 6
C2H3Cl Ethene, chloro- rCH 1.079   1.087 0.008 2 5
O2 Oxygen diatomic rO=O 1.208   1.215 0.008 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.070 0.008 4 5
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.782 0.008 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.812 0.008 8 9
CHClCCl2 Trichloroethylene rCCl 1.712   1.720 0.008 2 6
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.440 0.008 8 10
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.096 0.008 4 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.088 0.008 2 6
SSO Disulfur monoxide rS=O 1.456   1.465 0.008 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.086 0.008 3 9
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.359 0.009 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.139 0.009 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.094 0.009 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.096 0.009 1 2
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.189 0.009 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.087 0.009 3 8
OCSe Carbonyl selenide rC=Se 1.709   1.718 0.009 1 3
BH Boron monohydride rBH 1.232   1.242 0.009 1 2
HNCO Isocyanic acid rC=O 1.164   1.173 0.009 3 4
C10H8 Azulene rCH 1.081   1.091 0.010 1 11
C10H8 Azulene rCH 1.083   1.092 0.010 5 15
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
CH2CO Ketene rC=O 1.162   1.172 0.010 2 3
C4H6O Cyclobutanone rCC 1.527   1.537 0.010 2 3
CH Methylidyne rCH 1.120   1.130 0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.152 0.010 1 3
C6H5OH phenol rCO 1.364   1.374 0.010 1 7
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.010 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.187 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.095 0.010 1 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.285 0.010 1 2
HO2 Hydroperoxy radical rOH 0.971   0.981 0.010 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.808 0.010 1 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.176 0.010 2 3
NH Imidogen rNH 1.036   1.047 0.010 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.337 0.011 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.475 0.011 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.327 0.011 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.193 0.011 6 7
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
C10H8 naphthalene rC:C 1.410   1.421 0.011 2 3
CH3CH2O Ethoxy radical rCH 1.086   1.097 0.011 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
As2 Arsenic diatomic rAs#As 2.103   2.114 0.011 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.731 0.011 2 5
SiH+ silicon monohydride cation rSiH 1.504   1.515 0.011 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.011 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.708 0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
BeH beryllium monohydride rBeH 1.343   1.354 0.012 1 2
P2 Phosphorus diatomic rP#P 1.893   1.905 0.012 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.340 0.012 1 3
NO+ nitric oxide cation rN=O 1.066   1.077 0.012 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.482 0.012 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.478 0.012 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.096 0.012 3 9
BF3 Borane, trifluoro- rBF 1.307   1.319 0.012 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.307 0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
HOBr Hypobromous acid rOH 0.961   0.973 0.012 1 2
NF nitrogen fluoride rNF 1.317   1.329 0.012 1 2
C3H4O Methylketene rCH 1.083   1.095 0.012 3 6
CCl2 dichloromethylene rCCl 1.711   1.724 0.012 1 2
C6H5OH phenol rCH 1.076   1.089 0.013 3 10
DO Hydroxyl-d rDO 0.970   0.982 0.013 1 2
Si2 Silicon diatomic rSiSi 2.246   2.259 0.013 1 2
SiH3F monofluorosilane rSiH 1.476   1.489 0.013 1 3
HS Mercapto radical rSH 1.341   1.354 0.013 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.108 0.013 1 2
O2+ diatomic oxygen cation rOO 1.116   1.129 0.013 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.787 0.013 1 2
DS Mercapto-d rSD 1.341   1.354 0.013 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.475 0.013 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
CCl2O Phosgene rCCl 1.737   1.750 0.013 2 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.945 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.474 0.014 1 2
C10H8 Azulene rC:C 1.377   1.391 0.014 5 7
N2 Nitrogen diatomic rN#N 1.098   1.112 0.014 1 2
LiOH lithium hydroxide rLiO 1.582   1.595 0.014 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.014 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.073 0.014 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.407 0.014 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.654 0.014 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.477 0.014 2 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.839 0.014 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.544 0.014 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.761 0.014 1 3
NH2CONH2 Urea rNH 0.998   1.012 0.015 4 8
NO- nitric oxide anion rN=O 1.258 ±0.010 1.273 0.015 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.029 0.015 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.592 0.015 1 5
PH phosphorus monohydride rPH 1.422   1.437 0.015 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.825 0.015 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.777 0.015 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.819 0.015 5 8
CH3CH2O Ethoxy radical rCH 1.088   1.103 0.015 2 7
C5H10 2-Pentene, (Z)- rCC 1.490   1.506 0.016 8 14
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.891 0.016 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.623 0.016 1 2
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.518 0.016 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.933 0.016 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.077 0.016 1 2
SiH3F monofluorosilane rSiF 1.595   1.611 0.016 1 2
C3H7N Cyclopropylamine rCH 1.080   1.096 0.016 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.933 0.017 1 2
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
ClCN chlorocyanogen rCCl 1.629   1.646 0.017 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.753 0.017 1 2
SiH Silylidyne rSiH 1.520   1.537 0.017 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.526 0.017 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.524 0.017 1 2
C10H8 Azulene rC:C 1.484   1.501 0.017 7 8
SiH2F2 difluorosilane rSiH 1.462   1.478 0.017 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.793 0.017 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.646 0.018 1 2
HS- mercapto anion rSH 1.343   1.361 0.018 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.873 0.018 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.515 0.018 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.086 0.019 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.717 0.019 1 3
SiF silicon monofluoride rSiF 1.604   1.624 0.019 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.945 0.020 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.616 0.020 1 3
OH- hydroxide anion rOH 0.964   0.984 0.020 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.444 0.020 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.402 0.020 1 4
MgOH magnesium hydroxide rOH 0.940   0.960 0.020 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.186 0.020 1 2
MgCl magnesium monochloride rMgCl 2.199   2.220 0.020 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.435 0.021 1 2
AlH aluminum monohydride rAlH 1.648   1.668 0.021 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
C3O2 Carbon suboxide rC=O 1.146   1.167 0.021 2 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.034 0.021 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.146 0.022 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.497 0.022 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.042 0.022 1 3
C3H5 Allyl radical rCH 1.069   1.091 0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.375 0.022 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.495 0.022 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.043 0.023 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.180 0.023 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.664 0.023 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.947 0.023 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.578 0.024 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.077 0.024 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.680 0.024 1 2
CCl carbon monochloride rCCl 1.649   1.674 0.024 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.570 0.025 1 4
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
MgS magnesium sulfide rMgS 2.143   2.167 0.025 1 2
PO- phosphorus monoxide anion rOP 1.540   1.565 0.025 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.473 0.025 1 2
C5H8O Cyclopentanone rCC 1.504   1.529 0.025 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.025 1 2
HOBr Hypobromous acid rBrO 1.834   1.860 0.026 2 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.561 0.026 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.785 0.026 1 2
SO Sulfur monoxide rS=O 1.481   1.507 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
PF2 Phosphorus difluoride rPF 1.579   1.605 0.026 1 2
PF phosphorus monofluoride rFP 1.593   1.619 0.027 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.733 0.027 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.612 0.027 1 3
GeO Germanium monoxide rOGe 1.625   1.651 0.027 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.562 0.028 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.749 0.028 1 2
C3H4O Cyclopropanone rCC 1.575   1.603 0.028 3 4
PCl phosphorus chloride rPCl 2.018   2.046 0.028 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.959 0.029 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.921 0.030 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.193 0.030 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.626 0.030 1 2
MgO magnesium oxide rMgO 1.749   1.780 0.031 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.532 0.032 1 2
MgOH magnesium hydroxide rMgO 1.767   1.799 0.032 1 2
H2Se Hydrogen selenide rSeH 1.460   1.493 0.033 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.394 0.034 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.448 0.034 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.748 0.034 1 3
MgH magnesium monohydride rMgH 1.730   1.764 0.034 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.093 0.035 12 13
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.766 0.035 1 2
GeF Germanium monofluoride rFGe 1.745   1.781 0.036 1 2
SCl sulfur monochloride rSCl 1.975   2.011 0.036 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.458 0.037 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.548 0.037 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.026 0.038 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.553 0.038 1 3
CH2NN diazomethane rN=N 1.139   1.177 0.038 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.577 0.038 1 5
GeH germylidene rGeH 1.588   1.627 0.039 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.642 0.039 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.440 0.040 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.444 0.040 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.653 0.041 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.708 0.042 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.732 0.043 1 2
AlN Aluminum nitride rN#Al 1.786   1.830 0.043 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.695 0.043 1 2
Br2 Bromine diatomic rBrBr 2.281   2.325 0.044 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.931 0.045 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.657 0.046 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.069 0.048 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.646 0.051 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.188 0.052 1 2
AlO Aluminum monoxide rAlO 1.618   1.670 0.052 1 2
BrO Bromine monoxide rOBr 1.718   1.771 0.053 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.877 0.056 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.321 0.056 1 2
C4H10O Ethoxy ethane rCO 1.411   1.469 0.058 1 2
SF Monosulfur monofluoride rSF 1.599   1.657 0.058 1 2
Li2 Lithium diatomic rLiLi 2.673   2.732 0.059 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.658 0.060 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.515 0.067 5 6
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.041 0.074 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.162 0.081 1 2
NaLi lithium sodium rLiNa 2.889   2.974 0.085 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.752 0.085 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.336 0.094 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.072 0.096 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.408 0.106 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.712 0.119 1 2
CaCl calcium monochloride rClCa 2.437   2.561 0.124 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.144 0.142 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.441 0.149 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.805 0.150 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.634 0.203 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.269 0.229 1 3
CaO Calcium monoxide rOCa 1.822   2.124 0.302 1 2
C4H10O Methyl propyl ether rCH 1.099   1.414 0.315 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.417 0.322 1 2
533 molecules.