National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B1B95/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.825 -0.764 1 2
Na2 Sodium diatomic rNaNa 3.079   2.379 -0.700 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.060 -0.470 1 2
NaLi lithium sodium rLiNa 2.889   2.452 -0.437 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.435 -0.340 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.671 -0.216 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.313 -0.189 1 2
B2 Boron diatomic rBB 1.590   1.405 -0.185 1 2
GeH germylidene rHGe 1.588   1.407 -0.181 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.764 -0.162 1 2
MgS magnesium sulfide rMgS 2.143   1.985 -0.157 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.213 -0.148 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.609 -0.136 1 2
LiOH lithium hydroxide rLiO 1.582   1.454 -0.128 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.442 -0.122 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.536 -0.116 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.056 -0.115 1 2
As2 Arsenic diatomic rAs#As 2.103   1.992 -0.111 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.560 -0.106 1 2
MgO magnesium oxide rMgO 1.749   1.656 -0.093 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.939 -0.082 1 2
AlS Aluminum sulfide rAlS 2.029   1.948 -0.081 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.006 -0.072 1 2
LiO lithium oxide rLiO 1.688   1.621 -0.068 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.530 -0.065 1 2
As4 Arsenic tetramer rAsAs 2.435   2.370 -0.065 1 2
BeS beryllium sulfide rBe=S 1.742   1.678 -0.064 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.103 -0.061 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.474 -0.060 1 2
AlH aluminum monohydride rAlH 1.648   1.590 -0.057 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.208 -0.057 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.658 -0.051 1 3
AlC Aluminum carbide rC=Al 1.955   1.907 -0.048 1 2
F2 Fluorine diatomic rFF 1.412   1.366 -0.046 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.647 -0.045 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.467 -0.044 1 2
SiC silicon monocarbide rC-Si 1.722   1.680 -0.042 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.439 -0.041 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.205 -0.041 1 2
BeF Beryllium monofluoride rBeF 1.361   1.322 -0.039 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.477 -0.039 4 5
P2 Phosphorus diatomic rP#P 1.893   1.855 -0.038 1 2
B2H6 Diborane rBH 1.200   1.165 -0.035 1 5
CuH Copper monohydride rHCu 1.463   1.428 -0.035 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.446 -0.034 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.543 -0.033 11 15
BS boron sulfide rBS 1.609   1.577 -0.032 1 2
SiH3Cl chlorosilane rSiH 1.475   1.443 -0.032 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.898 -0.032 1 2
AlN Aluminum nitride rN#Al 1.786   1.755 -0.032 1 2
SiH3F monofluorosilane rSiH 1.476   1.447 -0.029 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.532 -0.028 3 5
CP Carbon monophosphide rC#P 1.562   1.539 -0.023 1 2
BeH beryllium monohydride rBeH 1.343   1.320 -0.023 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.306 -0.020 1 2
C7H16 heptane rCH 1.121 ±0.007 1.101 -0.020 1 8
SiN Silicon nitride rSiN 1.575   1.556 -0.020 1 2
SiH Silylidyne rSiH 1.520   1.501 -0.019 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.517 -0.019 1 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.915 -0.019 1 2
BH3 boron trihydride rBH 1.190   1.173 -0.017 1 2
AlO Aluminum monoxide rAlO 1.618   1.601 -0.017 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.449 -0.015 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.640 -0.015 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.453 -0.014 1 2
C3H4O Cyclopropanone rCC 1.575   1.561 -0.014 3 4
D2 Deuterium diatomic rDD 0.742   0.728 -0.014 1 2
H2 Hydrogen diatomic rHH 0.741   0.728 -0.013 1 2
HD Deuterium hydride rDH 0.741   0.728 -0.013 1 2
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.550 -0.011 1 5
P2H4 H2PPH2 rPH 1.417   1.407 -0.010 1 3
H2CS Thioformaldehyde rC=S 1.611   1.601 -0.009 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.103 -0.009 1 5
N(CH3)3 Trimethylamine rCH 1.109   1.101 -0.008 2 8
P2H4 H2PPH2 rPH 1.414   1.406 -0.008 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.337 -0.008 2 3
C2H2O2 Ethanedial rCH 1.132   1.124 -0.008 1 3
C2H Ethynyl radical rC#C 1.217   1.209 -0.008 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.729 -0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.468 -0.007 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.098 -0.006 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.099 -0.006 2 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.105 -0.006 3 4
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.467 -0.005 6 8
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
C2H2 Acetylene rC#C 1.203   1.199 -0.004 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.494 -0.003 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
CH3CH2CHO Propanal rCH 1.105   1.103 -0.002 2 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.550 -0.001 9 12
CH3CH2OH Ethanol rCH 1.098   1.098 -0.000 1 6
H2Se Hydrogen selenide rHSe 1.460   1.460 -0.000 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.504 -0.000 1 2
C6H12 Cyclohexane rCH 1.101   1.101 -0.000 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.513 0.000 9 10
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.514 0.000 3 9
C5H5N Pyridine rC:C 1.400   1.400 0.000 2 5
C6H8 1,3-Cyclohexadiene rCH 1.100   1.101 0.001 5 11
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.926 0.001 1 4
F2O Difluorine monoxide rFO 1.405   1.407 0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.089 0.002 11 12
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.372 0.002 1 2
C4H4N2 Succinonitrile rCC 1.561   1.564 0.003 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.003 1 2
C8H8 cubane rCH 1.097   1.100 0.003 1 9
BeCl beryllium monochloride rBeCl 1.797   1.800 0.003 1 2
FO Oxygen monofluoride rFO 1.354   1.357 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 7
CH3CH2SH ethanethiol rCH 1.095   1.098 0.003 1 4
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.004 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.341 0.004 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.518 0.004 1 8
CH3ONO Methyl nitrite rCH 1.102   1.106 0.004 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.569 0.004 3 4
C4H10O Methyl propyl ether rCH 1.093   1.098 0.005 5 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.403 0.005 1 3
C3H8 Propane rCH 1.096   1.101 0.005 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.350 0.005 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.093 0.005 2 3
C4H8 cyclobutane rCH 1.093   1.099 0.006 1 5
C4H6O Cyclobutanone rCC 1.556   1.562 0.006 3 5
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
C4H10O Methyl propyl ether rCH 1.107   1.113 0.006 10 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.098 0.006 3 9
C4H10O Ethoxy ethane rCH 1.092   1.098 0.006 4 10
C5H10 2-Pentene, (Z)- rCH 1.092   1.098 0.006 1 2
C5H8 Cyclopentene rCC 1.518   1.524 0.006 2 4
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CH3CH2SH ethanethiol rCH 1.092   1.098 0.006 1 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.536 0.006 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.097 0.007 1 7
C4H10O Methyl propyl ether rCH 1.091   1.098 0.007 5 8
C4H10O Methyl propyl ether rCH 1.094   1.101 0.007 13 14
CH2CO Ketene rCH 1.083   1.089 0.007 1 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.098 0.007 2 6
Li2 Lithium diatomic rLiLi 2.673   2.680 0.007 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.107 0.007 1 11
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
C6H12 Cyclohexane rCH 1.093   1.101 0.008 1 13
C4H10O Ethoxy ethane rCH 1.090   1.098 0.008 4 12
C2H5F fluoroethane rCH 1.090 ±0.007 1.098 0.008 2 7
C4H6 Cyclobutene rCH 1.094   1.102 0.008 3 7
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
PS phosphorus sulfide rP=S 1.900   1.908 0.008 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.098 0.008 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.096 0.009 1 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.527 0.009 3 7
C3H7SH 1-Propanethiol rCH 1.092   1.101 0.009 5 7
CH3CH2Cl Ethyl chloride rCH 1.090   1.100 0.009 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 7
C3H4N2 1H-Pyrazole rCH 1.080   1.090 0.010 3 4
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.515 0.010 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.387 0.010 5 7
CH3CH2OH Ethanol rCH 1.088   1.098 0.010 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.108 0.010 3 5
C3H4O Methylketene rCH 1.083   1.093 0.010 2 5
CH3CH2CHO Propanal rCH 1.115   1.126 0.011 3 10
C3H4N2 1H-Pyrazole rCH 1.083   1.094 0.011 5 6
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.456 0.011 7 8
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.106 0.011 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.097 0.011 3 8
CH3NC methyl isocyanide rCH 1.094   1.105 0.011 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
CH3CHO Acetaldehyde rCH 1.086   1.097 0.011 2 5
C3H4N2 1H-Pyrazole rCH 1.082   1.093 0.011 1 2
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
C4H10O Methyl propyl ether rCH 1.099   1.110 0.011 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.106 0.011 5 8
C6H5OCH3 Anisole rCO 1.399   1.411 0.012 1 7
C6H5OH phenol rCH 1.084   1.096 0.012 2 9
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.543 0.012 1 2
C6H5OH phenol rCH 1.082   1.095 0.013 4 11
C4H6 Cyclobutene rCH 1.083   1.096 0.013 1 5
CH3ONO Methyl nitrite rCH 1.090   1.103 0.013 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.093 0.013 2 6
CH2 Methylene rCH 1.085   1.098 0.013 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.537 0.013 1 3
C2H5N Aziridine rCH 1.084   1.097 0.013 3 6
CH3CH2SH ethanethiol rCH 1.090   1.103 0.013 2 7
C3H7SH 1-Propanethiol rCH 1.090   1.103 0.013 8 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.108 0.013 1 2
C4H10O Ethoxy ethane rCH 1.100   1.113 0.013 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.549 0.013 1 2
C4H10O Methyl propyl ether rCC 1.530   1.543 0.013 5 13
C2H5N Aziridine rCH 1.083   1.096 0.013 3 5
C5H5N Pyridine rC:C 1.390   1.403 0.013 3 5
BO boron monoxide rB=O 1.205   1.218 0.013 1 2
C4H6 Cyclobutene rCC 1.517   1.530 0.013 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.098 0.014 2 6
BH Boron monohydride rBH 1.232   1.247 0.014 1 2
C5H9N Pentanenitrile rCC 1.478   1.492 0.014 4 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.015 1 3
C7H16 heptane rCC 1.534   1.549 0.015 1 2
B2H6 Diborane rBH 1.320   1.335 0.015 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
C3H4O Methylketene rCH 1.083   1.098 0.015 3 6
C6H8 1,3-Cyclohexadiene rCC 1.466   1.481 0.015 2 3
C6H5OH phenol rC:C 1.398   1.413 0.015 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.094 0.015 2 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.527 0.015 2 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.524 0.016 2 6
CH2NN diazomethane rHC 1.075   1.091 0.016 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.526 0.016 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.104 0.016 5 6
C10H8 naphthalene rC:C 1.410   1.426 0.016 2 3
C2 Carbon diatomic rC=C 1.243   1.259 0.016 1 2
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
C2H3 vinyl rCH 1.085   1.101 0.016 2 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.124 0.016 1 5
CH2NN diazomethane rC=N 1.300   1.317 0.017 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.017 1 3
CH3OCHO methyl formate rCH 1.086   1.103 0.017 1 5
C2H2 Acetylene rCH 1.063   1.080 0.017 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.101 0.017 3 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.103 0.017 2 7
C3H4 cyclopropene rCH 1.072   1.090 0.018 2 4
BN boron nitride rB=N 1.325   1.343 0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.546 0.018 1 3
CH3CCH propyne rCH 1.060   1.078 0.018 3 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.104 0.019 2 4
CH3OCHO methyl formate rCH 1.101   1.120 0.019 3 8
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.106 0.020 3 5
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.944 0.020 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.452 0.020 8 10
C3H7SH 1-Propanethiol rCC 1.529   1.549 0.020 7 10
CH3CHS Thioacetaldehyde rCH 1.089   1.109 0.020 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.110 0.020 1 2
C6H5OH phenol rCH 1.076   1.096 0.020 3 10
HBr hydrogen bromide rHBr 1.414 ±0.000 1.435 0.020 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.100 0.021 1 9
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.572 0.021 3 6
HS Mercapto radical rSH 1.341   1.362 0.021 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.116 0.021 1 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.535 0.021 1 4
PN Phosphorus mononitride rP#N 1.491   1.512 0.021 1 2
C3H6O Propylene oxide rCC 1.513   1.535 0.022 2 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.964 0.022 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.104 0.022 2 8
C4H4N2 1,3-Diazine rCH 1.079   1.102 0.023 3 9
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.373 0.023 1 4
C3H7N Cyclopropylamine rCH 1.080   1.103 0.023 1 2
BF3 Borane, trifluoro- rBF 1.307   1.331 0.024 1 2
CS carbon monosulfide rC#S 1.535   1.559 0.024 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.494 0.024 1 5
C4H10O Methyl propyl ether rCH 1.086   1.110 0.024 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.499 0.024 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.191 0.025 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.533 0.026 1 2
C4H4N2 Succinonitrile rCC 1.465   1.491 0.026 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.108 0.026 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.501 0.026 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.117 0.027 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.490 0.027 2 3
CH3CH2OH Ethanol rCH 1.086   1.113 0.027 2 8
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.158 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
C4H10O Ethoxy ethane rCC 1.517   1.545 0.028 2 4
LiOH lithium hydroxide rOH 0.969   0.999 0.030 1 3
C6H5OCH3 Anisole rCO 1.433   1.463 0.030 7 8
C5H10 2-Pentene, (Z)- rCC 1.490   1.520 0.030 8 14
C4H6 Methylenecyclopropane rCC 1.457   1.487 0.030 2 5
C5H8 Spiropentane rCC 1.470   1.500 0.030 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.360 0.031 1 7
CH2CHCH2CH3 1-Butene rCC 1.493   1.524 0.031 2 3
C4H4N2 1,3-Diazine rC:N 1.350   1.382 0.032 3 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.458 0.032 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.251 0.032 1 4
C4H4N2 Pyridazine rCH 1.064   1.097 0.033 1 5
CH3COCl Acetyl Chloride rCC 1.506   1.539 0.033 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.549 0.033 10 13
SiF silicon monofluoride rSiF 1.604   1.638 0.034 1 2
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
CH3OCHO methyl formate rCO 1.437   1.471 0.034 1 2
C2H Ethynyl radical rCH 1.047   1.081 0.034 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.505 0.034 1 2
C4H10O Methyl propyl ether rCC 1.516   1.551 0.035 10 13
HS+ sulfur monohydride cation rHS 1.374   1.410 0.035 1 2
Br2 Bromine diatomic rBrBr 2.281   2.317 0.036 1 2
C2H2O2 Ethanedial rCC 1.526   1.562 0.036 1 2
NF nitrogen fluoride rNF 1.317   1.355 0.038 1 2
C3H3NO Oxazole rCO 1.357   1.397 0.039 1 5
CN Cyano radical rC#N 1.172   1.211 0.039 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.019 0.039 6 8
ClCN chlorocyanogen rC#N 1.161   1.200 0.039 2 3
C4H6O Cyclobutanone rCC 1.527   1.567 0.040 2 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.098 0.040 12 13
CH3ONO Methyl nitrite rCO 1.437   1.477 0.040 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.227 0.040 1 3
C6H5OH phenol rCO 1.364   1.404 0.040 1 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.058 0.040 2 6
MgOH magnesium hydroxide rMgO 1.767   1.808 0.041 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.832 0.042 1 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.512 0.042 1 2
HO2 Hydroperoxy radical rOO 1.331   1.373 0.042 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.208 0.042 2 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.457 0.042 3 4
C5H10 2-Pentene, (E)- rCC 1.484   1.527 0.043 4 11
C4H10O Methyl propyl ether rCO 1.413   1.457 0.044 1 9
CH3CH2CHO Propanal rCC 1.509   1.553 0.044 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.269 0.045 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.096 0.045 1 2
CCl2O Phosgene rC=O 1.177   1.222 0.045 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.636 0.046 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.462 0.046 1 5
C4H10O Propane, 2-methoxy- rCO 1.422   1.469 0.047 5 14
S2 Sulfur diatomic rS=S 1.889   1.937 0.047 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.459 0.048 1 2
HOBr Hypobromous acid rBrO 1.834   1.884 0.050 2 3
OCSe Carbonyl selenide rC=O 1.159   1.209 0.050 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.366 0.050 1 3
NH2CONH2 Urea rNH 0.998   1.048 0.051 4 8
C4H10O Ethoxy ethane rCO 1.411   1.462 0.051 1 2
SiH3F monofluorosilane rSiF 1.595   1.645 0.051 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.557 0.052 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.244 0.052 2 4
CH2CO Ketene rC=O 1.162   1.215 0.053 2 3
HNCO Isocyanic acid rC=O 1.164   1.218 0.054 3 4
C4H4N2 1,3-Diazine rC:N 1.328   1.383 0.055 2 6
C4H10O Methyl propyl ether rCO 1.408   1.463 0.055 9 10
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.088 0.055 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.184 0.056 1 2
SF Monosulfur monofluoride rSF 1.599   1.656 0.056 1 2
HClO4 perchloric acid rHO 0.980   1.039 0.059 3 6
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.338 0.063 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.338 0.063 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.412 0.064 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.823 0.064 1 2
H2O Water rOH 0.958 ±0.000 1.022 0.064 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.084 0.064 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.370 0.065 2 4
PO Phosphorus monoxide rP=O 1.476   1.541 0.065 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.777 0.065 2 6
CHClCCl2 Trichloroethylene rCCl 1.720   1.785 0.065 2 5
SiF4 Silicon tetrafluoride rSiF 1.554   1.621 0.067 1 2
O2 Oxygen diatomic rO=O 1.208   1.275 0.067 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.421 0.068 5 10
CH2O2 Dioxirane rCO 1.388 ±0.004 1.457 0.070 1 4
HOBr Hypobromous acid rOH 0.961   1.031 0.070 1 2
C3O2 Carbon suboxide rC=O 1.146   1.216 0.070 2 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.288 0.071 2 5
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.897 0.072 1 2
CH3ONO Methyl nitrite rNO 1.398   1.470 0.072 2 6
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.990 0.072 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.209 0.073 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.075 0.073 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.990 0.073 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.871 0.073 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.571 0.074 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.200 0.076 1 5
HO2 Hydroperoxy radical rOH 0.971   1.047 0.076 1 3
N2 Nitrogen diatomic rN#N 1.098   1.174 0.076 1 2
NH Imidogen rNH 1.036   1.113 0.076 1 2
OH Hydroxyl radical rOH 0.970   1.047 0.077 1 2
CH2NN diazomethane rN=N 1.139   1.217 0.078 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.232 0.079 1 2
CH3OCHO methyl formate rCO 1.334   1.414 0.080 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.580 0.080 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.520 0.080 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.265 0.083 6 7
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.629 0.083 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.199 0.084 1 2
PO- phosphorus monoxide anion rOP 1.540   1.624 0.084 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.804 0.085 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.377 0.085 1 2
ClCN chlorocyanogen rCCl 1.629   1.717 0.088 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.734 0.088 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.290 0.088 2 4
CCl2O Phosgene rCCl 1.737   1.827 0.091 2 3
MgOH magnesium hydroxide rOH 0.940   1.032 0.092 1 3
HNO3 Nitric acid rNO 1.406   1.499 0.093 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.671 0.094 1 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.238 0.096 1 3
ScH Scandium monohydride rHSc 1.775 ±0.000 1.872 0.096 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.860 0.096 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.710 0.098 1 3
SCl sulfur monochloride rSCl 1.975   2.076 0.101 1 2
HOCl hypochlorous acid rClO 1.691   1.792 0.101 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.911 0.101 1 3
SSO Disulfur monoxide rS=S 1.884   1.986 0.102 2 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.731 0.102 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.868 0.106 1 3
SO Sulfur monoxide rS=O 1.481   1.588 0.107 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.535 0.111 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.099 0.111 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.292 0.112 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.560 0.117 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.724 0.117 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.521 0.119 1 4
BrO Bromine monoxide rOBr 1.718   1.837 0.120 1 2
O2+ diatomic oxygen cation rOO 1.116   1.237 0.121 1 2
CCl2 dichloromethylene rCCl 1.711   1.838 0.126 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.665 0.131 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.156 0.136 1 2
OH- hydroxide anion rOH 0.964   1.101 0.137 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.738 0.142 1 3
CaCl calcium monochloride rClCa 2.437   2.581 0.145 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.738 0.153 1 3
CCl carbon monochloride rCCl 1.649   1.804 0.154 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.751 0.155 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.904 0.157 1 3
SSO Disulfur monoxide rS=O 1.456   1.615 0.158 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.580 0.167 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.884 0.171 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.070 0.179 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.619 0.188 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.909 0.188 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.966 0.189 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.734 0.189 1 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.244 0.204 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.744 0.205 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.190 0.223 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.911 0.308 1 3
C3H3NO Oxazole rCH 1.075   1.426 0.351 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.455 0.368 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.973 0.375 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.791 0.377 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.785 0.385 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.792 0.388 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 2.053 0.412 1 3
435 molecules.