National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 PBEPBE/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.009 -0.211 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.661 -0.084 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.994 -0.058 1 2
CuH Copper monohydride rHCu 1.463   1.416 -0.047 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.531 -0.045 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.525 -0.035 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.440 -0.032 6 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.508 -0.028 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.748 -0.028 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.219 -0.027 1 2
C6H5OCH3 Anisole rCO 1.399   1.372 -0.027 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.540 -0.021 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.359 -0.018 5 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.908 -0.018 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.498 -0.015 1 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.499 -0.015 3 9
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.490 -0.015 1 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.431 -0.014 7 8
C5H9N Pentanenitrile rCC 1.478   1.464 -0.014 4 6
C7H16 heptane rCH 1.121 ±0.007 1.108 -0.013 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.099 -0.013 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.501 -0.012 9 10
C2H2O2 Ethanedial rCH 1.132   1.121 -0.011 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.520 -0.011 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.540 -0.011 9 12
CH3CH2CH2CH3 Butane rCH 1.117   1.107 -0.010 1 5
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.492 -0.010 1 2
C9H8 Indene rCC 1.415 ±0.170 1.405 -0.010 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.255 -0.010 1 2
C6H5OCH3 Anisole rCO 1.433   1.424 -0.009 7 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
C4H4N2 Succinonitrile rCC 1.561   1.554 -0.007 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.104 -0.007 3 4
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.419 -0.007 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.973 -0.007 6 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.097 -0.007 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.364 -0.006 1 2
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
C3H6O Propylene oxide rCC 1.513   1.509 -0.004 2 6
C3H8O2 Methane, dimethoxy- rCO 1.432   1.428 -0.004 4 6
CH3COCl Acetyl Chloride rCC 1.506   1.502 -0.004 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.515 -0.003 3 7
C4H4N2 1,3-Diazine rC:N 1.350   1.347 -0.003 3 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.509 -0.003 2 5
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.562 -0.002 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.088 -0.002 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.473 -0.002 3 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.471 -0.002 1 3
C4H4N2 Succinonitrile rCC 1.465   1.463 -0.002 1 3
LiCl- lithium chloride anion rLiCl 2.180   2.179 -0.001 1 2
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
CH2NN diazomethane rC=N 1.300   1.299 -0.001 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.349 -0.001 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.367 -0.001 1 2
B2H6 Diborane rBH 1.200   1.200 -0.000 1 5
C6H8 1,3-Cyclohexadiene rCC 1.466   1.466 -0.000 2 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.345 -0.000 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.709 -0.000 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.475 -0.000 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.516 0.000 4 5
C5H12O Butane, 1-methoxy- rCO 1.415   1.415 0.000 3 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.217 0.000 2 5
C6H6 Fulvene rCC 1.476 ±0.008 1.476 0.000 5 6
C3H4N2 1H-Imidazole rCN 1.382   1.383 0.000 1 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
C7H16 heptane rCC 1.534   1.535 0.001 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.399 0.001 1 3
C5H5N Pyridine rC:C 1.400   1.401 0.001 2 5
CH3ONO Methyl nitrite rCH 1.102   1.103 0.001 1 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.315 0.001 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.531 0.001 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.536 0.002 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.347 0.002 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.331 0.002 1 7
C8H8 cubane rCH 1.097   1.099 0.002 1 9
C4H10O Methyl propyl ether rCO 1.413   1.415 0.002 1 9
HO2 Hydroperoxy radical rOO 1.331   1.333 0.002 1 2
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
C4H10O Methyl propyl ether rCC 1.530   1.532 0.002 5 13
CH2CHCl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
CH3ONO Methyl nitrite rCO 1.437   1.440 0.003 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.532 0.003 7 10
C6H8 1,3-Cyclohexadiene rCH 1.100   1.103 0.003 5 11
As4 Arsenic tetramer rAsAs 2.435   2.438 0.003 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.090 0.003 11 12
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CH2 Methylene rCH 1.085   1.089 0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
C4H10O Ethoxy ethane rCC 1.517   1.521 0.004 2 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.175 0.004 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.415 0.004 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.467 0.004 2 3
C4H6O Cyclobutanone rCC 1.556   1.560 0.004 3 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.550 0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.535 0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.105 0.005 3 6
CH3CH2CHO Propanal rCC 1.509   1.514 0.005 2 3
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
BH+ boron monohydride cation rHB 1.215   1.220 0.005 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.095 0.005 1 7
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.698 0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.298 0.006 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.476 0.006 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.354 0.006 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.520 0.006 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.096 0.006 1 4
C3H4N2 1H-Pyrazole rCH 1.082   1.088 0.006 1 2
F2 Fluorine diatomic rFF 1.412   1.418 0.006 1 2
HClO4 perchloric acid rHO 0.980   0.986 0.006 3 6
C3H4N2 1H-Imidazole rCN 1.377   1.384 0.006 3 9
C4H4N2 1,3-Diazine rCH 1.087   1.093 0.006 1 7
C4H10O Methyl propyl ether rCH 1.107   1.113 0.006 10 11
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.225 0.006 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.101 0.006 5 8
C6H12 Cyclohexane rCH 1.101   1.108 0.006 1 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
C3H4N2 1H-Pyrazole rCH 1.083   1.090 0.007 5 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.477 0.007 1 2
CH2CO Ketene rCH 1.083   1.089 0.007 1 4
MgO magnesium oxide rMgO 1.749   1.756 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 7
C3H4N2 1H-Pyrazole rCH 1.080   1.087 0.007 3 4
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
C6H5OH phenol rCO 1.364   1.371 0.007 1 7
As2 Arsenic diatomic rAs#As 2.103   2.110 0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.536 0.008 1 3
C4H10O Methyl propyl ether rCH 1.093   1.101 0.008 5 6
CH3NC methyl isocyanide rCH 1.094   1.102 0.008 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.087 0.008 3 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.363 0.008 3 5
C6H5OH phenol rC:C 1.398   1.407 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
D2 Deuterium diatomic rDD 0.742   0.750 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
SH+ sulfur monohydride cation rHS 1.374   1.383 0.009 1 2
H2 Hydrogen diatomic rHH 0.741   0.750 0.009 1 2
HD Deuterium hydride rDH 0.741   0.750 0.009 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.373 0.009 8 9
CH3OCHO methyl formate rCH 1.101   1.110 0.009 3 8
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.009 1 2
C3H8 Propane rCH 1.096   1.105 0.009 1 4
C4H8 cyclobutane rCH 1.093   1.103 0.010 1 5
C4H10O Ethoxy ethane rCH 1.092   1.102 0.010 4 10
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.278 0.010 1 2
FO Oxygen monofluoride rFO 1.354   1.364 0.010 1 2
C4H10O Methyl propyl ether rCC 1.516   1.526 0.010 10 13
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.102 0.010 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.490 0.010 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.426 0.010 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.105 0.010 2 6
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
CH3OCHO methyl formate rCO 1.437   1.447 0.010 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.089 0.010 7 8
CH3COCl Acetyl Chloride rC=O 1.187   1.197 0.010 1 3
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.097 0.011 3 8
NaH sodium hydride rNaH 1.887 ±0.000 1.897 0.011 1 2
C4H10O Methyl propyl ether rCH 1.094   1.105 0.011 13 14
CH3CH(NH2)COOH Alanine rCC 1.544   1.555 0.011 3 4
C4H10O Methyl propyl ether rCH 1.091   1.102 0.011 5 8
C6H8 1,4-Cyclohexadiene rCH 1.100   1.111 0.011 1 11
LiOH lithium hydroxide rLiO 1.582   1.593 0.011 1 2
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
CH3CH2CHO Propanal rCH 1.115   1.126 0.011 3 10
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.103 0.011 3 9
C3H6 Cyclopropane rCC 1.501   1.512 0.011 1 2
CH3OCHO methyl formate rCH 1.086   1.097 0.011 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.101 0.011 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
C6H5OH phenol rCH 1.082   1.093 0.011 4 11
C6H12 Cyclohexane rCH 1.093   1.105 0.011 1 13
C4H10O Ethoxy ethane rCH 1.090   1.101 0.011 4 12
CH3NO3 Methyl nitrate rCH 1.088   1.099 0.011 5 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.102 0.011 2 6
C4H10O Ethoxy ethane rCO 1.411   1.423 0.012 1 2
C4H6 Cyclobutene rCH 1.083   1.095 0.012 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.089 0.012 5 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.107 0.012 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.092 0.012 5 11
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.012 4 5
CH4 Methane rCH 1.087 ±0.001 1.099 0.012 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.954 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
CH3CHO Acetaldehyde rCH 1.114   1.126 0.012 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.027 0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.012 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.400 0.012 1 4
C4H10O Methyl propyl ether rCH 1.099   1.111 0.012 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.090 0.012 3 9
C2H5N Aziridine rCH 1.083   1.095 0.012 3 5
CH2NN diazomethane rHC 1.075   1.087 0.012 1 4
C2H5N Aziridine rCH 1.084   1.096 0.012 3 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.103 0.013 1 2
C5H5N Pyridine rC:C 1.390   1.403 0.013 3 5
CH3CCH propyne rCH 1.060   1.073 0.013 3 4
C5H10 2-Pentene, (Z)- rCC 1.490   1.503 0.013 8 14
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
C6H5OH phenol rCH 1.084   1.097 0.013 2 9
C3H7SH 1-Propanethiol rCH 1.092   1.105 0.013 5 7
C3H7SH 1-Propanethiol rCH 1.090   1.103 0.013 8 10
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.518 0.013 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.529 0.013 10 13
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.095 0.013 1 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.104 0.013 1 3
C4H10O Ethoxy ethane rCH 1.100   1.113 0.013 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.238 0.013 1 2
CN Cyano radical rC#N 1.172   1.185 0.013 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.013 1 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.109 0.014 1 2
C2H2 Acetylene rC#C 1.203   1.216 0.014 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.330 0.014 1 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.100 0.014 2 7
CH3CH2OH Ethanol rCH 1.088   1.102 0.014 1 5
CHONH2 formamide rNH 1.001   1.015 0.014 3 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.340 0.014 1 2
C3H4 cyclopropene rCH 1.088   1.102 0.014 1 6
KF Potassium Fluoride rKF 2.171 ±0.000 2.186 0.014 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
H2CS Thioformaldehyde rC=S 1.611   1.625 0.014 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
N3 azide radical rNN 1.181   1.196 0.015 1 2
NF nitrogen fluoride rNF 1.317   1.332 0.015 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.566 0.015 3 6
C3H4 cyclopropene rCH 1.072   1.087 0.015 2 4
BN boron nitride rB=N 1.325   1.340 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.102 0.015 1 2
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.097 0.015 2 8
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.933 0.015 1 2
CCl2O Phosgene rC=O 1.177   1.192 0.015 1 2
C4H10O Methyl propyl ether rCO 1.408   1.423 0.015 9 10
CHONH2 formamide rNH 1.001   1.017 0.016 3 5
CH3CHS Thioacetaldehyde rCH 1.089   1.105 0.016 1 4
PH+ phosphorus monohydride cation rHP 1.435   1.451 0.016 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.728 0.016 2 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
CH3ONO Methyl nitrite rN=O 1.182   1.198 0.016 6 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.933 0.016 1 2
C4H6O Cyclobutanone rCC 1.527   1.543 0.016 2 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.353 0.016 3 5
C4H6 Methylenecyclopropane rCC 1.457   1.473 0.016 2 5
AsH3 Arsine rHAs 1.511 ±0.000 1.527 0.016 1 2
ClCN chlorocyanogen rCCl 1.629   1.645 0.016 1 2
BeO beryllium oxide rBe=O 1.331   1.347 0.017 1 2
ClCN chlorocyanogen rC#N 1.161   1.177 0.017 2 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.159 0.017 1 3
AlN Aluminum nitride rN#Al 1.786   1.803 0.017 1 2
BO boron monoxide rB=O 1.205   1.221 0.017 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.171 0.017 1 2
HO2 Hydroperoxy radical rOH 0.971   0.988 0.017 1 3
BeF Beryllium monofluoride rBeF 1.361   1.378 0.017 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.694 0.017 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.220 0.018 2 4
C4H10O Propane, 2-methoxy- rCO 1.422   1.440 0.018 5 14
SiH4 Silane rSiH 1.480 ±0.000 1.497 0.018 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.458 0.018 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.284 0.018 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.116 0.018 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.102 0.018 3 9
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.126 0.018 1 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.293 0.018 1 2
OCSe Carbonyl selenide rC=O 1.159   1.177 0.018 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.293 0.018 1 2
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
C4H4N2 1,3-Diazine rC:N 1.328   1.346 0.018 2 6
OH Hydroxyl radical rOH 0.970   0.988 0.018 1 2
CH2NN diazomethane rN=N 1.139   1.157 0.018 2 3
C3H3NO Oxazole rCO 1.357   1.376 0.018 1 5
C4H4N2 1,3-Diazine rCH 1.079   1.098 0.019 3 9
GeH germylidene rHGe 1.588   1.607 0.019 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.105 0.019 3 5
C5H8 Spiropentane rCC 1.470   1.489 0.019 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.134 0.019 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.334 0.019 1 2
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
N2 Nitrogen diatomic rN#N 1.098   1.117 0.019 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.196 0.019 1 2
P2H4 H2PPH2 rPH 1.417   1.436 0.019 1 3
HOBr Hypobromous acid rOH 0.961   0.980 0.019 1 2
SiH3Cl chlorosilane rSiH 1.475   1.495 0.020 1 3
NO+ nitric oxide cation rN=O 1.066   1.085 0.020 1 2
BeH beryllium monohydride rBeH 1.343   1.362 0.020 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.484 0.020 1 2
CH2CO Ketene rC=O 1.162   1.182 0.020 2 3
CH3OCHO methyl formate rCO 1.334   1.354 0.020 2 3
O2+ diatomic oxygen cation rOO 1.116   1.137 0.020 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.113 0.020 1 3
BF3 Borane, trifluoro- rBF 1.307   1.327 0.020 1 2
F2O Difluorine monoxide rFO 1.405   1.425 0.020 1 2
P2H4 H2PPH2 rPH 1.414   1.434 0.020 1 4
NH Imidogen rNH 1.036   1.057 0.020 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 8 9
BeCl beryllium chloride rBeCl 1.797   1.818 0.021 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.530 0.021 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
BeS beryllium sulfide rBe=S 1.742   1.762 0.021 1 2
O2 Oxygen diatomic rO=O 1.208   1.228 0.021 1 2
NH2CONH2 Urea rNH 0.998   1.019 0.021 4 8
CHClCCl2 Trichloroethylene rCCl 1.720   1.741 0.021 2 5
PN Phosphorus mononitride rP#N 1.491   1.512 0.021 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.213 0.021 2 4
SH Mercapto radical rSH 1.341   1.362 0.022 1 2
HNCO Isocyanic acid rC=O 1.164   1.185 0.022 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.812 0.022 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.383 0.022 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.370 0.022 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.092 0.022 1 2
SiH3F monofluorosilane rSiH 1.476   1.498 0.022 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.947 0.022 1 4
BS boron sulfide rBS 1.609   1.631 0.022 1 2
C3H7N Cyclopropylamine rCH 1.080   1.103 0.023 1 2
LiO lithium oxide rLiO 1.688   1.712 0.024 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.948 0.024 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.190 0.024 2 3
C5H10 2-Pentene, (E)- rCC 1.484   1.508 0.024 4 11
CH3Br methyl bromide rCBr 1.934 ±0.000 1.959 0.025 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.900 0.025 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.621 0.025 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.846 0.025 1 2
C4H10O Methyl propyl ether rCH 1.086   1.111 0.025 1 4
NaLi lithium sodium rLiNa 2.889   2.914 0.025 1 2
C2H Ethynyl radical rC#C 1.217   1.242 0.026 1 2
MgS magnesium sulfide rMgS 2.143   2.169 0.026 1 2
CH3CH2OH Ethanol rCH 1.086   1.112 0.026 2 8
P2+ phosphorus dimer cation rPP 1.986   2.012 0.026 1 2
P2 Phosphorus diatomic rP#P 1.893   1.920 0.026 1 2
AlC Aluminum carbide rC=Al 1.955   1.982 0.027 1 2
OH- hydroxide anion rOH 0.964   0.991 0.027 1 2
CS carbon monosulfide rC#S 1.535   1.562 0.027 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.682 0.027 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.764 0.028 1 2
AlO Aluminum monoxide rAlO 1.618   1.647 0.029 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.803 0.029 1 2
C3H5 Allyl radical rCH 1.069   1.098 0.029 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.681 0.029 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.382 0.029 5 10
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.195 0.029 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.118 0.030 2 5
C4H4N2 Pyridazine rCH 1.064   1.094 0.030 1 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.793 0.030 1 3
AlS Aluminum sulfide rAlS 2.029   2.059 0.030 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.412 0.030 1 4
MgOH magnesium hydroxide rOH 0.940   0.970 0.030 1 3
SiH3F monofluorosilane rSiF 1.595   1.625 0.030 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.081 0.031 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.539 0.032 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.541 0.032 1 2
BH Boron monohydride rBH 1.232   1.264 0.032 1 2
C2H Ethynyl radical rCH 1.047   1.079 0.032 1 3
CCl2O Phosgene rCCl 1.737   1.769 0.032 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.290 0.032 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.857 0.032 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.338 0.033 2 4
PF5 Phosphorus pentafluoride rFP 1.577   1.610 0.033 1 5
SiH Silylidyne rSiH 1.520   1.553 0.033 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.963 0.033 2 3
HNO3 Nitric acid rNO 1.406   1.439 0.033 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.111 0.033 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.837 0.033 5 8
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.071 0.034 1 2
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
Br2 Bromine diatomic rBrBr 2.281   2.315 0.034 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.754 0.034 1 2
H2Se Hydrogen selenide rHSe 1.460   1.495 0.035 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.539 0.035 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.647 0.035 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.964 0.035 1 2
SiF silicon monofluoride rSiF 1.604   1.640 0.035 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.478 0.035 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.069 0.036 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.782 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.632 0.037 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.592 0.038 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.535 0.038 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.797 0.039 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.059 0.039 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.630 0.039 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.464 0.040 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.817 0.040 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.040 1 2
PO Phosphorus monoxide rP=O 1.476   1.516 0.041 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.687 0.041 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.643 0.041 1 2
AlH aluminum monohydride rAlH 1.648   1.689 0.041 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
CH3ONO Methyl nitrite rNO 1.398   1.440 0.042 2 6
BrO Bromine monoxide rOBr 1.718   1.760 0.042 1 2
SF Monosulfur monofluoride rSF 1.599   1.642 0.042 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.043 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.806 0.044 1 3
HOBr Hypobromous acid rBrO 1.834   1.878 0.044 2 3
CCl carbon monochloride rCCl 1.649   1.694 0.044 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.843 0.045 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.176 0.046 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.856 0.046 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.674 0.046 1 2
HOCl hypochlorous acid rClO 1.691   1.737 0.046 1 3
S2 Sulfur diatomic rS=S 1.889   1.936 0.046 1 2
SCl sulfur monochloride rSCl 1.975   2.022 0.046 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.183 0.047 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.289 0.047 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.212 0.048 1 2
SSO Disulfur monoxide rS=O 1.456   1.505 0.049 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.462 0.050 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.585 0.051 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.826 0.052 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.176 0.052 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.483 0.052 1 2
SO Sulfur monoxide rS=O 1.481   1.533 0.052 1 2
CCl2 dichloromethylene rCCl 1.711   1.764 0.053 1 2
SSO Disulfur monoxide rS=S 1.884   1.937 0.053 2 3
PO- phosphorus monoxide anion rOP 1.540   1.594 0.054 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.555 0.055 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.043 0.055 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.075 0.055 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.469 0.055 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.948 0.056 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.458 0.056 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.806 0.059 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.727 0.060 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.647 0.062 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.614 0.069 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   1.469 0.069 2 3
BrF3 Bromine trifluoride rFBr 1.721   1.791 0.070 1 2
MgOH magnesium hydroxide rMgO 1.767   1.837 0.070 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.480 0.076 1 4
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.044 0.077 1 2
Li2 Lithium diatomic rLiLi 2.673   2.751 0.078 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.773 0.084 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.176 0.095 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.074 0.098 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.740 0.099 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.705 0.107 1 2
CaCl calcium monochloride rClCa 2.437   2.566 0.129 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.132 0.130 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.297 0.257 1 3
C3H3NO Oxazole rCH 1.075   1.394 0.319 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.415 0.328 1 2
470 molecules.