National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at BLYP/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
BeH beryllium monohydride rBeH 1.343   1.159 -0.184 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.355 -0.175 1 3
Si2 Silicon diatomic rSiSi 2.246   2.187 -0.059 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.089 -0.041 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.538 -0.038 11 15
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.210 -0.036 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.439 -0.033 6 8
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.093 -0.033 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.511 -0.025 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.242 -0.023 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 1.980 -0.022 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
C6H5OCH3 Anisole rCO 1.399   1.379 -0.020 1 7
C7H16 heptane rCH 1.121 ±0.007 1.102 -0.019 1 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.359 -0.018 5 7
C2H2O2 Ethanedial rCH 1.132   1.115 -0.017 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.098 -0.017 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.547 -0.014 1 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.431 -0.014 7 8
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.098 -0.013 3 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.762 -0.013 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.289 -0.013 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.502 -0.012 3 9
C5H9N Pentanenitrile rCC 1.478   1.466 -0.012 4 6
C9H8 Indene rCC 1.415 ±0.170 1.403 -0.012 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.092 -0.012 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.097 -0.012 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.494 -0.012 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.094 -0.011 2 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.503 -0.011 1 8
C5H8 Ethenylcyclopropane rCH 1.099   1.089 -0.010 1 6
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
C3H8O2 1,3-Propanediol rOH 0.980   0.971 -0.009 6 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.505 -0.008 9 10
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.363 -0.005 1 2
C8H8 cubane rCH 1.097   1.093 -0.004 1 9
C4H4N2 1,3-Diazine rC:N 1.350   1.346 -0.004 3 5
CH2CHCl Ethene, chloro- rCH 1.090   1.086 -0.004 1 4
CH3ONO Methyl nitrite rCH 1.102   1.098 -0.004 1 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.310 -0.004 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.342 -0.003 2 3
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.548 -0.003 9 12
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.473 -0.002 3 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.085 -0.002 11 12
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 3
C5H5N Pyridine rC:C 1.400   1.398 -0.002 2 5
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH3CH2OH Ethanol rCH 1.098   1.096 -0.002 1 6
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.090 -0.001 3 9
C3H6O Propylene oxide rCC 1.513   1.512 -0.001 2 6
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
C5H8 Cyclopentene rCC 1.518   1.517 -0.001 2 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.217 -0.000 2 5
C4H4N2 Succinonitrile rCC 1.465   1.465 -0.000 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.506 -0.000 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.092 -0.000 2 7
CH2PH H2CPH rCH 1.090 ±0.015 1.090 -0.000 1 4
CH3CH2CHO Propanal rCH 1.096   1.096 -0.000 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.097 0.000 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.082 0.000 1 2
C4H4N2 Succinonitrile rCC 1.561   1.561 0.000 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.329 0.000 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.095 0.000 5 8
C6H12 Cyclohexane rCH 1.101   1.102 0.000 1 7
C6H6 Fulvene rC=C 1.349 ±0.002 1.349 0.000 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.083 0.000 5 6
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 7
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.519 0.001 3 7
C4H4N2 1,3-Diazine rCH 1.087   1.088 0.001 1 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.089 0.001 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.081 0.001 3 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 7
CrH Chromium hydride rHCr 1.655 ±0.001 1.656 0.001 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.183 0.001 6 7
LiH Lithium Hydride rLiH 1.595 ±0.000 1.597 0.002 1 2
CH3NC methyl isocyanide rCH 1.094   1.096 0.002 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
CH2CO Ketene rCH 1.083   1.084 0.002 1 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.221 0.002 1 4
CH3CCH propyne rCH 1.096   1.098 0.002 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.092 0.002 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.189 0.002 1 3
CH3ONO Methyl nitrite rCH 1.090   1.093 0.003 1 3
CH2NN diazomethane rC=N 1.300   1.303 0.003 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.003 1 2
C2H2 Acetylene rC#C 1.203   1.205 0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.094 0.003 2 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.105 0.003 1 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.429 0.003 1 2
C4H8 cyclobutane rCH 1.093   1.097 0.003 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.098 0.003 2 6
HClO4 perchloric acid rOH 0.980   0.983 0.003 3 6
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
C6H5OCH3 Anisole rCO 1.433   1.436 0.003 7 8
CN Cyano radical rC#N 1.172   1.175 0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.003 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.479 0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.086 0.004 2 5
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.480 0.004 5 6
C3H8 Propane rCH 1.096   1.100 0.004 1 4
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
C4H6 Cyclobutene rCH 1.094   1.098 0.004 3 7
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.359 0.004 3 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.096 0.004 4 11
CN- cyanide anion rC#N 1.177 ±0.004 1.181 0.004 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.090 0.004 3 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.097 0.005 1 3
CH3CH2CHO Propanal rCH 1.115   1.120 0.005 3 10
N2O3 Dinitrogen trioxide rN=O 1.142   1.147 0.005 1 3
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
C4H8 cyclobutane rCH 1.091   1.096 0.005 1 6
C6H5OH phenol rC:C 1.398   1.403 0.005 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.068 0.005 4 5
D2 Deuterium diatomic rDD 0.742   0.747 0.005 1 2
C4H10O Ethoxy ethane rCH 1.092   1.097 0.005 4 10
H2 Hydrogen diatomic rHH 0.741   0.747 0.005 1 2
C6H5OH phenol rCH 1.082   1.087 0.005 4 11
HD Deuterium hydride rDH 0.741   0.747 0.005 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.476 0.005 1 5
C4H6 Cyclobutene rCH 1.083   1.088 0.005 1 5
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
NaLi lithium sodium rLiNa 2.889   2.894 0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.104 0.005 1 6
N2 Nitrogen diatomic rN#N 1.098   1.103 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.105 0.006 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.096 0.006 1 2
C6H12 Cyclohexane rCH 1.093   1.099 0.006 1 13
C2H5N Aziridine rCH 1.084   1.090 0.006 3 6
C2H5N Aziridine rCH 1.083   1.089 0.006 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.096 0.006 9 11
CH3CHO Acetaldehyde rCH 1.114   1.120 0.006 1 4
C4H10O Ethoxy ethane rCH 1.100   1.106 0.006 2 6
C6H6 Fulvene rCH 1.080 ±0.005 1.086 0.006 5 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.098 0.006 3 9
C5H10 2-Pentene, (Z)- rCH 1.092   1.098 0.006 1 2
NO+ nitric oxide cation rN=O 1.066   1.072 0.006 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.090 0.006 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.106 0.006 3 8
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.503 0.006 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.096 0.006 2 7
ClCN chlorocyanogen rC#N 1.161   1.167 0.006 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
C4H10O Ethoxy ethane rCH 1.090   1.096 0.006 4 12
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.088 0.006 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.094 0.006 5 6
C6H5OH phenol rCH 1.084   1.090 0.006 2 9
C3H3NO Oxazole rCH 1.073 ±0.001 1.080 0.007 5 8
C6H6 Fulvene rCH 1.078 ±0.005 1.085 0.007 3 9
C3H7SH 1-Propanethiol rCC 1.529   1.536 0.007 7 10
C5H8 Cyclobutane, methylene- rCC 1.524   1.531 0.007 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.096 0.007 9 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.102 0.007 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.099 0.007 5 7
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.103 0.007 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 4 7
CFCl3 Trichloromonofluoromethane rCF 1.345   1.352 0.007 1 2
CH2NN diazomethane rCH 1.075   1.082 0.007 1 4
NaH sodium hydride rNaH 1.887 ±0.000 1.894 0.007 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 2 6
C7H16 heptane rCC 1.534   1.541 0.007 1 2
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.098 0.007 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.099 0.007 3 6
CH2CHCl Ethene, chloro- rCH 1.079   1.086 0.007 2 5
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
CH2NN diazomethane rN=N 1.139   1.146 0.007 2 3
CCl2O Phosgene rC=O 1.177   1.184 0.008 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.358 0.008 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.378 0.008 1 2
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
N3 azide radical rNN 1.181   1.189 0.008 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.088 0.008 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.479 0.008 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.478 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.097 0.008 4 10
C4H10O Ethoxy ethane rCC 1.517   1.525 0.008 2 4
C4H6 Cyclobutene rCC 1.517   1.526 0.009 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.091 0.009 2 8
CH3ONO Methyl nitrite rCO 1.437   1.446 0.009 1 2
C3H4 cyclopropene rCH 1.072   1.081 0.009 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.098 0.009 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.095 0.009 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.479 0.009 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.163 0.009 1 2
C2H2O2 Ethanedial rCC 1.526   1.535 0.009 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.100 0.009 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
BH Boron monohydride rBH 1.232   1.242 0.009 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.125 0.009 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.346 0.009 1 2
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
OCSe Carbonyl selenide rC=O 1.159   1.168 0.009 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.276 0.010 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.190 0.010 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.095 0.010 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.088 0.010 3 8
C5H5N Pyridine rC:C 1.390   1.400 0.010 3 5
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.010 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.541 0.010 1 2
CH3CH2CHO Propanal rCC 1.523   1.533 0.010 1 2
BN boron nitride rB=N 1.325   1.335 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.097 0.010 1 2
HS+ sulfur monohydride cation rSH 1.374   1.385 0.011 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.525 0.011 1 4
BO boron monoxide rB=O 1.205   1.216 0.011 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.519 0.011 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.576 0.011 3 4
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.605 0.011 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.348 0.011 3 5
CH3CH2O Ethoxy radical rCH 1.085   1.096 0.011 1 5
BeO beryllium oxide rBe=O 1.331   1.342 0.011 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.119 0.011 1 5
CH3NHCH3 Dimethylamine rCH 1.098   1.109 0.011 3 5
CH2CO Ketene rC=O 1.162   1.173 0.011 2 3
SiH3Cl chlorosilane rSiH 1.475   1.487 0.012 1 3
SiHCl3 Trichlorosilane rSiH 1.464   1.476 0.012 1 2
SiH3F monofluorosilane rSiH 1.476   1.488 0.012 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.033 0.012 1 2
LiO lithium oxide rLiO 1.688   1.700 0.012 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.098 0.012 3 5
C3H4O Cyclopropanone rCC 1.575   1.587 0.012 3 4
C4H4N2 1,3-Diazine rCH 1.079   1.091 0.012 3 9
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.427 0.012 1 2
CP Carbon monophosphide rC#P 1.562   1.574 0.012 1 2
O2+ diatomic oxygen cation rOO 1.116   1.129 0.012 1 2
C6H5OH phenol rCH 1.076   1.088 0.012 3 10
C5H12O Butane, 1-methoxy- rCO 1.415   1.427 0.012 3 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.096 0.012 3 9
CH3CH2O Ethoxy radical rCH 1.086   1.098 0.012 1 4
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.486 0.013 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.370 0.013 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.382 0.013 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.305 0.013 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.453 0.013 1 2
C4H6O Cyclobutanone rCC 1.556   1.569 0.013 3 5
SiN Silicon nitride rSiN 1.575   1.589 0.013 1 2
C2 Carbon diatomic rC=C 1.243   1.256 0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.489 0.014 1 2
P2H4 H2PPH2 rPH 1.417   1.431 0.014 1 3
H2O Water rOH 0.958 ±0.000 0.972 0.014 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.093 0.014 1 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.542 0.014 1 3
HNCO Isocyanic acid rC=O 1.164   1.178 0.014 3 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
C2H3 vinyl rCH 1.085   1.099 0.014 2 4
CH Methylidyne rCH 1.120   1.134 0.014 1 2
H2CS Thioformaldehyde rC=S 1.611   1.626 0.015 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.525 0.015 2 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.550 0.015 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.520 0.015 1 2
C3H6 Cyclopropane rCC 1.501   1.516 0.015 1 2
PN Phosphorus mononitride rP#N 1.491   1.506 0.016 1 2
SiC silicon monocarbide rCSi 1.722   1.737 0.016 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.933 0.016 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.509 0.016 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.473 0.016 2 5
NH Imidogen rNH 1.036   1.052 0.016 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.562 0.016 1 2
DO Hydroxyl-d rDO 0.970   0.986 0.016 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.532 0.016 10 13
OH Hydroxyl radical rOH 0.970   0.986 0.016 1 2
P2H4 H2PPH2 rPH 1.414   1.430 0.016 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.933 0.016 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.427 0.016 1 2
HOBr Hypobromous acid rOH 0.961   0.978 0.017 1 2
BS boron sulfide rBS 1.609   1.626 0.017 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.219 0.017 2 4
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
NH2CONH2 Urea rNH 0.998   1.015 0.018 4 8
HO2 Hydroperoxy radical rOH 0.971   0.988 0.018 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.334 0.018 1 3
CF Fluoromethylidyne rCF 1.276   1.294 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.508 0.018 8 14
CH2O2 Dioxirane rCO 1.388 ±0.004 1.406 0.018 1 4
C6H5OH phenol rCO 1.364   1.382 0.018 1 7
AlN Aluminum nitride rN#Al 1.786   1.805 0.018 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.293 0.019 1 2
HO2 Hydroperoxy radical rOO 1.331   1.349 0.019 1 2
CS carbon monosulfide rC#S 1.535   1.553 0.019 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.293 0.019 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.479 0.019 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.671 0.019 1 2
HS Mercapto radical rSH 1.341   1.360 0.019 1 2
HS- mercapto anion rSH 1.343   1.363 0.019 1 2
DS Mercapto-d rSD 1.341   1.360 0.020 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.418 0.020 1 3
PH phosphorus monohydride rPH 1.422   1.442 0.020 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.535 0.020 4 5
OH- hydroxide anion rOH 0.964   0.984 0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.729 0.020 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.740 0.020 1 2
ClCN chlorocyanogen rCCl 1.629   1.649 0.020 1 2
BF3 Borane, trifluoro- rBF 1.307   1.328 0.021 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.022 1 2
C4H6O Cyclobutanone rCC 1.527   1.549 0.022 2 3
C2H Ethynyl radical rCH 1.047   1.069 0.022 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.715 0.023 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.439 0.023 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.338 0.023 1 2
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
C4H10O Ethoxy ethane rCO 1.411   1.435 0.024 1 2
H2Se Hydrogen selenide rSeH 1.460   1.484 0.024 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.575 0.024 3 6
C4H4N2 Pyridazine rCH 1.064   1.088 0.024 1 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.700 0.024 1 2
O2 Oxygen diatomic rO=O 1.208   1.232 0.024 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.521 0.024 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.676 0.024 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.112 0.024 2 5
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.372 0.024 1 2
SiH Silylidyne rSiH 1.520   1.545 0.024 1 2
P2 Phosphorus diatomic rP#P 1.893   1.918 0.025 1 2
NF nitrogen fluoride rNF 1.317   1.343 0.026 1 2
FO Oxygen monofluoride rFO 1.354   1.380 0.026 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.531 0.027 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.739 0.027 2 6
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.490 0.028 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.471 0.028 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.538 0.028 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.537 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.435 0.028 2 3
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
C3O2 Carbon suboxide rC=O 1.146   1.175 0.029 2 4
C5H10 2-Pentene, (E)- rCC 1.484   1.513 0.029 4 11
NaF sodium fluoride rNaF 1.926 ±0.000 1.955 0.029 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.334 0.029 2 4
AlO Aluminum monoxide rAlO 1.618   1.648 0.030 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.905 0.030 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.424 0.031 1 2
AlH aluminum monohydride rAlH 1.648   1.679 0.031 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.453 0.031 5 14
CH3CH2O Ethoxy radical rCH 1.088   1.119 0.031 2 7
SO+ sulfur monoxide cation rO=S 1.424   1.455 0.031 1 2
GeH germylidene rGeH 1.588   1.619 0.031 1 2
As2 Arsenic diatomic rAs#As 2.103   2.135 0.032 1 2
PO Phosphorus monoxide rP=O 1.476   1.508 0.032 1 2
Li2 Lithium diatomic rLiLi 2.673   2.706 0.033 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.111 0.033 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.291 0.033 1 2
AlC Aluminum carbide rC=Al 1.955   1.989 0.033 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.394 0.034 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.860 0.035 1 2
PS phosphorus sulfide rP=S 1.900   1.935 0.035 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.755 0.035 2 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.642 0.035 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.093 0.035 12 13
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.840 0.036 8 9
F2O Difluorine monoxide rFO 1.405   1.442 0.037 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.966 0.037 1 2
CCl carbon monochloride rCCl 1.649   1.686 0.037 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.544 0.037 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.390 0.037 5 10
PO2 Phosphorus dioxide rP=O 1.467   1.504 0.037 1 2
SiH3F monofluorosilane rSiF 1.595   1.633 0.038 1 2
C5H8O Cyclopentanone rCC 1.504   1.542 0.038 2 3
PF5 Phosphorus pentafluoride rFP 1.577   1.616 0.039 1 5
SiF4 Silicon tetrafluoride rSiF 1.554   1.593 0.039 1 2
BrO Bromine monoxide rOBr 1.718   1.757 0.039 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.542 0.040 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.653 0.041 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.454 0.041 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.984 0.042 1 2
AlS Aluminum sulfide rAlS 2.029   2.071 0.042 1 2
PF phosphorus monofluoride rFP 1.593   1.635 0.042 1 2
SSO Disulfur monoxide rS=O 1.456   1.499 0.043 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.806 0.043 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.044 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.780 0.044 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.818 0.044 1 2
SO Sulfur monoxide rS=O 1.481   1.525 0.044 1 2
SiF silicon monofluoride rSiF 1.604   1.649 0.044 1 2
PO- phosphorus monoxide anion rOP 1.540   1.585 0.045 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.095 0.045 1 2
GeF Germanium monofluoride rFGe 1.745   1.790 0.045 1 2
SF Monosulfur monofluoride rSF 1.599   1.645 0.046 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.477 0.046 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.971 0.046 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.711 0.046 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.547 0.046 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.461 0.047 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.701 0.047 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.806 0.047 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.581 0.047 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.972 0.048 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.638 0.048 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.839 0.049 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.082 0.049 1 4
HOBr Hypobromous acid rBrO 1.834   1.883 0.049 2 3
PCl phosphorus chloride rPCl 2.018   2.067 0.049 1 2
CCl2O Phosgene rCCl 1.737   1.786 0.049 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.853 0.049 5 8
S2 Sulfur diatomic rS=S 1.889   1.940 0.051 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.072 0.052 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.986 0.052 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.680 0.052 1 2
CCl2 dichloromethylene rCCl 1.711   1.765 0.053 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.115 0.054 1 2
As4 Arsenic tetramer rAsAs 2.435   2.490 0.055 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.221 0.055 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.818 0.056 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.833 0.056 1 4
HOCl hypochlorous acid rClO 1.691   1.747 0.056 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.867 0.057 1 3
SCl sulfur monochloride rSCl 1.975   2.033 0.058 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.189 0.059 1 2
SSO Disulfur monoxide rS=S 1.884   1.944 0.060 2 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.460 0.060 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.658 0.062 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.227 0.063 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.610 0.065 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.957 0.065 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.711 0.065 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.202 0.066 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.814 0.067 1 3
Br2 Bromine diatomic rBrBr 2.281   2.348 0.067 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.471 0.067 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.056 0.068 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.081 0.068 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.790 0.069 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.194 0.070 1 5
HNO3 Nitric acid rNO 1.406   1.477 0.071 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.091 0.071 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.871 0.073 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.613 0.074 1 5
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.659 0.074 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.547 0.080 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.141 0.083 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.802 0.088 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.619 0.089 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.805 0.092 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.497 0.095 1 4
CH3ONO Methyl nitrite rNO 1.398   1.493 0.095 2 6
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.183 0.103 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.720 0.117 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.761 0.120 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.733 0.135 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.318 0.278 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   2.307 0.747 3 5
463 molecules.