National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C5H10 2-Pentene, (E)- rCC 1.576   1.529 -0.047 11 15
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.219 -0.045 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.526 -0.034 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.442 -0.030 6 8
C6H6 Fulvene rCH 1.130 ±0.030 1.100 -0.030 2 7
C6H5OCH3 Anisole rCO 1.399   1.371 -0.028 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.509 -0.027 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.538 -0.023 1 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.223 -0.023 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.104 -0.022 3 7
CaC Calcium monocarbide rC#Ca 2.302   2.283 -0.019 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 1.984 -0.018 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.497 -0.017 1 8
ScH Scandium monohydride rScH 1.775 ±0.000 1.759 -0.017 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.489 -0.016 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.361 -0.016 5 7
C5H9N Pentanenitrile rCC 1.478   1.465 -0.013 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.518 -0.013 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.502 -0.012 3 9
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.539 -0.012 9 12
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
C4H4N2 Succinonitrile rCC 1.561   1.551 -0.010 1 2
C6H5OCH3 Anisole rCO 1.433   1.423 -0.010 7 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.010 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.504 -0.009 9 10
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
C7H16 heptane rCH 1.121 ±0.007 1.114 -0.007 1 8
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.106 -0.006 1 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.524 -0.006 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.426 -0.006 4 6
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.110 -0.005 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.589 -0.005 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.502 -0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.213 -0.004 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.512 -0.004 4 5
C4H5N (E)-2-Butenenitrile rCC 1.432   1.428 -0.004 8 10
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.504 -0.004 2 6
C3H8O2 1,3-Propanediol rOH 0.980   0.976 -0.004 6 8
CH3CH2CH2CH3 Butane rCH 1.117   1.113 -0.004 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.509 -0.003 2 5
CH3OCHO methyl formate rCO 1.437   1.434 -0.003 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.367 -0.003 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.347 -0.003 3 5
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.413 -0.002 1 2
LiOH lithium hydroxide rOH 0.969   0.967 -0.002 1 3
C2H2O2 Ethanedial rCH 1.132   1.130 -0.002 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.413 -0.002 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.516 -0.002 3 7
C4H4N2 Succinonitrile rCC 1.465   1.464 -0.001 1 3
C7H16 heptane rCC 1.534   1.533 -0.001 1 2
CH3ONO Methyl nitrite rCO 1.437   1.436 -0.001 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.474 -0.001 3 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.654 -0.001 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.104 -0.000 1 7
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.111 -0.000 3 4
CH3COCl Acetyl Chloride rCH 1.105   1.105 0.000 2 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.525 0.001 1 3
C3H4O Cyclopropanone rCC 1.575   1.576 0.001 3 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.351 0.001 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.369 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.478 0.002 5 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.413 0.002 1 2
C5H5N Pyridine rC:C 1.400   1.402 0.002 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.347 0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
C4H10O Ethoxy ethane rCC 1.517   1.520 0.003 2 4
C5H8 Ethenylcyclopropane rCH 1.099   1.102 0.003 1 6
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
C4H6 Cyclobutene rCC 1.517   1.520 0.003 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.333 0.004 1 7
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.349 0.004 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.402 0.004 1 3
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.223 0.004 1 4
CH2NN diazomethane rC=N 1.300   1.304 0.004 1 2
C4H6O Cyclobutanone rCC 1.556   1.560 0.004 3 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.318 0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.550 0.004 1 2
HO2 Hydroperoxy radical rOO 1.331   1.335 0.005 1 2
CH3CH2CHO Propanal rCH 1.103   1.108 0.005 1 6
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.519 0.005 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.469 0.006 2 3
C6H5OH phenol rCO 1.364   1.370 0.006 1 7
C3H3NO Oxazole rCO 1.370 ±0.002 1.376 0.006 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.477 0.007 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.517 0.007 2 3
C2H Ethynyl radical rC#C 1.217   1.224 0.008 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.356 0.008 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.478 0.008 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.196 0.009 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.425 0.009 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.537 0.009 1 3
CH3ONO Methyl nitrite rCH 1.102   1.111 0.009 1 4
C8H8 cubane rCH 1.097   1.106 0.009 1 9
NH4+ ammonium cation rHN 1.029 ±0.000 1.038 0.009 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.553 0.009 3 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.506 0.009 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.367 0.009 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.191 0.009 6 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.097 0.010 11 12
HClO4 perchloric acid rOH 0.980   0.990 0.010 3 6
CH2CHCl Ethene, chloro- rCH 1.090   1.100 0.010 1 4
O2+ diatomic oxygen cation rOO 1.116   1.126 0.010 1 2
C4H10O Ethoxy ethane rCO 1.411   1.421 0.010 1 2
B2H6 Diborane rBH 1.200   1.210 0.010 1 5
CH3CH2CHO Propanal rCH 1.105   1.115 0.010 2 8
C6H5OH phenol rC:C 1.398   1.408 0.010 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.398 0.011 1 4
CH3CH2OH Ethanol rCH 1.098   1.109 0.011 1 6
C2H5F fluoroethane rCC 1.505 ±0.007 1.516 0.011 1 2
FO Oxygen monofluoride rFO 1.354   1.365 0.011 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.366 0.011 3 5
CH3CH2CHO Propanal rCH 1.096   1.107 0.011 1 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.102 0.011 3 9
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.527 0.011 10 13
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.112 0.012 3 6
C5H10 2-Pentene, (Z)- rCC 1.490   1.502 0.012 8 14
N2O3 Dinitrogen trioxide rN=O 1.142   1.154 0.012 1 3
LiOH lithium hydroxide rLiO 1.582   1.594 0.012 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.102 0.012 1 3
NF nitrogen fluoride rNF 1.317   1.329 0.012 1 2
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.166 0.012 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.094 0.012 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.104 0.012 2 7
C4H4N2 1,3-Diazine rCH 1.087   1.100 0.013 1 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.031 0.013 2 6
C3H6 Cyclopropane rCC 1.501   1.514 0.013 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.101 0.013 2 3
CCl2O Phosgene rC=O 1.177   1.190 0.013 1 2
CH2 Methylene rCH 1.085   1.098 0.013 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.096 0.013 5 6
C6H12 Cyclohexane rCH 1.101   1.114 0.013 1 7
MgO magnesium oxide rMgO 1.749   1.762 0.013 1 2
CH2NH Methanimine rCH 1.103   1.116 0.013 1 3
CH3CCH propyne rCH 1.096   1.109 0.013 1 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.216 0.014 2 4
NO+ nitric oxide cation rN=O 1.066   1.079 0.014 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.094 0.014 3 4
CH3NHCH3 Dimethylamine rCH 1.098   1.112 0.014 3 7
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.330 0.014 1 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.100 0.014 3 7
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.421 0.014 2 3
CH2PH H2CPH rCH 1.090 ±0.015 1.104 0.014 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
CH2CO Ketene rCH 1.083   1.097 0.014 1 4
CH3ONO Methyl nitrite rCH 1.090   1.104 0.014 1 3
CH3NC methyl isocyanide rCH 1.094   1.108 0.014 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.109 0.014 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.111 0.014 5 6
N3 azide radical rNN 1.181   1.195 0.014 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.565 0.014 3 6
C5H5N Pyridine rC:C 1.390   1.405 0.015 3 5
CN Cyano radical rC#N 1.172   1.187 0.015 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.113 0.015 2 6
O2 Oxygen diatomic rO=O 1.208   1.223 0.016 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.097 0.016 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.240 0.016 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.131 0.016 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.106 0.016 2 5
NaH sodium hydride rNaH 1.887 ±0.000 1.902 0.016 1 2
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
C4H10O Ethoxy ethane rCH 1.092   1.108 0.016 4 10
C3H8 Propane rCH 1.096   1.112 0.016 1 4
C2H2 Acetylene rCH 1.063   1.079 0.016 1 3
C4H8 cyclobutane rCH 1.093   1.110 0.016 1 5
CH2NN diazomethane rN=N 1.139   1.155 0.016 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.108 0.016 4 11
BO boron monoxide rB=O 1.205   1.221 0.017 1 2
C4H6O Cyclobutanone rCC 1.527   1.544 0.017 2 3
C4H6 Cyclobutene rCH 1.094   1.111 0.017 3 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.117 0.017 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.109 0.017 1 3
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.490 0.017 1 3
BN boron nitride rB=N 1.325   1.342 0.017 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.112 0.017 2 6
C6H5OH phenol rCH 1.082   1.099 0.017 4 11
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
B2H6 Diborane rBH 1.320   1.337 0.017 1 3
H2CS Thioformaldehyde rC=S 1.611   1.628 0.017 1 2
C3H6 Cyclopropane rCH 1.083   1.100 0.017 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.103 0.017 3 8
C6H12 Cyclohexane rCH 1.093   1.111 0.017 1 13
C2H2 Acetylene rC#C 1.203   1.220 0.017 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.109 0.018 2 5
C4H6 Methylenecyclopropane rCC 1.457   1.475 0.018 2 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.110 0.018 3 9
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.935 0.018 1 2
C4H8 cyclobutane rCH 1.091   1.109 0.018 1 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.080 0.018 4 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.730 0.018 2 6
C6H6 Fulvene rCH 1.080 ±0.005 1.098 0.018 5 11
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.018 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.108 0.018 1 4
ClCN chlorocyanogen rC#N 1.161   1.179 0.018 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.493 0.018 1 2
N2 Nitrogen diatomic rN#N 1.098   1.116 0.018 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.440 0.018 5 14
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.102 0.018 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.106 0.018 5 6
CHONH2 formamide rNH 1.001   1.019 0.018 3 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.110 0.018 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.096 0.018 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.108 0.018 2 7
C4H10O Ethoxy ethane rCH 1.090   1.108 0.018 4 12
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.355 0.018 3 5
C4H6 Cyclobutene rCH 1.083   1.101 0.018 1 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.109 0.018 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.113 0.018 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.121 0.019 1 6
ClCN chlorocyanogen rCCl 1.629   1.648 0.019 1 2
C6H5OH phenol rCH 1.084   1.103 0.019 2 9
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.111 0.019 3 6
CH3CCH propyne rCH 1.060   1.079 0.019 3 4
CH4 Methane rCH 1.087 ±0.001 1.106 0.019 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.108 0.019 4 10
H2O Water rOH 0.958 ±0.000 0.977 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.109 0.019 9 11
C4H4N2 1,3-Diazine rC:N 1.328   1.347 0.019 2 6
C2H5N Aziridine rCH 1.083   1.102 0.019 3 5
CH3CH(NH2)COOH Alanine rCC 1.509   1.528 0.019 2 3
C2H5N Aziridine rCH 1.084   1.103 0.019 3 6
HNCO Isocyanic acid rC=O 1.164   1.183 0.019 3 4
CH3CH2CHO Propanal rCH 1.115   1.134 0.019 3 10
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.712 0.019 1 2
CH2NN diazomethane rCH 1.075   1.094 0.019 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.554 0.020 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.110 0.020 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.093 0.020 5 8
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.119 0.020 1 6
CH2CHCl Ethene, chloro- rCH 1.079   1.099 0.020 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.119 0.020 2 6
CH3CHO Acetaldehyde rCH 1.086   1.106 0.020 2 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.212 0.020 2 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.500 0.020 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.095 0.020 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.095 0.020 4 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.312 0.020 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.111 0.020 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.109 0.020 9 10
C5H8 Spiropentane rCC 1.470   1.490 0.020 1 2
C4H10O Ethoxy ethane rCH 1.100   1.120 0.020 2 6
CH3CH2OH Ethanol rCH 1.088   1.108 0.020 1 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.347 0.021 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.107 0.021 2 7
CH2CHF Ethene, fluoro- rCH 1.082   1.103 0.021 1 4
C3H4 cyclopropene rCH 1.088   1.109 0.021 1 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.101 0.021 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.121 0.021 3 8
C4H10O Propane, 2-methoxy- rCH 1.095   1.116 0.021 1 2
CHONH2 formamide rNH 1.001   1.022 0.021 3 5
CH3CHO Acetaldehyde rCH 1.114   1.135 0.021 1 4
C4H8O2 1,3-Dioxane rCO 1.393   1.414 0.021 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 8 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.104 0.021 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.107 0.021 1 5
HS+ sulfur monohydride cation rSH 1.374   1.396 0.022 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.099 0.022 2 5
C3H4 cyclopropene rCH 1.072   1.094 0.022 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.109 0.022 1 2
CF Fluoromethylidyne rCF 1.276   1.298 0.022 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.104 0.022 2 8
As2 Arsenic diatomic rAs#As 2.103   2.125 0.022 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.100 0.022 3 8
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.107 0.022 2 4
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.119 0.023 1 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.965 0.023 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.743 0.023 2 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
HO2 Hydroperoxy radical rOH 0.971   0.994 0.023 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.023 1 2
OH Hydroxyl radical rOH 0.970   0.993 0.023 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.371 0.023 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.464 0.024 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.508 0.024 4 11
HOBr Hypobromous acid rOH 0.961   0.985 0.024 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.113 0.024 1 4
BH3 boron trihydride rBH 1.190   1.214 0.024 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.109 0.024 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.110 0.024 1 4
C6H5OH phenol rCH 1.076   1.100 0.024 3 10
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.949 0.024 1 4
CH3NHCH3 Dimethylamine rCH 1.084   1.109 0.025 3 9
F2O Difluorine monoxide rFO 1.405   1.430 0.025 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.815 0.025 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.191 0.025 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.439 0.025 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.104 0.025 3 9
LiH Lithium Hydride rLiH 1.595 ±0.000 1.620 0.025 1 2
BeS beryllium sulfide rBe=S 1.742   1.767 0.026 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.124 0.026 3 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.702 0.026 1 2
BF3 Borane, trifluoro- rBF 1.307   1.333 0.026 1 2
C2H3 vinyl rCH 1.085   1.111 0.026 2 4
NaLi lithium sodium rLiNa 2.889   2.915 0.026 1 2
SiC silicon monocarbide rCSi 1.722   1.748 0.026 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.112 0.026 3 5
CH3OCHO methyl formate rCH 1.086   1.112 0.026 1 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.134 0.026 1 5
NH2CONH2 Urea rNH 0.998   1.024 0.027 4 8
BeCl beryllium monochloride rBeCl 1.797   1.824 0.027 1 2
BeH beryllium monohydride rBeH 1.343   1.370 0.027 1 2
MgS magnesium sulfide rMgS 2.143   2.170 0.027 1 2
CH3OCHO methyl formate rCH 1.101   1.128 0.027 3 8
D2 Deuterium diatomic rDD 0.742   0.769 0.028 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.120 0.028 1 3
BS boron sulfide rBS 1.609   1.637 0.028 1 2
H2 Hydrogen diatomic rHH 0.741   0.769 0.028 1 2
BeO beryllium oxide rBe=O 1.331   1.359 0.028 1 2
HD Deuterium hydride rDH 0.741   0.769 0.028 1 2
H2Se Hydrogen selenide rSeH 1.460   1.488 0.028 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.295 0.028 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.508 0.028 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.680 0.028 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.303 0.028 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.303 0.028 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.904 0.029 1 2
NH Imidogen rNH 1.036   1.065 0.029 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.382 0.029 5 10
CH3OCHO methyl formate rCO 1.334   1.363 0.029 2 3
P2H4 H2PPH2 rPH 1.417   1.446 0.029 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.953 0.029 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.412 0.030 1 4
SiH3F monofluorosilane rSiH 1.476   1.506 0.030 1 3
C3H7N Cyclopropylamine rCH 1.080   1.110 0.030 1 2
SiH3Cl chlorosilane rSiH 1.475   1.505 0.030 1 3
CS carbon monosulfide rC#S 1.535   1.565 0.030 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.289 0.031 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.794 0.031 1 3
LiO lithium oxide rLiO 1.688   1.719 0.031 1 2
HS Mercapto radical rSH 1.341   1.372 0.031 1 2
As4 Arsenic tetramer rAsAs 2.435   2.466 0.031 1 2
P2 Phosphorus diatomic rP#P 1.893   1.925 0.031 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.683 0.031 1 2
P2H4 H2PPH2 rPH 1.414   1.446 0.032 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.347 0.033 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.544 0.033 1 2
MgOH magnesium hydroxide rOH 0.940   0.973 0.033 1 3
CH3CH2OH Ethanol rCH 1.086   1.119 0.033 2 8
C5H8O Cyclopentanone rCC 1.504   1.538 0.034 2 3
HS- mercapto anion rSH 1.343   1.377 0.034 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.339 0.034 2 4
C3O2 Carbon suboxide rC=O 1.146   1.180 0.034 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.542 0.035 1 2
C2H Ethynyl radical rCH 1.047   1.081 0.035 1 3
AlN Aluminum nitride rN#Al 1.786   1.822 0.035 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.840 0.036 5 8
C3H5 Allyl radical rCH 1.069   1.105 0.036 1 2
CCl2O Phosgene rCCl 1.737   1.772 0.036 2 3
HNO3 Nitric acid rNO 1.406   1.442 0.036 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.632 0.036 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.533 0.036 1 2
C4H4N2 Pyridazine rCH 1.064   1.100 0.036 1 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.497 0.037 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.649 0.037 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.203 0.037 1 2
GeH germylidene rGeH 1.588   1.626 0.038 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.116 0.038 1 2
C3O2 Carbon suboxide rC=C 1.251   1.289 0.038 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.863 0.038 1 2
OH- hydroxide anion rOH 0.964   1.002 0.038 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.814 0.040 1 2
PS phosphorus sulfide rP=S 1.900   1.941 0.041 1 2
BH Boron monohydride rBH 1.232   1.274 0.042 1 2
SiH Silylidyne rSiH 1.520   1.562 0.042 1 2
CCl carbon monochloride rCCl 1.649   1.691 0.042 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.804 0.042 1 3
B2 Boron diatomic rBB 1.590   1.632 0.042 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.974 0.044 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.133 0.045 2 7
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.512 0.045 1 2
AlC Aluminum carbide rC=Al 1.955   2.000 0.045 1 2
AlS Aluminum sulfide rAlS 2.029   2.074 0.045 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.550 0.046 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.068 0.047 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.490 0.047 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.846 0.048 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.825 0.048 1 4
C5H10 2-Pentene, (Z)- rCH 1.058   1.106 0.048 12 13
SO+ sulfur monoxide cation rO=S 1.424   1.472 0.048 1 2
BeF Beryllium monofluoride rBeF 1.361   1.410 0.049 1 2
Br2 Bromine diatomic rBrBr 2.281   2.330 0.049 1 2
GeF Germanium monofluoride rFGe 1.745   1.795 0.050 1 2
AlH aluminum monohydride rAlH 1.648   1.698 0.050 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.560 0.050 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.661 0.050 1 2
HOBr Hypobromous acid rBrO 1.834   1.884 0.050 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.101 0.051 1 2
AlO Aluminum monoxide rAlO 1.618   1.668 0.051 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.513 0.051 1 2
CCl2 dichloromethylene rCCl 1.711   1.762 0.051 1 2
CH3ONO Methyl nitrite rNO 1.398   1.449 0.051 2 6
PCl5 Phosphorus pentachloride rPCl 2.124   2.175 0.051 1 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.788 0.052 1 2
SCl sulfur monochloride rSCl 1.975   2.027 0.052 1 2
S2 Sulfur diatomic rS=S 1.889   1.941 0.052 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.863 0.053 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.217 0.054 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.190 0.054 1 2
BrO Bromine monoxide rOBr 1.718   1.771 0.054 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.087 0.054 1 4
HOCl hypochlorous acid rClO 1.691   1.745 0.054 1 3
PO Phosphorus monoxide rP=O 1.476   1.532 0.056 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.803 0.056 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.815 0.056 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.071 0.058 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.046 0.058 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.832 0.058 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.636 0.059 1 5
Cl2+ chlorine diatomic cation rClCl 1.892   1.951 0.060 1 2
SF Monosulfur monofluoride rSF 1.599   1.661 0.062 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.475 0.062 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.690 0.062 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.729 0.063 1 2
SO Sulfur monoxide rS=O 1.481   1.545 0.064 1 2
SSO Disulfur monoxide rS=O 1.456   1.520 0.064 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.711 0.065 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.468 0.066 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.721 0.066 1 2
SSO Disulfur monoxide rS=S 1.884   1.951 0.067 2 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.598 0.068 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.499 0.068 1 2
Li2 Lithium diatomic rLiLi 2.673   2.741 0.068 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.088 0.068 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.482 0.068 1 2
SiH3F monofluorosilane rSiF 1.595   1.663 0.069 1 2
MgOH magnesium hydroxide rMgO 1.767   1.836 0.069 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.625 0.071 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.202 0.071 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.668 0.072 1 3
SiF silicon monofluoride rSiF 1.604   1.679 0.074 1 2
PO- phosphorus monoxide anion rOP 1.540   1.615 0.075 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.134 0.076 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.610 0.076 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.669 0.079 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.793 0.080 1 4
PF+ phosphorus monofluoride cation rFP 1.500   1.582 0.082 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.796 0.082 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.482 0.082 2 3
BrF3 Bromine trifluoride rFBr 1.721   1.810 0.089 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.493 0.089 1 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.634 0.089 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.678 0.092 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.174 0.093 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.637 0.098 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.790 0.101 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.763 0.122 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.735 0.132 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.739 0.141 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.322 0.282 1 3
462 molecules.