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 PBEPBE/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.530 -0.046 11 15
KF Potassium Fluoride rKF 2.171 ±0.000 2.131 -0.041 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.093 -0.037 2 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.435 -0.037 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.523 -0.037 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.213 -0.033 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.742 -0.033 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.149 -0.031 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.234 -0.030 1 2
C6H5OCH3 Anisole rCO 1.399   1.370 -0.029 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.507 -0.029 1 5
CuH Copper monohydride rHCu 1.463   1.434 -0.029 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.539 -0.022 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.945 -0.022 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.358 -0.019 5 7
C5H9N Pentanenitrile rCC 1.478   1.459 -0.019 4 6
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.488 -0.018 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.496 -0.017 1 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.096 -0.016 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.499 -0.015 3 9
C7H16 heptane rCH 1.121 ±0.007 1.106 -0.015 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.517 -0.014 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.962 -0.014 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.102 -0.013 2 6
C9H8 Indene rCC 1.415 ±0.170 1.403 -0.012 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 1.990 -0.012 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.501 -0.012 9 10
C2H2O2 Ethanedial rCH 1.132   1.120 -0.012 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.105 -0.012 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.540 -0.011 9 12
C3H8O2 1,3-Propanediol rOH 0.980   0.970 -0.010 6 8
LiOH lithium hydroxide rOH 0.969   0.960 -0.009 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.423 -0.009 8 10
C4H4N2 Succinonitrile rCC 1.561   1.552 -0.009 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.102 -0.009 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
C6H5OCH3 Anisole rCO 1.433   1.425 -0.008 7 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.096 -0.008 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.101 -0.008 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.097 -0.008 2 5
N2O3 Dinitrogen trioxide rN=O 1.217   1.210 -0.007 2 5
CH3COCl Acetyl Chloride rCC 1.506   1.499 -0.007 1 2
Cu2 Copper dimer rCuCu 2.220   2.213 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.459 -0.006 1 3
C5H8 Cyclopentene rCC 1.518   1.512 -0.006 2 4
C3H6O Propylene oxide rCC 1.513   1.507 -0.006 2 6
C4H4N2 1,3-Diazine rC:N 1.350   1.344 -0.006 3 5
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
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.471 -0.004 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.514 -0.004 3 7
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.508 -0.004 2 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.364 -0.004 1 2
CH3CH2CHO Propanal rCH 1.103   1.099 -0.004 1 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.512 -0.003 4 5
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.429 -0.003 4 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.380 -0.002 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.368 -0.002 1 2
C5H5N Pyridine rC:C 1.400   1.398 -0.002 2 5
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.343 -0.002 2 3
LiOH lithium hydroxide rLiO 1.582   1.580 -0.002 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.464 -0.002 2 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.743 -0.002 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.328 -0.001 1 7
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
C7H16 heptane rCC 1.534   1.533 -0.001 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.476 -0.000 5 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.219 -0.000 1 4
KH Potassium hydride rHK 2.243 ±0.001 2.242 -0.000 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 -0.000 1 3
CH2NN diazomethane rC=N 1.300   1.300 -0.000 1 2
CH3ONO Methyl nitrite rCH 1.102   1.102 -0.000 1 4
C8H8 cubane rCH 1.097   1.097 -0.000 1 9
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.350 0.000 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.090 0.000 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.345 0.000 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.529 0.000 7 10
CH3ONO Methyl nitrite rCO 1.437   1.438 0.001 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.472 0.001 1 5
C5H12O Butane, 1-methoxy- rCO 1.415   1.416 0.001 3 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.102 0.002 5 11
C4H10O Methyl propyl ether rCC 1.530   1.532 0.002 5 13
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.089 0.002 11 12
CH3COCl Acetyl Chloride rC=O 1.187   1.189 0.002 1 3
HClO4 perchloric acid rHO 0.980   0.982 0.002 3 6
C4H10O Ethoxy ethane rCC 1.517   1.519 0.002 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
CH2 Methylene rCH 1.085   1.087 0.002 1 2
CH3CH2OH Ethanol rCH 1.098   1.100 0.002 1 6
CaCl calcium monochloride rClCa 2.437   2.439 0.002 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.271 0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.511 0.002 2 3
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.351 0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.093 0.003 1 3
C4H10O Methyl propyl ether rCO 1.413   1.416 0.003 1 9
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.466 0.003 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.099 0.003 1 5
C6H8 1,3-Cyclohexadiene rCH 1.090   1.094 0.004 1 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.104 0.004 3 6
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
CH3ONO Methyl nitrite rN=O 1.182   1.186 0.004 6 7
C6H6 Fulvene rCC 1.470 ±0.004 1.474 0.004 1 3
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 4
C4H6O Cyclobutanone rCC 1.556   1.560 0.004 3 5
C3H4N2 1H-Pyrazole rCH 1.082   1.086 0.004 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.518 0.004 1 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.416 0.005 1 2
BH+ boron monohydride cation rHB 1.215   1.219 0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.088 0.005 5 6
C4H4N2 1,3-Diazine rCH 1.087   1.092 0.005 1 7
HF+ hydrogen fluoride cation rHF 1.014   1.019 0.005 1 2
C2H Ethynyl radical rC#C 1.217   1.221 0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.102 0.005 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.093 0.005 2 3
C6H12 Cyclohexane rCH 1.101   1.106 0.005 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.100 0.005 5 8
C3H4N2 1H-Imidazole rCN 1.377   1.383 0.005 3 9
N2O3 Dinitrogen trioxide rN=O 1.142   1.147 0.005 1 3
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
CH2CO Ketene rCH 1.083   1.088 0.005 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.086 0.006 3 4
O2+ diatomic oxygen cation rOO 1.116   1.122 0.006 1 2
CH3ONO Methyl nitrite rCH 1.090   1.096 0.006 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.361 0.006 3 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
CH3CCH propyne rCH 1.096   1.102 0.006 1 5
CH3NC methyl isocyanide rCH 1.094   1.100 0.006 1 4
C6H5OH phenol rC:C 1.398   1.404 0.006 1 2
CN Cyano radical rC#N 1.172   1.178 0.006 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.932 0.006 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.552 0.006 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
C4H10O Methyl propyl ether rCH 1.093   1.099 0.006 5 6
C2H2 Acetylene rC#C 1.203   1.209 0.006 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.476 0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
HO2 Hydroperoxy radical rOO 1.331   1.337 0.007 1 2
CCl2O Phosgene rC=O 1.177   1.183 0.007 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.085 0.007 3 4
NO Nitric oxide rN=O 1.154 ±0.000 1.161 0.007 1 2
NO+ nitric oxide cation rN=O 1.066   1.073 0.007 1 2
C6H5OH phenol rCO 1.364   1.371 0.007 1 7
CH3CHS Thioacetaldehyde rCH 1.090   1.097 0.007 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.487 0.007 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.535 0.007 1 3
C4H10O Methyl propyl ether rCC 1.516   1.524 0.008 10 13
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
C2H2 Acetylene rCH 1.063   1.071 0.008 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.406 0.008 1 3
C3H4N2 1H-Imidazole rCN 1.364   1.372 0.008 8 9
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.098 0.008 1 4
C4H8 cyclobutane rCH 1.093   1.101 0.008 1 5
KBr Potassium Bromide rKBr 2.821 ±0.000 2.829 0.008 1 2
C3H8 Propane rCH 1.096   1.104 0.008 1 4
CH3OCHO methyl formate rCH 1.101   1.109 0.008 3 8
CN- cyanide anion rC#N 1.177 ±0.004 1.185 0.008 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.059 0.008 1 2
C10H8 naphthalene rC:C 1.410   1.418 0.008 2 3
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.029 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.100 0.008 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.124 0.008 1 2
C4H6 Cyclobutene rCH 1.094   1.102 0.008 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.104 0.009 1 4
C4H10O Ethoxy ethane rCH 1.092   1.101 0.009 4 10
N3 azide radical rNN 1.181   1.190 0.009 1 2
FO Oxygen monofluoride rFO 1.354   1.363 0.009 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.087 0.009 7 8
BN boron nitride rB=N 1.325   1.334 0.009 1 2
ClCN chlorocyanogen rC#N 1.161   1.170 0.009 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.553 0.009 3 4
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.397 0.009 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.109 0.009 1 11
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 8
C4H10O Methyl propyl ether rCH 1.094   1.103 0.009 13 14
OCSe Carbonyl selenide rC=O 1.159   1.168 0.009 1 2
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
C4H10O Methyl propyl ether rCH 1.091   1.101 0.010 5 8
N2 Nitrogen diatomic rN#N 1.098   1.107 0.010 1 2
C6H12 Cyclohexane rCH 1.093   1.103 0.010 1 13
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.102 0.010 3 9
C4H6 Cyclobutene rCH 1.083   1.093 0.010 1 5
BO boron monoxide rB=O 1.205   1.214 0.010 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.087 0.010 5 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.100 0.010 2 7
C2H5F fluoroethane rCC 1.505 ±0.007 1.515 0.010 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.102 0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.125 0.010 3 10
CH2O2 Dioxirane rCH 1.090 ±0.002 1.100 0.010 1 2
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.100 0.010 9 11
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
C4H10O Ethoxy ethane rCH 1.090   1.100 0.010 4 12
C2H5N Aziridine rCH 1.083   1.093 0.010 3 5
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.483 0.010 1 3
BeO beryllium oxide rBe=O 1.331   1.341 0.010 1 2
C5H5N Pyridine rC:C 1.390   1.400 0.010 3 5
CH2NN diazomethane rN=N 1.139   1.149 0.010 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.181 0.010 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.010 1 2
C4H10O Methyl propyl ether rCH 1.099   1.109 0.010 1 2
D2 Deuterium diatomic rDD 0.742   0.752 0.010 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.928 0.010 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.100 0.010 8 10
H2 Hydrogen diatomic rHH 0.741   0.752 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
HD Deuterium hydride rDH 0.741   0.752 0.010 1 2
CH2CO Ketene rC=O 1.162   1.173 0.011 2 3
C2H5N Aziridine rCH 1.084   1.095 0.011 3 6
N2O3 Dinitrogen trioxide rN=O 1.202   1.213 0.011 2 4
OCSe Carbonyl selenide rC=Se 1.709   1.720 0.011 1 3
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.102 0.011 2 6
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.527 0.011 10 13
NF nitrogen fluoride rNF 1.317   1.328 0.011 1 2
CH2NN diazomethane rHC 1.075   1.086 0.011 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.928 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.100 0.011 9 10
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.348 0.011 1 2
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
C4H10O Ethoxy ethane rCH 1.100   1.111 0.011 2 6
C3H7SH 1-Propanethiol rCH 1.092   1.103 0.011 5 7
CH2CHF Ethene, fluoro- rCH 1.082   1.093 0.011 1 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.327 0.011 1 3
C3H4 cyclopropene rCH 1.088   1.099 0.011 1 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.011 2 7
NS+ nitrogen sulfide cation rNS 1.440   1.451 0.011 1 2
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.427 0.011 1 5
CH3CHO Acetaldehyde rCH 1.086   1.097 0.011 2 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.502 0.012 8 14
CH2CHCl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.304 0.012 1 2
SH+ sulfur monohydride cation rHS 1.374   1.386 0.012 1 2
CH3OCHO methyl formate rCO 1.437   1.449 0.012 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.678 0.012 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.279 0.012 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.547 0.012 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.094 0.012 1 3
H2CS Thioformaldehyde rC=S 1.611   1.623 0.012 1 2
LiO lithium oxide rLiO 1.688   1.700 0.012 1 2
H2O Water rOH 0.958 ±0.000 0.970 0.012 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.103 0.012 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.092 0.012 2 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.607 0.012 1 2
C4H10O Ethoxy ethane rCO 1.411   1.423 0.012 1 2
O2 Oxygen diatomic rO=O 1.208   1.220 0.013 1 2
C3H4 cyclopropene rCH 1.072   1.085 0.013 2 4
CH3CH2OH Ethanol rCH 1.088   1.101 0.013 1 5
HNCO Isocyanic acid rC=O 1.164   1.176 0.013 3 4
CHONH2 formamide rNH 1.001   1.014 0.013 3 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.350 0.013 3 5
ClCN chlorocyanogen rCCl 1.629   1.642 0.013 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
C4H4N2 1,3-Diazine rCH 1.082   1.095 0.013 2 8
NaH sodium hydride rNaH 1.887 ±0.000 1.900 0.013 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.340 0.013 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.471 0.014 2 5
AlN Aluminum nitride rN#Al 1.786   1.800 0.014 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.103 0.014 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.099 0.014 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.101 0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.565 0.014 3 6
BeS beryllium sulfide rBe=S 1.742   1.756 0.014 1 2
OH Hydroxyl radical rOH 0.970   0.984 0.014 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.450 0.015 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.727 0.015 2 6
C4H6O Cyclobutanone rCC 1.527   1.542 0.015 2 3
CHONH2 formamide rNH 1.001   1.016 0.015 3 5
C4H4N2 1,3-Diazine rC:N 1.328   1.343 0.015 2 6
BeH beryllium monohydride rBeH 1.343   1.358 0.016 1 2
PN Phosphorus mononitride rP#N 1.491   1.506 0.016 1 2
F2 Fluorine diatomic rFF 1.412   1.428 0.016 1 2
HOBr Hypobromous acid rOH 0.961   0.977 0.016 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.708 0.016 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
C4H10O Methyl propyl ether rCO 1.408   1.424 0.016 9 10
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
CH3NHCH3 Dimethylamine rCH 1.084   1.101 0.017 3 9
P2+ phosphorus dimer cation rPP 1.986   2.003 0.017 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.096 0.017 3 9
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
SiH4 Silane rSiH 1.480 ±0.000 1.497 0.017 1 2
HO2 Hydroperoxy radical rOH 0.971   0.988 0.017 1 3
C5H8 Spiropentane rCC 1.470   1.487 0.017 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.103 0.017 3 5
BS boron sulfide rBS 1.609   1.626 0.017 1 2
C3H3NO Oxazole rCO 1.357   1.375 0.017 1 5
SiHCl3 Trichlorosilane rSiH 1.464   1.481 0.017 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.125 0.017 1 5
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
BeCl beryllium chloride rBeCl 1.797   1.815 0.018 1 2
NH Imidogen rNH 1.036   1.054 0.018 1 2
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.018 1 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
CH3OCHO methyl formate rCO 1.334   1.352 0.018 2 3
MgO magnesium oxide rMgO 1.749   1.768 0.019 1 2
P2H4 H2PPH2 rPH 1.417   1.436 0.019 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.441 0.019 5 14
SiH3F monofluorosilane rSiH 1.476   1.495 0.019 1 3
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.294 0.019 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.294 0.019 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.739 0.019 2 5
NH2CONH2 Urea rNH 0.998   1.017 0.019 4 8
P2H4 H2PPH2 rPH 1.414   1.434 0.020 1 4
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.368 0.020 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.529 0.020 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.696 0.020 1 2
P2 Phosphorus diatomic rP#P 1.893   1.913 0.020 1 2
CS carbon monosulfide rC#S 1.535   1.555 0.020 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.895 0.020 1 2
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
BeF Beryllium monofluoride rBeF 1.361   1.382 0.021 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.740 0.021 1 2
H2Se Hydrogen selenide rHSe 1.460   1.481 0.021 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 8 9
HCl+ hydrogen chloride cation rHCl 1.315   1.336 0.022 1 2
SH Mercapto radical rSH 1.341   1.363 0.022 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.506 0.022 4 11
NH+ imidogen cation rHN 1.070 ±0.001 1.092 0.022 1 2
F2O Difluorine monoxide rFO 1.405   1.427 0.022 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.965 0.023 1 2
OH- hydroxide anion rOH 0.964   0.987 0.023 1 2
As2 Arsenic diatomic rAs#As 2.103   2.126 0.023 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.813 0.023 1 3
CH3CH2OH Ethanol rCH 1.086   1.109 0.023 2 8
C4H10O Methyl propyl ether rCH 1.086   1.110 0.024 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.472 0.024 1 2
BH Boron monohydride rBH 1.232   1.257 0.024 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.634 0.025 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.527 0.025 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.536 0.025 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.950 0.025 1 4
AlC Aluminum carbide rC=Al 1.955   1.981 0.026 1 2
MgOH magnesium hydroxide rOH 0.940   0.966 0.026 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.960 0.026 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.678 0.026 1 2
MgS magnesium sulfide rMgS 2.143   2.169 0.027 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.285 0.027 1 2
AlS Aluminum sulfide rAlS 2.029   2.056 0.027 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.470 0.027 1 2
C3O2 Carbon suboxide rC=O 1.146   1.173 0.027 2 4
C2H Ethynyl radical rCH 1.047   1.074 0.027 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.852 0.027 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.791 0.028 1 3
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.381 0.028 5 10
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.028 1 2
C4H4N2 Pyridazine rCH 1.064   1.092 0.028 1 5
PS phosphorus sulfide rP=S 1.900   1.929 0.029 1 2
As4 Arsenic tetramer rAsAs 2.435   2.464 0.029 1 2
GeH germylidene rHGe 1.588   1.617 0.029 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.953 0.029 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.334 0.029 2 4
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.117 0.029 2 5
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.390 0.029 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.412 0.030 1 4
AlO Aluminum monoxide rAlO 1.618   1.648 0.030 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.107 0.030 1 2
SiH Silylidyne rSiH 1.520   1.551 0.031 1 2
B2 Boron diatomic rBB 1.590   1.621 0.031 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.960 0.031 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.643 0.031 1 3
SiH+ silicon monohydride cation rHSi 1.504   1.536 0.031 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.455 0.031 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.539 0.032 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.837 0.033 5 8
SiH3Cl chlorosilane rSiCl 2.051   2.083 0.033 1 2
PO Phosphorus monoxide rP=O 1.476   1.509 0.033 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.629 0.033 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.963 0.033 2 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.531 0.034 1 2
CCl2O Phosgene rCCl 1.737   1.771 0.034 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.068 0.035 1 4
NaLi lithium sodium rLiNa 2.889   2.924 0.035 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.055 0.035 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.613 0.036 1 5
CCl carbon monochloride rCCl 1.649   1.685 0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.643 0.036 1 2
AlH aluminum monohydride rAlH 1.648   1.685 0.037 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.640 0.038 1 2
SiH3F monofluorosilane rSiF 1.595   1.633 0.038 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.076 0.039 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.814 0.039 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.817 0.040 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.594 0.040 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.098 0.040 12 13
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.206 0.040 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.453 0.041 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.803 0.041 1 3
HNO3 Nitric acid rNO 1.406   1.448 0.042 1 2
SSO Disulfur monoxide rS=O 1.456   1.499 0.043 1 2
PO- phosphorus monoxide anion rOP 1.540   1.583 0.043 1 2
SiF silicon monofluoride rSiF 1.604   1.649 0.044 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.176 0.046 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.477 0.046 1 2
CCl2 dichloromethylene rCCl 1.711   1.757 0.046 1 2
S2 Sulfur diatomic rS=S 1.889   1.936 0.046 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.792 0.047 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.657 0.047 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.702 0.047 1 2
SO Sulfur monoxide rS=O 1.481   1.529 0.047 1 2
BrO Bromine monoxide rOBr 1.718   1.766 0.048 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.638 0.048 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.464 0.050 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.213 0.050 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.551 0.051 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.585 0.051 1 2
HOBr Hypobromous acid rBrO 1.834   1.887 0.053 2 3
SF Monosulfur monofluoride rSF 1.599   1.652 0.053 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.800 0.053 1 3
SSO Disulfur monoxide rS=S 1.884   1.938 0.054 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.790 0.054 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.852 0.054 1 4
CH3ONO Methyl nitrite rNO 1.398   1.453 0.055 2 6
SCl sulfur monochloride rSCl 1.975   2.032 0.057 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.194 0.058 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.078 0.058 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.589 0.059 1 2
HOCl hypochlorous acid rClO 1.691   1.750 0.059 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.820 0.061 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.871 0.061 1 3
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.955 0.063 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.464 0.064 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.712 0.066 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.694 0.066 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.841 0.067 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.470 0.068 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.192 0.068 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.057 0.069 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.475 0.071 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.617 0.072 1 4
MgOH magnesium hydroxide rMgO 1.767   1.841 0.074 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.667 0.081 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.812 0.091 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.181 0.101 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.792 0.103 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.757 0.116 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.744 0.146 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.290 0.250 1 3
C3H3NO Oxazole rCH 1.075   1.393 0.318 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.416 0.329 1 2
470 molecules.