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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

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

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
Cu2 Copper diatomic rCuCu 2.220   2.061 -0.158 1 2
B2 Boron diatomic rBB 1.590   1.459 -0.131 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.983 -0.095 1 2
Si2 Silicon diatomic rSiSi 2.246   2.153 -0.093 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.632 -0.092 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.662 -0.083 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.970 -0.082 1 2
SiC silicon monocarbide rCSi 1.722   1.642 -0.080 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.113 -0.067 1 2
As4 Arsenic tetramer rAsAs 2.435   2.369 -0.066 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.474 -0.056 1 2
As2 Arsenic diatomic rAs#As 2.103   2.052 -0.051 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.530 -0.046 11 15
C4H6 Methylenecyclopropane rCC 1.457   1.413 -0.044 2 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.128 -0.044 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.518 -0.042 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.205 -0.041 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.478 -0.037 4 5
C4H10O Ethoxy ethane rCH 1.100   1.063 -0.037 2 6
CH3ONO Methyl nitrite rNO 1.398   1.362 -0.036 2 6
C6H5OCH3 Anisole rCO 1.399   1.364 -0.035 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.437 -0.035 6 8
CH3NO3 Methyl nitrate rNO 1.402   1.367 -0.035 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.501 -0.035 1 5
NH2F monofluoroamine rNF 1.433   1.398 -0.034 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.132 -0.034 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.893 -0.033 1 2
CuH Copper monohydride rCuH 1.463   1.430 -0.033 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.748 -0.027 1 2
C4H10O Ethoxy ethane rCH 1.092   1.066 -0.026 4 10
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.538 -0.023 1 5
PO- phosphorus monoxide anion rOP 1.540   1.518 -0.022 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.090 -0.022 1 5
C4H10O Ethoxy ethane rCH 1.090   1.069 -0.021 4 12
C7H16 heptane rCH 1.121 ±0.007 1.100 -0.021 1 8
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.244 -0.021 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.922 -0.020 1 2
HOBr Hypobromous acid rBrO 1.834   1.815 -0.019 2 3
F2 Fluorine diatomic rFF 1.412   1.393 -0.019 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.311 -0.018 1 4
C9H8 Indene rCC 1.415 ±0.170 1.397 -0.018 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.380 -0.018 1 3
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.428 -0.017 7 8
C4H5NO 3-Methylisoxazole rCC 1.514   1.496 -0.017 1 8
D2 Deuterium diatomic rDD 0.742   0.724 -0.017 1 2
HD Deuterium hydride rDH 0.741   0.724 -0.017 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.336 -0.017 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.489 -0.017 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.353 -0.017 1 2
LiOH lithium hydroxide rOH 0.969   0.953 -0.017 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.141 -0.016 1 2
C6H5OCH3 Anisole rCO 1.433   1.417 -0.016 7 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.497 -0.016 9 10
C3H8O2 1,3-Propanediol rOH 0.980   0.964 -0.016 6 8
LiO lithium oxide rLiO 1.688   1.672 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.352 -0.016 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
CH2NN diazomethane rC=N 1.300   1.284 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
OCSe Carbonyl selenide rC=Se 1.709   1.694 -0.015 1 3
C5H9N Pentanenitrile rCC 1.478   1.463 -0.015 4 6
F2O Difluorine monoxide rFO 1.405   1.391 -0.014 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.258 -0.014 1 2
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
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.332 -0.013 1 2
HeH+ Helium hydride cation rHHe 0.790   0.777 -0.013 1 2
CH2NN diazomethane rCH 1.075   1.062 -0.013 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.740 -0.013 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.463 -0.012 3 4
FO Oxygen monofluoride rFO 1.354   1.342 -0.012 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.205 -0.012 2 5
HClO4 perchloric acid rOCl 1.641 ±0.002 1.629 -0.012 1 3
C4H4N2 1,3-Diazine rC:N 1.350   1.338 -0.012 3 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.539 -0.012 9 12
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.584 -0.012 2 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.420 -0.012 4 6
C4H4N2 Succinonitrile rCC 1.561   1.550 -0.011 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.462 -0.011 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.684 -0.011 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.519 -0.011 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.763 -0.011 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.913 -0.011 1 3
C10H8 Azulene rC:C 1.414   1.404 -0.011 7 9
MgO magnesium oxide rMgO 1.749   1.739 -0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.726 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.521 -0.010 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.465 -0.010 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.508 -0.010 3 7
C2H Ethynyl radical rC#C 1.217   1.207 -0.010 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.749 -0.010 1 2
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.488 -0.009 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.526 -0.008 1 2
P2 Phosphorus diatomic rP#P 1.893   1.885 -0.008 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.342 -0.008 1 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.802 -0.008 1 3
Br2 Bromine diatomic rBrBr 2.281   2.273 -0.008 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.414 -0.008 1 2
C5H8 Cyclopentene rCC 1.518   1.510 -0.008 2 4
C5H5N Pyridine rC:C 1.400   1.393 -0.007 2 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.307 -0.007 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.425 -0.007 8 10
GeF Germanium monofluoride rFGe 1.745   1.738 -0.007 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.729 -0.007 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.918 -0.007 1 4
C2H3Cl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.460 -0.007 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.030 -0.007 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.381 -0.007 1 4
HClO4 perchloric acid rOH 0.980   0.973 -0.007 3 6
CH3NO3 Methyl nitrate rCH 1.095   1.088 -0.007 5 8
C5H6 Propellane rCC 1.525 ±0.002 1.519 -0.006 1 2
HS+ sulfur monohydride cation rSH 1.374   1.368 -0.006 1 2
C3H6O Propylene oxide rCC 1.513   1.507 -0.006 2 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.343 -0.006 1 2
BeO beryllium oxide rBe=O 1.331   1.325 -0.006 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
NF nitrogen fluoride rNF 1.317   1.311 -0.005 1 2
BrO Bromine monoxide rOBr 1.718   1.712 -0.005 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.421 -0.005 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.503 -0.005 2 6
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.165 -0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.929 -0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.409 -0.005 1 2
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.051 -0.005 6 7
NSe Nitrogen monoselenide rN=Se 1.652   1.647 -0.005 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.114 -0.005 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
HBr+ hydrogen bromide cation rHBr 1.448   1.444 -0.004 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.351 -0.004 3 5
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
GeH germylidene rGeH 1.588   1.584 -0.004 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.250 -0.003 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.079 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.509 -0.003 2 5
CH3OCHO methyl formate rCO 1.437   1.434 -0.003 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 4
BH+ boron monohydride cation rBH 1.215   1.212 -0.003 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.084 -0.003 1 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
C4H4N2 Succinonitrile rCC 1.465   1.462 -0.003 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.852 -0.003 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.594 -0.002 1 2
N3 azide radical rNN 1.181   1.179 -0.002 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.026 -0.002 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.971 -0.002 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.185 -0.002 1 3
H2 Hydrogen diatomic rHH 0.741   0.739 -0.002 1 2
PH+ phosphorus monohydride cation rPH 1.435   1.433 -0.002 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.500 -0.002 1 2
C10H8 Azulene rC:C 1.398   1.396 -0.002 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.266 -0.002 1 2
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.729 -0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 7
SiN Silicon nitride rSiN 1.575   1.574 -0.002 1 2
C6H12 Cyclohexane rCH 1.101   1.100 -0.002 1 7
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.001 1 3
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.013 -0.001 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.442 -0.001 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.524 -0.001 1 3
C2H2 Acetylene rC#C 1.203   1.201 -0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.403 -0.001 2 9
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.931 -0.001 1 2
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
C6H5OH phenol rC:C 1.398   1.397 -0.001 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 0.000 2 6
C4H6 Cyclobutene rCC 1.517   1.517 0.000 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.544 0.000 3 4
ClCN chlorocyanogen rC#N 1.161   1.160 0.000 2 3
CF Fluoromethylidyne rCF 1.276   1.276 0.000 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 0.000 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.088 0.000 5 6
SeO Selenium monoxide rSeO 1.639 ±0.001 1.639 0.000 1 2
H2Se Hydrogen selenide rSeH 1.460   1.460 0.000 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
H2CS Thioformaldehyde rC=S 1.611   1.611 0.000 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.136 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.337 0.000 1 2
CH3OCHO methyl formate rCH 1.101   1.101 0.000 3 8
P2H4 Diphosphine rPH 1.417   1.417 0.000 1 3
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.164 0.000 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 0.000 2 6
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.094 0.001 4 8
SiHCl3 Trichlorosilane rSiH 1.464   1.465 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.566 0.001 3 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.554 0.001 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.530 0.001 7 10
SiH4 Silane rSiH 1.480 ±0.000 1.481 0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
PN Phosphorus mononitride rP#N 1.491   1.492 0.001 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.086 0.001 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.013 0.001 1 2
MgF Magnesium monofluoride rMgF 1.750   1.751 0.001 1 2
C3H8 Propane rCH 1.096   1.097 0.001 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.001 4 5
PO2 Phosphorus dioxide rP=O 1.467   1.468 0.001 1 2
C7H16 heptane rCC 1.534   1.535 0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
P2H4 Diphosphine rPH 1.414   1.415 0.001 1 4
CN Cyano radical rC#N 1.172   1.173 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.155 0.002 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.416 0.002 1 2
C3H4O Methylketene rCH 1.083   1.085 0.002 2 5
CH3OCHO methyl formate rCO 1.334   1.336 0.002 2 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.174 0.002 1 2
BO boron monoxide rB=O 1.205   1.206 0.002 1 2
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
C6H6 Fulvene rCC 1.476 ±0.008 1.478 0.002 5 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
SiH3Cl chlorosilane rSiH 1.475   1.477 0.002 1 3
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
CCl2O Phosgene rC=O 1.177   1.179 0.002 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CH3ONO Methyl nitrite rCO 1.437   1.440 0.003 1 2
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
C6H5OH phenol rCH 1.082   1.085 0.003 4 11
C6H5OH phenol rCO 1.364   1.367 0.003 1 7
O2 Oxygen diatomic rO=O 1.208   1.210 0.003 1 2
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.094 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.093 0.003 1 2
C10H8 Azulene rCH 1.080   1.082 0.003 9 17
CN- cyanide anion rC#N 1.177 ±0.004 1.180 0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
C10H8 Azulene rCH 1.084   1.087 0.003 4 14
PO Phosphorus monoxide rP=O 1.476   1.479 0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.003 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.298 0.003 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.517 0.003 1 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.319 0.003 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.777 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
MgS magnesium sulfide rMgS 2.143   2.146 0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.205 0.003 2 4
CP Carbon monophosphide rC#P 1.562   1.565 0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.332 0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
N2O3 Dinitrogen trioxide rN=O 1.142   1.146 0.004 1 3
SiH3F monofluorosilane rSiH 1.476   1.480 0.004 1 3
HNCO Isocyanic acid rC=O 1.164   1.167 0.004 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.420 0.004 1 5
C3H7SH 1-Propanethiol rCH 1.090   1.094 0.004 8 10
C2H5N Aziridine rCH 1.084   1.088 0.004 3 6
C2H5N Aziridine rCH 1.083   1.087 0.004 3 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.004 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.004 1 2
C6H5OH phenol rCH 1.084   1.088 0.004 2 9
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.348 0.004 2 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.096 0.004 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.581 0.004 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.568 0.004 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.099 0.004 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.213 0.004 1 6
C6H6 Fulvene rCH 1.078 ±0.005 1.082 0.004 3 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.724 0.004 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
C5H5N Pyridine rC:C 1.390   1.394 0.004 3 5
MgOH magnesium hydroxide rMgO 1.767   1.771 0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.102 0.004 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.633 0.005 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.590 0.005 1 3
C6H12 Cyclohexane rCH 1.093   1.098 0.005 1 13
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.005 2 7
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.355 0.005 1 4
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.185 0.005 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
C4H6O Cyclobutanone rCC 1.556   1.561 0.005 3 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.084 0.005 2 5
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.681 0.005 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.100 0.005 1 2
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
NH+ imidogen cation rNH 1.070 ±0.001 1.075 0.005 1 2
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.551 0.005 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.612 0.005 1 2
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.332 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
BeS beryllium sulfide rBe=S 1.742   1.747 0.005 1 2
ClCN chlorocyanogen rCCl 1.629   1.634 0.005 1 2
CHONH2 formamide rNH 1.001   1.006 0.005 3 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
BeF Beryllium monofluoride rBeF 1.361   1.366 0.005 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.087 0.005 2 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.534 0.006 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.086 0.006 2 6
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
NH Imidogen rNH 1.036   1.042 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.006 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.517 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.476 0.006 1 3
CH3CH2CHO Propanal rCC 1.523   1.529 0.006 1 2
PH phosphorus monohydride rPH 1.422   1.429 0.006 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.209 0.006 2 4
PF phosphorus monofluoride rFP 1.593   1.599 0.006 1 2
AlN Aluminum nitride rN#Al 1.786   1.793 0.006 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.796 0.006 1 3
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
HS- mercapto anion rSH 1.343   1.350 0.007 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.189 0.007 6 7
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
H2O Water rOH 0.958 ±0.000 0.964 0.007 1 2
SiF silicon monofluoride rSiF 1.604   1.611 0.007 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.728 0.007 1 2
C10H8 Azulene rCH 1.081   1.088 0.007 1 11
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
C10H8 Azulene rCH 1.083   1.089 0.007 5 15
C4H10O Ethoxy ethane rCC 1.517   1.524 0.007 2 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.173 0.007 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.467 0.007 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.282 0.007 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.007 1 2
HNO3 Nitric acid rNO 1.406   1.413 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.007 1 2
HS Mercapto radical rSH 1.341   1.348 0.007 1 2
DO Hydroxyl-d rDO 0.970   0.977 0.007 1 2
HOBr Hypobromous acid rOH 0.961   0.968 0.007 1 2
CHONH2 formamide rNH 1.001   1.009 0.008 3 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
C4H8O2 Ethyl acetate rCO 1.345   1.353 0.008 2 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.478 0.008 1 5
DS Mercapto-d rSD 1.341   1.348 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
BH Boron monohydride rBH 1.232   1.240 0.008 1 2
BF3 Borane, trifluoro- rBF 1.307   1.315 0.008 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.430 0.008 5 14
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.523 0.008 1 3
PS phosphorus sulfide rP=S 1.900   1.908 0.008 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.883 0.008 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.518 0.008 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.104 0.008 1 2
SiH3F monofluorosilane rSiF 1.595   1.603 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
KBr Potassium Bromide rKBr 2.821 ±0.000 2.829 0.009 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.449 0.009 1 2
SiH Silylidyne rSiH 1.520   1.529 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.094 0.009 1 5
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.471 0.009 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.663 0.009 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.656 0.009 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.337 0.009 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.424 0.009 3 4
C4H4N2 1,3-Diazine rC:N 1.328   1.337 0.009 2 6
C4H4N2 1,3-Diazine rCH 1.079   1.088 0.009 3 9
AlH aluminum monohydride rAlH 1.648   1.657 0.009 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.513 0.009 1 2
BS boron sulfide rBS 1.609   1.619 0.009 1 2
C3H4O Methylketene rCH 1.083   1.093 0.010 3 6
C6H5OH phenol rCH 1.076   1.086 0.010 3 10
HCCl Chloromethylene rCCl 1.696 ±0.003 1.706 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.665 0.010 1 2
BeH beryllium monohydride rBeH 1.343   1.353 0.010 1 2
SF Monosulfur monofluoride rSF 1.599   1.609 0.010 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.325 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.814 0.010 8 9
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
CH3CH2O Ethoxy radical rCH 1.086   1.096 0.010 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.708 0.010 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.526 0.010 10 13
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
C2H5F fluoroethane rCC 1.505 ±0.007 1.515 0.010 1 2
GeO Germanium monoxide rOGe 1.625   1.635 0.011 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.999 0.011 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.562 0.011 3 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.126 0.011 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.723 0.011 2 6
MgH+ magnesium monohydride cation rMgH 1.652   1.663 0.011 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.657 0.011 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.941 0.012 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.502 0.012 8 14
HSSSH trisulfane rSS 2.054 ±0.000 2.066 0.012 1 2
CH Methylidyne rCH 1.120   1.132 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
SiH2F2 difluorosilane rSiH 1.462   1.474 0.012 1 4
NH2CONH2 Urea rNH 0.998   1.010 0.012 4 8
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.092 0.012 1 9
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.678 0.012 1 2
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.406 0.013 1 2
C10H8 Azulene rC:C 1.377   1.390 0.013 5 7
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.426 0.013 1 2
PF2 Phosphorus difluoride rPF 1.579   1.592 0.013 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.609 0.013 1 3
C4H6O Cyclobutanone rCC 1.527   1.541 0.014 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.900 0.014 1 2
C10H8 Azulene rC:C 1.484   1.498 0.014 7 8
C2 Carbon diatomic rC=C 1.243   1.256 0.014 1 2
SSO Disulfur monoxide rS=O 1.456   1.470 0.014 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.905 0.014 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.782 0.015 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.015 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.028 0.015 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.035 0.015 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.779 0.015 1 3
C3H7N Cyclopropylamine rCH 1.080   1.095 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
CCl2 dichloromethylene rCCl 1.711   1.728 0.016 1 2
C4H4N2 Pyridazine rCH 1.064   1.080 0.016 1 5
S2 Sulfur diatomic rS=S 1.889   1.906 0.017 1 2
AlH+ aluminum monohydride cation rAlH 1.602   1.618 0.017 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.105 0.017 2 7
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.730 0.017 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.441 0.017 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.516 0.018 1 2
MgH magnesium monohydride rMgH 1.730   1.748 0.019 1 2
SO Sulfur monoxide rS=O 1.481   1.500 0.019 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.844 0.019 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.553 0.019 1 2
BeCl beryllium monochloride rBeCl 1.797   1.816 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.450 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.823 0.019 5 8
OH- hydroxide anion rOH 0.964   0.983 0.019 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.527 0.020 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.053 0.020 1 4
SCl sulfur monochloride rSCl 1.975   1.995 0.020 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.381 0.020 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.040 0.020 1 2
PCl phosphorus chloride rPCl 2.018   2.038 0.020 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.529 0.020 2 3
BCl boron monochloride rBCl 1.719 ±0.000 1.740 0.020 1 2
CCl2O Phosgene rCCl 1.737   1.757 0.020 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
C3O2 Carbon suboxide rC=O 1.146   1.167 0.021 2 4
KH Potassium hydride rKH 2.243 ±0.001 2.263 0.021 1 2
SSO Disulfur monoxide rS=S 1.884   1.905 0.021 2 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.403 0.021 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.021 1 2
AlO Aluminum monoxide rAlO 1.618   1.639 0.021 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.688 0.021 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.374 0.021 5 10
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.426 0.022 1 4
C5H10 2-Pentene, (E)- rCC 1.484   1.506 0.022 4 11
PCl5 Phosphorus pentachloride rPCl 2.124   2.146 0.022 1 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.281 0.023 1 2
P2+ phosphorus diatomic cation rPP 1.986   2.009 0.023 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.729 0.023 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.712 0.023 1 2
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.091 0.024 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.954 0.024 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.001 0.025 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.046 0.026 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.638 0.026 1 3
O2+ diatomic oxygen cation rOO 1.116   1.143 0.027 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.566 0.027 1 5
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.789 0.027 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.572 0.027 1 4
MgCl magnesium monochloride rMgCl 2.199   2.227 0.028 1 2
CCl carbon monochloride rCCl 1.649   1.678 0.028 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.087 0.029 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.828 0.030 1 4
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.627 0.032 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.091 0.033 12 13
NH3BF3 Amminetrifluoroboron rBN 1.673   1.709 0.036 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.783 0.036 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.437 0.037 2 3
CH2NN diazomethane rN=N 1.139   1.180 0.041 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.543 0.043 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.647 0.044 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.661 0.050 1 2
CaCl calcium monochloride rClCa 2.437   2.494 0.057 1 2
C4H10O Ethoxy ethane rCO 1.411   1.471 0.060 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.656 0.063 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.665 0.067 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.781 0.067 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.389 0.068 1 2
NaLi lithium sodium rLiNa 2.889   2.957 0.068 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.156 0.075 1 2
Li2 Lithium diatomic rLiLi 2.673   2.748 0.075 1 2
NO+ nitric oxide cation rN=O 1.066   1.141 0.076 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.082 0.079 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.407 0.105 1 2
NO3 Nitrogen trioxide rNO 1.238   1.347 0.109 1 2
CaO Calcium monoxide rOCa 1.822   1.955 0.133 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.441 0.149 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.835 0.179 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.920 0.209 1 5
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.286 0.246 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.420 0.289 1 2
C4H10O Methyl propyl ether rCH 1.099   1.410 0.311 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.280 0.313 1 2
552 molecules.