National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 B3LYP/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C6H6 Fulvene rCH 1.130 ±0.030 1.095 -0.035 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.547 -0.029 11 15
C6H5OCH3 Anisole rCO 1.399   1.379 -0.020 1 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.542 -0.018 3 5
C2H2O2 Ethanedial rCH 1.132   1.117 -0.015 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.098 -0.014 1 5
C7H16 heptane rCH 1.121 ±0.007 1.107 -0.014 1 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.525 -0.011 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.366 -0.011 5 7
CH3CH2CH2CH3 Butane rCH 1.117   1.107 -0.010 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.105 -0.010 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.463 -0.009 6 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.097 -0.007 1 7
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.104 -0.007 3 4
C3H8O2 1,3-Propanediol rOH 0.980   0.973 -0.007 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.555 -0.006 1 5
N(CH3)3 Trimethylamine rCH 1.109   1.104 -0.005 2 8
LiOH lithium hydroxide rOH 0.969   0.964 -0.005 1 3
F2 Fluorine diatomic rFF 1.412   1.407 -0.005 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.100 -0.005 2 5
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
C6H5OCH3 Anisole rCO 1.433   1.430 -0.003 7 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.245 -0.001 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.515 -0.001 4 5
CH3CH2CHO Propanal rCH 1.103   1.102 -0.001 1 6
C4H4N2 Succinonitrile rCC 1.561   1.561 0.000 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.514 0.000 3 9
CH3ONO Methyl nitrite rCH 1.102   1.102 0.000 1 4
C4H4N2 1,3-Diazine rC:N 1.350   1.351 0.001 3 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.469 0.002 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
D2 Deuterium diatomic rDD 0.742   0.743 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
C8H8 cubane rCH 1.097   1.100 0.003 1 9
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
C3H8O2 Methane, dimethoxy- rCO 1.432   1.435 0.003 4 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.333 0.004 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.536 0.005 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.518 0.005 1 8
C6H8 1,3-Cyclohexadiene rCH 1.100   1.105 0.005 5 11
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.556 0.005 9 12
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.092 0.005 11 12
C4H10O Methyl propyl ether rCH 1.107   1.112 0.005 10 11
CH2NH Methanimine rCH 1.103   1.108 0.005 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.095 0.005 1 7
C4H4N2 1,3-Diazine rCH 1.087   1.093 0.006 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.101 0.006 5 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.376 0.006 1 2
C9H8 Indene rCC 1.415 ±0.170 1.421 0.006 1 2
C6H12 Cyclohexane rCH 1.101   1.107 0.006 1 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.106 0.006 3 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.356 0.006 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.486 0.006 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.512 0.006 1 5
HClO4 perchloric acid rHO 0.980   0.987 0.007 3 6
CH2PH H2CPH rCH 1.090 ±0.015 1.097 0.007 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.537 0.007 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.089 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.097 0.007 1 4
BeO beryllium oxide rBe=O 1.331   1.338 0.007 1 2
CH3OCHO methyl formate rCH 1.101   1.108 0.007 3 8
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3CH2CHO Propanal rCH 1.115   1.123 0.008 3 10
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.526 0.008 3 7
C3H4N2 1H-Pyrazole rCH 1.083   1.091 0.008 5 6
CH3ONO Methyl nitrite rNO 1.398   1.406 0.008 2 6
C3H4N2 1H-Pyrazole rCH 1.080   1.088 0.008 3 4
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.096 0.008 2 3
CH3ONO Methyl nitrite rCH 1.090   1.098 0.008 1 3
CH3NC methyl isocyanide rCH 1.094   1.103 0.009 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.354 0.009 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.424 0.009 3 4
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.522 0.009 9 10
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.104 0.009 2 6
BeH beryllium monohydride rBeH 1.343   1.352 0.009 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.109 0.009 1 11
C4H10O Methyl propyl ether rCH 1.093   1.102 0.009 5 6
CH2CO Ketene rCH 1.083   1.092 0.009 1 4
CH2 Methylene rCH 1.085   1.094 0.009 1 2
CH2NN diazomethane rC=N 1.300   1.309 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.099 0.009 1 4
CH3CH2SH ethanethiol rCH 1.095   1.105 0.010 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.227 0.010 2 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.105 0.010 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.108 0.010 2 6
C3H8 Propane rCH 1.096   1.106 0.010 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.450 0.010 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.455 0.010 7 8
C4H10O Methyl propyl ether rCO 1.413   1.423 0.010 1 9
C4H8 cyclobutane rCH 1.093   1.103 0.010 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
C4H10O Methyl propyl ether rCH 1.094   1.104 0.010 13 14
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.229 0.010 1 4
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
F2O Difluorine monoxide rFO 1.405   1.416 0.011 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.337 0.011 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.486 0.011 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.379 0.011 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.011 4 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.102 0.011 1 2
HS+ sulfur monohydride cation rHS 1.374   1.386 0.011 1 2
C5H9N Pentanenitrile rCC 1.478   1.489 0.011 4 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.103 0.011 1 3
CH3CH2SH ethanethiol rCH 1.090   1.101 0.011 2 7
CH3CH2SH ethanethiol rCH 1.092   1.104 0.012 1 5
C4H8 cyclobutane rCH 1.091   1.103 0.012 1 6
CH3NO3 Methyl nitrate rCH 1.088   1.100 0.012 5 6
C6H5OH phenol rCH 1.082   1.094 0.012 4 11
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.120 0.012 1 5
C4H10O Ethoxy ethane rCH 1.100   1.112 0.012 2 6
C4H10O Methyl propyl ether rCH 1.099   1.111 0.012 1 2
C4H6 Cyclobutene rCH 1.083   1.095 0.012 1 5
C6H6 Fulvene rCH 1.080 ±0.005 1.092 0.012 5 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
C6H12 Cyclohexane rCH 1.093   1.106 0.012 1 13
CH3CCH propyne rCH 1.060   1.072 0.012 3 4
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
CH3OCHO methyl formate rCH 1.086   1.098 0.012 1 5
C2H5N Aziridine rCH 1.083   1.095 0.012 3 5
C2H2 Acetylene rCH 1.063   1.076 0.012 1 3
C5H8 Cyclopentene rCC 1.518   1.530 0.012 2 4
C3H6O Propylene oxide rCC 1.513   1.526 0.013 2 6
B2H6 Diborane rBH 1.320   1.333 0.013 1 3
C6H5OH phenol rCH 1.084   1.097 0.013 2 9
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.521 0.013 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
FO Oxygen monofluoride rFO 1.354   1.367 0.013 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.484 0.013 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.095 0.013 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.103 0.013 9 11
C4H10O Ethoxy ethane rCH 1.092   1.105 0.013 4 10
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.105 0.013 3 9
C2H5N Aziridine rCH 1.084   1.097 0.013 3 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.013 2 7
C4H10O Propane, 2-methoxy- rCH 1.095   1.108 0.013 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
C4H10O Methyl propyl ether rCH 1.091   1.105 0.014 5 8
C3H4 cyclopropene rCH 1.088   1.102 0.014 1 6
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.425 0.014 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.093 0.014 2 5
MgO magnesium oxide rMgO 1.749   1.763 0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.103 0.014 9 10
C7H16 heptane rCC 1.534   1.548 0.014 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.201 0.014 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.103 0.014 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.412 0.014 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.097 0.015 2 8
BN boron nitride rB=N 1.325   1.340 0.015 1 2
CH2NN diazomethane rHC 1.075   1.090 0.015 1 4
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.106 0.015 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
HNO3 Nitric acid rNO 1.406   1.421 0.015 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.332 0.016 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.528 0.016 2 5
C5H5N Pyridine rC:C 1.400   1.416 0.016 2 5
SiHCl3 Trichlorosilane rSiH 1.464   1.480 0.016 1 2
H2O Water rOH 0.958 ±0.000 0.974 0.016 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.107 0.016 1 3
BO boron monoxide rB=O 1.205   1.221 0.016 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
CH4 Methane rCH 1.087 ±0.001 1.104 0.017 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.541 0.017 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.582 0.017 3 4
CH2CHF Ethene, fluoro- rCH 1.077   1.094 0.017 2 5
BF3 Borane, trifluoro- rBF 1.307   1.324 0.017 1 2
HO2 Hydroperoxy radical rOH 0.971   0.988 0.017 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.546 0.017 7 10
SiH3Cl chlorosilane rSiH 1.475   1.492 0.017 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.497 0.017 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.935 0.017 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
C3H4 cyclopropene rCH 1.072   1.089 0.017 2 4
C6H6 Fulvene rCC 1.476 ±0.008 1.493 0.017 5 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.405 0.018 1 4
SiH3F monofluorosilane rSiH 1.476   1.494 0.018 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.105 0.018 1 2
HO2 Hydroperoxy radical rOO 1.331   1.348 0.018 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
C4H10O Methyl propyl ether rCC 1.530   1.548 0.018 5 13
CH3CH2CH2CH3 Butane rCC 1.531   1.549 0.018 1 2
NH Imidogen rNH 1.036   1.054 0.018 1 2
CH3ONO Methyl nitrite rCO 1.437   1.455 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
CCl2O Phosgene rC=O 1.177   1.195 0.018 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.097 0.018 3 9
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.435 0.019 1 5
DO Hydroxyl-d rDO 0.970   0.988 0.019 1 2
OH Hydroxyl radical rOH 0.970   0.988 0.019 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.105 0.019 3 5
C6H8 1,3-Cyclohexadiene rCC 1.466   1.485 0.019 2 3
C6H5OH phenol rCH 1.076   1.095 0.019 3 10
CH3OCHO methyl formate rCO 1.437   1.456 0.019 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.445 0.019 1 2
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
C5H8 Ethenylcyclopropane rCC 1.475   1.494 0.019 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.134 0.019 1 2
SiC silicon monocarbide rC-Si 1.722   1.741 0.020 1 2
CH3OCHO methyl formate rCO 1.334   1.354 0.020 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.099 0.020 1 9
CH3NHCH3 Dimethylamine rCH 1.084   1.104 0.020 3 9
SiO Silicon monoxide rSiO 1.510 ±0.000 1.530 0.020 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.113 0.020 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.534 0.020 1 4
C4H10O Ethoxy ethane rCO 1.411   1.431 0.020 1 2
CH3CH2CHO Propanal rCC 1.523   1.543 0.020 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.365 0.020 2 3
CH3COCl Acetyl Chloride rCC 1.506   1.526 0.020 1 2
OH- hydroxide anion rOH 0.964   0.985 0.021 1 2
C3H7N Cyclopropylamine rCH 1.080   1.101 0.021 1 2
ClCN chlorocyanogen rC#N 1.161   1.182 0.021 2 3
C4H6O Cyclobutanone rCC 1.556   1.577 0.021 3 5
CH3NO3 Methyl nitrate rNO 1.402   1.423 0.021 1 4
CH3CH2CHO Propanal rCC 1.509   1.530 0.021 2 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.453 0.021 8 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.549 0.021 1 3
C6H5OH phenol rCO 1.364   1.386 0.022 1 7
C4H10O Ethoxy ethane rCC 1.517   1.539 0.022 2 4
C6H6 Fulvene rCC 1.470 ±0.004 1.492 0.022 1 3
CN Cyano radical rC#N 1.172   1.194 0.022 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.214 0.022 2 4
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
CH Methylidyne rCH 1.120   1.142 0.022 1 2
CH2CO Ketene rC=O 1.162   1.184 0.022 2 3
C4H6 Cyclobutene rCC 1.517   1.539 0.022 1 3
C6H5OH phenol rC:C 1.398   1.420 0.022 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.493 0.022 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.486 0.023 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.351 0.023 2 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.371 0.023 1 2
HNCO Isocyanic acid rC=O 1.164   1.187 0.023 3 4
BF Boron monofluoride rBF 1.267 ±0.000 1.290 0.023 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.445 0.023 5 14
C4H10O Methyl propyl ether rCC 1.516   1.539 0.023 10 13
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.520 0.023 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.248 0.023 1 2
C4H4N2 Succinonitrile rCC 1.465   1.488 0.023 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.379 0.024 3 5
P2H4 H2PPH2 rPH 1.417   1.441 0.024 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.153 0.024 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.299 0.024 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.299 0.024 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.178 0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.227 0.025 2 4
C4H10O Methyl propyl ether rCO 1.408   1.433 0.025 9 10
BH Boron monohydride rBH 1.232   1.257 0.025 1 2
C3H3NO Oxazole rCO 1.357   1.382 0.025 1 5
C4H10O Methyl propyl ether rCH 1.086   1.111 0.025 1 4
C2H2O2 Ethanedial rCC 1.526   1.551 0.025 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.495 0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.167 0.025 1 3
O2 Oxygen diatomic rO=O 1.208   1.233 0.025 1 2
CP Carbon monophosphide rC#P 1.562   1.588 0.025 1 2
P2H4 H2PPH2 rPH 1.414   1.439 0.025 1 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.572 0.026 1 2
NF nitrogen fluoride rNF 1.317   1.343 0.026 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.577 0.026 3 6
HS Mercapto radical rSH 1.341   1.367 0.026 1 2
DS Mercapto-d rSD 1.341   1.367 0.026 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.542 0.026 10 13
MgOH magnesium hydroxide rOH 0.940   0.966 0.026 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.203 0.026 1 2
BeS beryllium sulfide rBe=S 1.742   1.768 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.813 0.027 1 2
C3H4O Cyclopropanone rCC 1.575   1.602 0.027 3 4
MgH+ magnesium monohydride cation rHMg 1.652   1.679 0.027 1 2
O2+ diatomic oxygen cation rOO 1.116   1.143 0.027 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.193 0.027 2 3
BeF Beryllium monofluoride rBeF 1.361   1.388 0.027 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.207 0.027 1 3
CF Fluoromethylidyne rCF 1.276   1.303 0.027 1 2
NO+ nitric oxide cation rN=O 1.066   1.093 0.028 1 2
MgS magnesium sulfide rMgS 2.143   2.170 0.028 1 2
AlO Aluminum monoxide rAlO 1.618   1.646 0.028 1 2
C10H8 naphthalene rC:C 1.410   1.438 0.028 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.521 0.028 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.452 0.028 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.210 0.028 6 7
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.526 0.029 1 2
H2CS Thioformaldehyde rC=S 1.611   1.640 0.029 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.117 0.029 2 5
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.377 0.029 1 2
C4H6O Cyclobutanone rCC 1.527   1.556 0.029 2 3
C4H4N2 Pyridazine rCH 1.064   1.094 0.030 1 5
C5H5N Pyridine rC:C 1.390   1.420 0.030 3 5
PH phosphorus monohydride rPH 1.422   1.453 0.030 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.345 0.031 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.536 0.031 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.368 0.031 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.906 0.031 1 2
C2H Ethynyl radical rCH 1.047   1.078 0.031 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.474 0.031 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.744 0.032 2 6
SiH Silylidyne rSiH 1.520   1.552 0.032 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.369 0.032 3 5
BeCl beryllium monochloride rBeCl 1.797   1.829 0.032 1 2
AlH aluminum monohydride rAlH 1.648   1.681 0.033 1 2
C2H Ethynyl radical rC#C 1.217   1.250 0.033 1 2
CS carbon monosulfide rC#S 1.535   1.569 0.034 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.588 0.034 1 2
CH2NN diazomethane rN=N 1.139   1.173 0.034 2 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.524 0.034 8 14
C3H6 Cyclopropane rCC 1.501   1.535 0.034 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.339 0.034 2 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.859 0.034 1 2
MgH magnesium monohydride rMgH 1.730   1.764 0.034 1 2
ClCN chlorocyanogen rCCl 1.629   1.663 0.034 1 2
N2 Nitrogen diatomic rN#N 1.098   1.132 0.034 1 2
PO Phosphorus monoxide rP=O 1.476   1.510 0.034 1 2
SiH3F monofluorosilane rSiF 1.595   1.629 0.035 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.388 0.035 5 10
C3H8O2 Methane, dimethoxy- rCO 1.382   1.417 0.035 1 4
C4H6 Methylenecyclopropane rCC 1.457   1.492 0.035 2 5
SiH+ silicon monohydride cation rHSi 1.504   1.539 0.035 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.691 0.037 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.757 0.037 2 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.115 0.037 1 2
AlS Aluminum sulfide rAlS 2.029   2.066 0.037 1 2
C5H8 Spiropentane rCC 1.470   1.508 0.038 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.967 0.038 1 2
BS boron sulfide rBS 1.609   1.647 0.038 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.802 0.038 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.635 0.039 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.843 0.039 8 9
P2 Phosphorus diatomic rP#P 1.893   1.933 0.040 1 2
AlC Aluminum carbide rC=Al 1.955   1.995 0.040 1 2
C2H2 Acetylene rC#C 1.203   1.243 0.040 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
C5H10 2-Pentene, (E)- rCC 1.484   1.525 0.041 4 11
SF Monosulfur monofluoride rSF 1.599   1.641 0.041 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.619 0.042 1 5
PO2 Phosphorus dioxide rP=O 1.467   1.509 0.043 1 2
CCl2O Phosgene rCCl 1.737   1.779 0.043 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.456 0.043 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.633 0.043 1 2
PS phosphorus sulfide rP=S 1.900   1.943 0.043 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.833 0.043 1 3
SSO Disulfur monoxide rS=O 1.456   1.500 0.044 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.842 0.044 1 4
HOCl hypochlorous acid rClO 1.691   1.736 0.045 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.552 0.045 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.766 0.047 1 2
PO- phosphorus monoxide anion rOP 1.540   1.587 0.047 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.098 0.047 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.851 0.047 5 8
PF+ phosphorus monofluoride cation rFP 1.500   1.549 0.049 1 2
MgCl magnesium monochloride rMgCl 2.199   2.248 0.049 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.083 0.050 1 4
PF phosphorus monofluoride rFP 1.593   1.642 0.050 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.584 0.050 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.976 0.050 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.813 0.051 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.071 0.051 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.698 0.052 1 2
S2 Sulfur diatomic rS=S 1.889   1.942 0.052 1 2
Si2 Silicon diatomic rSiSi 2.246   2.299 0.053 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.184 0.053 1 2
C2 Carbon diatomic rC=C 1.243   1.296 0.054 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.650 0.054 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.486 0.055 1 2
MgOH magnesium hydroxide rMgO 1.767   1.822 0.055 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.667 0.055 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.833 0.056 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.803 0.056 1 3
SSO Disulfur monoxide rS=S 1.884   1.942 0.058 2 3
C3O2 Carbon suboxide rC=C 1.251   1.309 0.058 1 2
CCl2 dichloromethylene rCCl 1.711   1.769 0.058 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.950 0.058 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.120 0.059 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.605 0.060 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.774 0.061 1 4
SCl sulfur monochloride rSCl 1.975   2.038 0.062 1 2
CCl carbon monochloride rCCl 1.649   1.712 0.062 1 2
LiOH lithium hydroxide rLiO 1.582   1.644 0.063 1 2
PCl phosphorus chloride rPCl 2.018   2.080 0.063 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.051 0.063 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.649 0.064 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.606 0.067 1 5
PCl5 Phosphorus pentachloride rPCl 2.124   2.191 0.067 1 5
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.482 0.068 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.096 0.076 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.480 0.080 2 3
B2 Boron diatomic rBB 1.590   1.672 0.082 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.108 0.087 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.492 0.088 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.451 0.090 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.699 0.096 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.739 0.098 1 3
LiO lithium oxide rLiO 1.688   1.796 0.108 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.676 0.112 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.719 0.121 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.311 0.271 1 3
Li2 Lithium diatomic rLiLi 2.673   2.947 0.274 1 2
C3H3NO Oxazole rCH 1.075   1.402 0.327 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.423 0.336 1 2
412 molecules.