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

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.010 -0.210 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.960 -0.091 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.656 -0.089 1 2
CuH Copper monohydride rHCu 1.463   1.416 -0.047 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.541 -0.035 11 15
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.440 -0.032 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.214 -0.032 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.533 -0.027 3 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.147 -0.024 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.752 -0.023 1 2
C6H5OCH3 Anisole rCO 1.399   1.376 -0.023 1 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.904 -0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.515 -0.021 1 5
As4 Arsenic tetramer rAsAs 2.435   2.415 -0.020 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.160 -0.020 1 2
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
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.362 -0.015 5 7
C7H16 heptane rCH 1.121 ±0.007 1.106 -0.015 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.102 -0.013 2 6
C2H2O2 Ethanedial rCH 1.132   1.120 -0.012 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.105 -0.012 1 5
C5H9N Pentanenitrile rCC 1.478   1.467 -0.011 4 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.550 -0.011 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.360 -0.010 1 2
C9H8 Indene rCC 1.415 ±0.170 1.406 -0.009 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.496 -0.009 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.505 -0.009 1 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.096 -0.008 1 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.506 -0.008 3 9
LiOH lithium hydroxide rOH 0.969   0.961 -0.008 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.103 -0.008 3 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.337 -0.008 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.972 -0.008 6 8
N(CH3)3 Trimethylamine rCH 1.109   1.102 -0.007 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.523 -0.007 1 2
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.525 -0.006 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.345 -0.005 1 4
As2 Arsenic diatomic rAs#As 2.103   2.098 -0.005 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.509 -0.004 9 10
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.086 -0.004 1 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.100 -0.003 1 6
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.167 -0.003 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.365 -0.003 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.348 -0.002 3 5
C6H5OCH3 Anisole rCO 1.433   1.431 -0.002 7 8
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
CH2CHCl Ethene, chloro- rCH 1.090   1.089 -0.001 1 4
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.264 -0.001 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.425 -0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.709 -0.000 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.398 -0.000 1 3
CH3ONO Methyl nitrite rCH 1.102   1.102 -0.000 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.345 0.000 2 3
CH2NN diazomethane rC=N 1.300   1.300 0.000 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 0.000 9 12
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.088 0.001 11 12
C5H5N Pyridine rC:C 1.400   1.401 0.001 2 5
C4H4N2 Succinonitrile rCC 1.465   1.466 0.001 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.532 0.002 1 3
MgO magnesium oxide rMgO 1.749   1.751 0.002 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.102 0.002 5 11
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.504 0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.219 0.002 2 5
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.221 0.002 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.477 0.002 3 4
C5H8 Cyclopentene rCC 1.518   1.520 0.002 2 4
NaH sodium hydride rNaH 1.887 ±0.000 1.889 0.002 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.483 0.003 1 2
CH2 Methylene rCH 1.085   1.088 0.003 1 2
BH+ boron monohydride cation rHB 1.215   1.217 0.003 1 2
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
CH2NH Methanimine rCH 1.103   1.106 0.003 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.093 0.003 1 7
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.332 0.003 1 7
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.511 0.003 2 6
C3H8O2 Methane, dimethoxy- rCO 1.432   1.435 0.003 4 6
C3H6O Propylene oxide rCC 1.513   1.516 0.003 2 6
C3H4N2 1H-Pyrazole rCH 1.083   1.087 0.004 5 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.696 0.004 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.522 0.004 3 7
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.330 0.004 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.470 0.004 2 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.104 0.004 3 6
HClO4 perchloric acid rHO 0.980   0.984 0.004 3 6
CH3COCl Acetyl Chloride rC=O 1.187   1.191 0.004 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.091 0.004 1 7
NaLi lithium sodium rLiNa 2.889   2.893 0.004 1 2
C4H4N2 Succinonitrile rCC 1.561   1.565 0.004 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.510 0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.100 0.004 1 5
C3H4N2 1H-Pyrazole rCH 1.080   1.084 0.004 3 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.092 0.004 2 3
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.273 0.004 1 2
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
C2H2 Acetylene rCH 1.063   1.068 0.004 1 3
CH2CO Ketene rCH 1.083   1.087 0.005 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.100 0.005 5 8
C6H12 Cyclohexane rCH 1.101   1.106 0.005 1 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.091 0.005 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.102 0.005 5 6
C3H4N2 1H-Imidazole rCH 1.079   1.084 0.005 3 4
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
D2 Deuterium diatomic rDD 0.742   0.747 0.006 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.518 0.006 2 5
H2 Hydrogen diatomic rHH 0.741   0.747 0.006 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.421 0.006 3 4
HD Deuterium hydride rDH 0.741   0.747 0.006 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.068 0.006 4 5
C2H2 Acetylene rC#C 1.203   1.209 0.006 1 2
LiOH lithium hydroxide rLiO 1.582   1.588 0.006 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.172 0.006 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.273 0.006 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.479 0.006 1 3
C4H10O Methyl propyl ether rCH 1.093   1.100 0.007 5 6
BeH beryllium monohydride rBeH 1.343   1.349 0.007 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.470 0.007 2 3
CH3NC methyl isocyanide rCH 1.094   1.101 0.007 1 4
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
C3H4N2 1H-Imidazole rCN 1.382   1.389 0.007 1 5
CH3CCH propyne rCH 1.060   1.067 0.007 3 4
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.086 0.007 7 8
CH3CHS Thioacetaldehyde rCH 1.090   1.097 0.007 2 5
CH3OCHO methyl formate rCH 1.101   1.108 0.007 3 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.571 0.007 1 2
C4H8 cyclobutane rCH 1.093   1.101 0.008 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.094 0.008 3 8
HO2 Hydroperoxy radical rOO 1.331   1.339 0.008 1 2
C4H6 Cyclobutene rCH 1.083   1.091 0.008 1 5
F2 Fluorine diatomic rFF 1.412   1.420 0.008 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
C3H4N2 1H-Imidazole rCH 1.078   1.086 0.008 5 6
C3H8 Propane rCH 1.096   1.104 0.008 1 4
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.479 0.008 1 2
C4H10O Methyl propyl ether rCO 1.413   1.421 0.008 1 9
C4H6 Cyclobutene rCH 1.094   1.102 0.008 3 7
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.506 0.009 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.099 0.009 1 4
C6H5OH phenol rC:C 1.398   1.407 0.009 1 2
C6H5OH phenol rCH 1.082   1.091 0.009 4 11
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.101 0.009 1 3
CH3ONO Methyl nitrite rCO 1.437   1.446 0.009 1 2
AlN Aluminum nitride rN#Al 1.786   1.796 0.009 1 2
C4H10O Ethoxy ethane rCH 1.092   1.101 0.009 4 10
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.093 0.009 2 6
C4H10O Methyl propyl ether rCH 1.094   1.103 0.009 13 14
C5H8 Cyclobutane, methylene- rCC 1.524   1.534 0.010 1 3
CCl2O Phosgene rC=O 1.177   1.186 0.010 1 2
C2H5N Aziridine rCH 1.084   1.094 0.010 3 6
C3H4O Cyclopropanone rCC 1.575   1.585 0.010 3 4
C6H12 Cyclohexane rCH 1.093   1.103 0.010 1 13
BeF Beryllium monofluoride rBeF 1.361   1.371 0.010 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
C7H16 heptane rCC 1.534   1.544 0.010 1 2
C4H10O Methyl propyl ether rCH 1.091   1.101 0.010 5 8
CH2NN diazomethane rHC 1.075   1.085 0.010 1 4
C2H5N Aziridine rCH 1.083   1.093 0.010 3 5
CH3CH2CHO Propanal rCH 1.115   1.125 0.010 3 10
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.102 0.010 3 9
C6H5OH phenol rCH 1.084   1.094 0.010 2 9
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
CH3OCHO methyl formate rCH 1.086   1.096 0.010 1 5
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.545 0.010 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.102 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.100 0.010 9 11
HBr hydrogen bromide rHBr 1.414 ±0.000 1.425 0.010 1 2
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
C3H7SH 1-Propanethiol rCH 1.090   1.100 0.010 8 10
CH2CHCl Ethene, chloro- rCH 1.079   1.090 0.011 2 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.106 0.011 1 4
CN Cyano radical rC#N 1.172   1.183 0.011 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.327 0.011 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.099 0.011 5 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.422 0.011 1 2
C4H10O Methyl propyl ether rCH 1.099   1.110 0.011 1 2
C4H10O Ethoxy ethane rCH 1.090   1.101 0.011 4 12
C2H5F fluoroethane rCH 1.091 ±0.007 1.102 0.011 2 6
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.101 0.011 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.193 0.011 6 7
SiH4 Silane rSiH 1.480 ±0.000 1.491 0.011 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.093 0.011 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.540 0.011 7 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.100 0.011 9 10
HF+ hydrogen fluoride cation rHF 1.014   1.026 0.011 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.011 2 7
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
OCSe Carbonyl selenide rC=O 1.159   1.170 0.012 1 2
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.482 0.012 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.389 0.012 3 9
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.092 0.012 2 6
C4H6 Cyclobutene rCC 1.517   1.529 0.012 1 3
CH3CHO Acetaldehyde rCH 1.086   1.098 0.012 2 5
CN- cyanide anion rC#N 1.177 ±0.004 1.189 0.012 1 2
SH+ sulfur monohydride cation rHS 1.374   1.386 0.012 1 2
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.373 0.012 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.154 0.012 1 3
BeO beryllium oxide rBe=O 1.331   1.343 0.012 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.476 0.012 1 2
C4H10O Ethoxy ethane rCH 1.100   1.112 0.012 2 6
CH2CHF Ethene, fluoro- rCH 1.077   1.089 0.012 2 5
SiH3Cl chlorosilane rSiH 1.475   1.487 0.012 1 3
C4H10O Methyl propyl ether rCC 1.530   1.542 0.012 5 13
BO boron monoxide rB=O 1.205   1.217 0.012 1 2
ClCN chlorocyanogen rC#N 1.161   1.173 0.012 2 3
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.305 0.012 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.012 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.955 0.013 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.930 0.013 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.095 0.013 2 8
C5H5N Pyridine rC:C 1.390   1.403 0.013 3 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.527 0.013 1 4
CH3CH2OH Ethanol rCH 1.088   1.101 0.013 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.544 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.377 0.013 8 9
CH3CH2Cl Ethyl chloride rCH 1.090   1.104 0.013 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.930 0.013 1 2
N3 azide radical rNN 1.181   1.194 0.013 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
C6H5OH phenol rCO 1.364   1.377 0.013 1 7
C2H2O2 Ethanedial rCC 1.526   1.539 0.013 1 2
CF Fluoromethylidyne rCF 1.276   1.290 0.014 1 2
BF3 Borane, trifluoro- rBF 1.307   1.321 0.014 1 2
CH3CH2CHO Propanal rCC 1.509   1.523 0.014 2 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.550 0.014 1 2
C4H10O Ethoxy ethane rCC 1.517   1.531 0.014 2 4
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
N2 Nitrogen diatomic rN#N 1.098   1.112 0.014 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.530 0.014 4 5
NS+ nitrogen sulfide cation rNS 1.440   1.454 0.014 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.560 0.014 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.351 0.014 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.579 0.014 3 4
HBr+ hydrogen bromide cation rHBr 1.448   1.463 0.014 1 2
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
FO Oxygen monofluoride rFO 1.354   1.369 0.015 1 2
CH2CO Ketene rC=O 1.162   1.177 0.015 2 3
H2CS Thioformaldehyde rC=S 1.611   1.626 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.102 0.015 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.760 0.015 1 2
CH2NN diazomethane rN=N 1.139   1.154 0.015 2 3
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.169 0.015 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.130 0.015 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.100 0.015 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.143 0.015 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.450 0.015 1 2
PN Phosphorus mononitride rP#N 1.491   1.506 0.015 1 2
BN boron nitride rB=N 1.325   1.340 0.015 1 2
HO2 Hydroperoxy radical rOH 0.971   0.986 0.016 1 3
C4H6O Cyclobutanone rCC 1.556   1.572 0.016 3 5
NF nitrogen fluoride rNF 1.317   1.333 0.016 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.095 0.016 3 9
C6H5OH phenol rCH 1.076   1.092 0.016 3 10
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.208 0.016 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.114 0.016 3 5
C4H10O Ethoxy ethane rCO 1.411   1.427 0.016 1 2
P2H4 H2PPH2 rPH 1.417   1.433 0.016 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.124 0.016 1 5
LiO lithium oxide rLiO 1.688   1.705 0.017 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.405 0.017 1 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.103 0.017 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.101 0.017 3 9
HNCO Isocyanic acid rC=O 1.164   1.181 0.017 3 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.545 0.017 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.561 0.017 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.433 0.017 1 5
HOBr Hypobromous acid rOH 0.961   0.979 0.018 1 2
H2Se Hydrogen selenide rHSe 1.460   1.478 0.018 1 2
GeH germylidene rHGe 1.588   1.606 0.018 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
BrO Bromine monoxide rOBr 1.718   1.735 0.018 1 2
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
O2+ diatomic oxygen cation rOO 1.116   1.134 0.018 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.184 0.018 2 3
OH Hydroxyl radical rOH 0.970   0.988 0.018 1 2
C3H6 Cyclopropane rCC 1.501   1.519 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.511 0.018 2 3
C4H10O Methyl propyl ether rCC 1.516   1.534 0.018 10 13
ClCN chlorocyanogen rCCl 1.629   1.647 0.018 1 2
P2H4 H2PPH2 rPH 1.414   1.433 0.019 1 4
SiH3F monofluorosilane rSiF 1.595   1.613 0.019 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.476 0.019 2 5
CH3OCHO methyl formate rCO 1.437   1.456 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
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.778 0.020 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.348 0.020 2 6
N2O3 Dinitrogen trioxide rN=O 1.202   1.222 0.020 2 4
SH Mercapto radical rSH 1.341   1.361 0.020 1 2
NH Imidogen rNH 1.036   1.056 0.020 1 2
C3H7N Cyclopropylamine rCH 1.080   1.100 0.020 1 2
NH2CONH2 Urea rNH 0.998   1.018 0.020 4 8
C5H10 2-Pentene, (Z)- rCC 1.490   1.510 0.020 8 14
C2 Carbon diatomic rC=C 1.243   1.263 0.020 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.597 0.020 1 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.675 0.021 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.617 0.021 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.673 0.021 1 2
AlC Aluminum carbide rC=Al 1.955   1.976 0.021 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.042 0.021 1 2
AlO Aluminum monoxide rAlO 1.618   1.639 0.022 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.538 0.022 10 13
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.465 0.022 1 2
BeS beryllium sulfide rBe=S 1.742   1.763 0.022 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.531 0.022 1 2
BS boron sulfide rBS 1.609   1.631 0.022 1 2
C4H10O Methyl propyl ether rCO 1.408   1.430 0.022 9 10
BH Boron monohydride rBH 1.232   1.254 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.856 0.022 2 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.948 0.023 1 4
C5H8 Spiropentane rCC 1.470   1.493 0.023 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.528 0.023 1 2
SiF silicon monofluoride rSiF 1.604   1.627 0.023 1 2
C3H3NO Oxazole rCO 1.357   1.380 0.023 1 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.947 0.023 1 3
MgS magnesium sulfide rMgS 2.143   2.166 0.023 1 2
CS carbon monosulfide rC#S 1.535   1.558 0.023 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.700 0.023 1 2
C4H10O Methyl propyl ether rCH 1.086   1.110 0.024 1 4
CH3CH2OH Ethanol rCH 1.086   1.110 0.024 2 8
HCl+ hydrogen chloride cation rHCl 1.315   1.339 0.024 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.446 0.024 5 14
O2 Oxygen diatomic rO=O 1.208   1.232 0.024 1 2
CH3OCHO methyl formate rCO 1.334   1.358 0.024 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.799 0.024 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.094 0.024 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.535 0.024 1 2
SiH Silylidyne rSiH 1.520   1.545 0.025 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.835 0.025 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.522 0.025 1 2
P2 Phosphorus diatomic rP#P 1.893   1.919 0.025 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.632 0.025 1 2
BeCl beryllium chloride rBeCl 1.797   1.823 0.026 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.738 0.026 2 6
SiF4 Silicon tetrafluoride rSiF 1.554   1.580 0.026 1 2
F2O Difluorine monoxide rFO 1.405   1.431 0.026 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.063 0.026 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.621 0.026 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.901 0.026 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.960 0.026 1 2
MgOH magnesium hydroxide rOH 0.940   0.967 0.027 1 3
OH- hydroxide anion rOH 0.964   0.991 0.027 1 2
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.578 0.027 3 6
P2+ phosphorus dimer cation rPP 1.986   2.013 0.027 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.375 0.027 1 2
C4H4N2 Pyridazine rCH 1.064   1.091 0.027 1 5
KBr Potassium Bromide rKBr 2.821 ±0.000 2.848 0.028 1 2
C4H6O Cyclobutanone rCC 1.527   1.555 0.028 2 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
AlH aluminum monohydride rAlH 1.648   1.676 0.028 1 2
C2H Ethynyl radical rCH 1.047   1.075 0.028 1 3
SiH+ silicon monohydride cation rHSi 1.504   1.533 0.028 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.116 0.028 2 5
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.804 0.030 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.515 0.031 4 11
CH3CH(NH2)COOH Alanine rCC 1.509   1.540 0.031 2 3
C3O2 Carbon suboxide rC=O 1.146   1.177 0.031 2 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.110 0.032 1 2
C2H Ethynyl radical rC#C 1.217   1.249 0.032 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.275 0.033 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.753 0.033 2 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.386 0.033 5 10
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.338 0.033 2 4
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.963 0.033 2 3
SF Monosulfur monofluoride rSF 1.599   1.633 0.034 1 2
SSO Disulfur monoxide rS=O 1.456   1.491 0.034 1 2
B2 Boron diatomic rBB 1.590   1.625 0.035 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.964 0.035 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.860 0.035 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.466 0.035 1 2
PS phosphorus sulfide rP=S 1.900   1.935 0.035 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.840 0.036 8 9
C3H8O2 Methane, dimethoxy- rCO 1.382   1.418 0.036 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.294 0.036 1 2
AlS Aluminum sulfide rAlS 2.029   2.065 0.036 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.450 0.036 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.571 0.037 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.649 0.037 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.450 0.037 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.538 0.038 1 2
PO- phosphorus monoxide anion rOP 1.540   1.578 0.038 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.640 0.039 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.758 0.039 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.090 0.039 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.097 0.039 12 13
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.203 0.040 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.007 0.040 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.547 0.040 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.707 0.040 1 2
SO Sulfur monoxide rS=O 1.481   1.522 0.041 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.689 0.043 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.044 1 2
Br2 Bromine diatomic rBrBr 2.281   2.325 0.044 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.765 0.044 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.834 0.044 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.673 0.044 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.077 0.044 1 4
CCl carbon monochloride rCCl 1.649   1.694 0.045 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.809 0.045 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.067 0.047 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.178 0.048 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.853 0.049 5 8
CCl2O Phosgene rCCl 1.737   1.785 0.049 2 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.185 0.049 1 2
S2 Sulfur diatomic rS=S 1.889   1.939 0.050 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.450 0.050 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.828 0.051 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.637 0.052 1 3
SCl sulfur monochloride rSCl 1.975   2.028 0.052 1 2
HOCl hypochlorous acid rClO 1.691   1.743 0.052 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.743 0.054 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.600 0.055 1 4
HNO3 Nitric acid rNO 1.406   1.461 0.055 1 2
Li2 Lithium diatomic rLiLi 2.673   2.728 0.055 1 2
MgOH magnesium hydroxide rMgO 1.767   1.823 0.056 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.461 0.057 1 4
SSO Disulfur monoxide rS=S 1.884   1.941 0.057 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.035 0.059 1 2
CCl2 dichloromethylene rCCl 1.711   1.770 0.059 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.047 0.059 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.184 0.060 1 5
Cl2+ chlorine diatomic cation rClCl 1.892   1.952 0.060 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.827 0.065 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.087 0.067 1 2
CH3ONO Methyl nitrite rNO 1.398   1.467 0.069 2 6
CH3COCl Acetyl Chloride rCCl 1.798   1.871 0.073 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.480 0.078 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.828 0.081 1 3
CaCl calcium monochloride rClCa 2.437   2.533 0.096 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.740 0.099 1 3
CaH Calcium monohydride rHCa 2.003 ±0.000 2.103 0.101 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.185 0.104 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.704 0.106 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.310 0.270 1 3
C3H3NO Oxazole rCH 1.075   1.400 0.325 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.422 0.335 1 2
463 molecules.