National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HF/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.189 -0.057 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.077 -0.053 2 7
C2H2O2 Ethanedial rCH 1.132   1.086 -0.046 1 3
LiOH lithium hydroxide rLiO 1.582   1.538 -0.044 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.540 -0.036 11 15
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.076 -0.036 1 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.528 -0.036 1 2
HNO3 Nitric acid rNO 1.406   1.375 -0.031 1 2
CH3ONO Methyl nitrite rNO 1.398   1.367 -0.031 2 6
C7H16 heptane rCH 1.121 ±0.007 1.090 -0.031 1 8
CH3NO3 Methyl nitrate rNO 1.402   1.372 -0.030 1 4
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.082 -0.029 3 4
C3H8O2 1,3-Propanediol rOH 0.980   0.951 -0.029 6 8
CH3CH2CH2CH3 Butane rCH 1.117   1.090 -0.027 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.088 -0.027 2 6
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.078 -0.026 1 7
LiO lithium oxide rLiO 1.688   1.663 -0.026 1 2
F2 Fluorine diatomic rFF 1.412   1.387 -0.025 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.536 -0.024 3 5
N(CH3)3 Trimethylamine rCH 1.109   1.085 -0.024 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.081 -0.024 2 5
BeO beryllium oxide rBe=O 1.331   1.308 -0.023 1 2
CH3CH2CHO Propanal rCH 1.115   1.092 -0.023 3 10
CH3CHO Acetaldehyde rCH 1.114   1.091 -0.023 1 4
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.355 -0.022 5 7
CH3OCHO methyl formate rCH 1.101   1.080 -0.021 3 8
CH3ONO Methyl nitrite rCH 1.102   1.081 -0.021 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 0.999 -0.020 2 6
CH2CHCl Ethene, chloro- rCH 1.090   1.071 -0.019 1 4
CH3CH2CHO Propanal rCH 1.103   1.085 -0.018 1 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.350 -0.018 1 2
CH2NH Methanimine rCH 1.103   1.085 -0.018 1 3
C8H8 cubane rCH 1.097   1.079 -0.018 1 9
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.949 -0.018 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.091 -0.017 1 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.073 -0.017 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.074 -0.017 1 2
C4H10O Methyl propyl ether rCH 1.107   1.091 -0.016 10 11
CH3NO3 Methyl nitrate rCH 1.095   1.079 -0.016 5 8
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.456 -0.016 6 8
C4H4N2 1,3-Diazine rCH 1.087   1.071 -0.016 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.521 -0.015 1 5
CH3CH2CHO Propanal rCH 1.105   1.090 -0.015 2 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.075 -0.015 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.068 -0.015 5 6
C5H10 2-Pentene, (Z)- rCC 1.561   1.546 -0.015 1 5
HClO4 perchloric acid rHO 0.980   0.966 -0.014 3 6
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.073 -0.014 11 12
C6H8 1,3-Cyclohexadiene rCH 1.100   1.086 -0.014 5 11
C3H4N2 1H-Pyrazole rCH 1.082   1.068 -0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.084 -0.013 5 6
CH2PH H2CPH rCH 1.090 ±0.015 1.077 -0.013 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.077 -0.013 1 4
C6H8 1,3-Cyclohexadiene rCH 1.090   1.077 -0.013 1 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.082 -0.013 2 6
CH3ONO Methyl nitrite rCH 1.090   1.077 -0.013 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.082 -0.013 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.067 -0.013 3 4
C9H8 Indene rCC 1.415 ±0.170 1.403 -0.012 1 2
C6H5OCH3 Anisole rCO 1.399   1.387 -0.012 1 7
HF+ hydrogen fluoride cation rHF 1.014   1.002 -0.012 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.914 -0.012 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.086 -0.012 3 7
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.070 -0.012 2 8
CH3NC methyl isocyanide rCH 1.094   1.082 -0.012 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.067 -0.012 3 4
HO2 Hydroperoxy radical rOH 0.971   0.959 -0.011 1 3
CH3CCH propyne rCH 1.096   1.085 -0.011 1 5
C3H4N2 1H-Imidazole rCH 1.079   1.068 -0.011 7 8
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.089 -0.011 3 6
CH2CO Ketene rCH 1.083   1.072 -0.011 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.077 -0.011 2 3
C3H4N2 1H-Imidazole rCH 1.078   1.067 -0.011 5 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.075 -0.011 3 7
C6H12 Cyclohexane rCH 1.101   1.091 -0.011 1 7
CH3NO3 Methyl nitrate rCH 1.088   1.077 -0.011 5 6
CH2CHF Ethene, fluoro- rCH 1.082   1.072 -0.010 1 4
D2 Deuterium diatomic rDD 0.742   0.732 -0.010 1 2
C4H4N2 Succinonitrile rCC 1.561   1.551 -0.010 1 2
C2H5N Aziridine rCH 1.083   1.073 -0.010 3 5
H2 Hydrogen diatomic rHH 0.741   0.732 -0.010 1 2
HD Deuterium hydride rDH 0.741   0.732 -0.010 1 2
CH2NN diazomethane rC=N 1.300   1.290 -0.010 1 2
CH3CH2CHO Propanal rCH 1.096   1.086 -0.010 1 5
C4H10O Methyl propyl ether rCH 1.099   1.089 -0.010 1 2
C4H10O Ethoxy ethane rCH 1.100   1.090 -0.010 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.521 -0.010 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.089 -0.010 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.091 -0.009 1 11
C4H5NO 3-Methylisoxazole rCC 1.514   1.504 -0.009 1 8
CH3CHS Thioacetaldehyde rCH 1.098   1.089 -0.009 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.081 -0.009 2 5
C4H10O Methyl propyl ether rCH 1.093   1.084 -0.009 5 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.075 -0.009 2 6
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
C4H6 Cyclobutene rCH 1.083   1.074 -0.009 1 5
CH3OCHO methyl formate rCH 1.086   1.078 -0.008 1 5
C4H6 Cyclobutene rCH 1.094   1.086 -0.008 3 7
ClCN chlorocyanogen rC#N 1.161   1.152 -0.008 2 3
C2H2 Acetylene rCH 1.063   1.055 -0.008 1 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.078 -0.008 2 7
C6H5OH phenol rCH 1.082   1.074 -0.008 4 11
C3H7SH 1-Propanethiol rCH 1.090   1.082 -0.008 8 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.087 -0.008 1 2
C6H5OH phenol rCH 1.084   1.076 -0.008 2 9
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.078 -0.008 3 8
C3H4 cyclopropene rCH 1.088   1.080 -0.008 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.082 -0.008 9 11
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.055 -0.008 4 5
C3H6 Cyclopropane rCH 1.083   1.075 -0.008 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.073 -0.007 5 11
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.498 -0.007 1 5
C4H8 cyclobutane rCH 1.093   1.086 -0.007 1 5
C4H10O Methyl propyl ether rCH 1.094   1.087 -0.007 13 14
F2O Difluorine monoxide rFO 1.405   1.398 -0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.082 -0.007 1 4
C2H5N Aziridine rCH 1.084   1.077 -0.007 3 6
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
C3H8 Propane rCH 1.096   1.089 -0.007 1 4
BH+ boron monohydride cation rHB 1.215   1.208 -0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.085 -0.007 1 3
NH2CONH2 Urea rNH 0.998   0.991 -0.007 4 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.082 -0.007 9 10
NH+ imidogen cation rHN 1.070 ±0.001 1.063 -0.007 1 2
H2O Water rOH 0.958 ±0.000 0.951 -0.007 1 2
C3H4 cyclopropene rCH 1.072   1.066 -0.006 2 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.323 -0.006 1 7
OCSe Carbonyl selenide rC=O 1.159   1.152 -0.006 1 2
CH3CCH propyne rCH 1.060   1.054 -0.006 3 4
CH3I methyl iodide rCH 1.084 ±0.003 1.078 -0.006 1 3
C4H8 cyclobutane rCH 1.091   1.085 -0.006 1 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.342 -0.006 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.073 -0.006 3 9
C6H6 Fulvene rCH 1.078 ±0.005 1.072 -0.006 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.084 -0.006 2 7
C3H7SH 1-Propanethiol rCH 1.092   1.086 -0.006 5 7
C6H12 Cyclohexane rCH 1.093   1.088 -0.005 1 13
C4H10O Ethoxy ethane rCH 1.090   1.085 -0.005 4 12
C4H4N2 1,3-Diazine rC:N 1.350   1.345 -0.005 3 5
CH2CHCl Ethene, chloro- rCH 1.079   1.074 -0.005 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.077 -0.005 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.539 -0.005 3 4
CH2NN diazomethane rHC 1.075   1.070 -0.005 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
BN boron nitride rB=N 1.325   1.320 -0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.082 -0.004 2 5
C4H10O Ethoxy ethane rCH 1.092   1.088 -0.004 4 10
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.081 -0.004 2 4
MgOH magnesium hydroxide rMgO 1.767   1.763 -0.004 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.088 -0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.088 -0.004 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.087 -0.004 2 6
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.547 -0.004 9 12
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.076 -0.004 2 6
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.082 -0.004 3 5
C4H10O Methyl propyl ether rCH 1.091   1.087 -0.004 5 8
CH2CHF Ethene, fluoro- rCH 1.077   1.074 -0.003 2 5
C2H3 vinyl rCH 1.085   1.082 -0.003 2 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.973 -0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.222 -0.003 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.352 -0.003 3 5
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.088 -0.002 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
HOBr Hypobromous acid rOH 0.961   0.959 -0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
C2H2 Acetylene rC#C 1.203   1.201 -0.002 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.916 -0.001 1 2
MgOH magnesium hydroxide rOH 0.940   0.939 -0.001 1 3
C6H5OH phenol rCH 1.076   1.075 -0.001 3 10
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.313 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.514 -0.000 3 9
C3H6O Propylene oxide rCC 1.513   1.513 -0.000 2 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.093 -0.000 1 3
DO Hydroxyl-d rDO 0.970   0.970 -0.000 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.513 -0.000 9 10
C6H5OH phenol rC:C 1.398   1.398 -0.000 1 2
OH Hydroxyl radical rOH 0.970   0.970 -0.000 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.079 0.000 1 9
C5H5N Pyridine rC:C 1.400   1.400 0.000 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.087 0.000 1 2
C3H7N Cyclopropylamine rCH 1.080   1.081 0.001 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.085 0.001 3 9
LiCl- lithium chloride anion rLiCl 2.180   2.182 0.002 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.518 0.002 4 5
O2+ diatomic oxygen cation rOO 1.116   1.119 0.002 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.478 0.003 3 4
C6H5OCH3 Anisole rCO 1.433   1.436 0.003 7 8
C4H10O Methyl propyl ether rCH 1.086   1.089 0.003 1 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.476 0.003 1 3
NH Imidogen rNH 1.036   1.040 0.004 1 2
C5H9N Pentanenitrile rCC 1.478   1.482 0.004 4 6
HI Hydrogen iodide rHI 1.609 ±0.000 1.613 0.004 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.510 0.004 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.523 0.005 3 7
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.171 0.005 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.342 0.005 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.332 0.006 1 2
C3H4O Cyclopropanone rCC 1.575   1.581 0.006 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.343 0.006 3 5
NO+ nitric oxide cation rN=O 1.066   1.072 0.006 1 2
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
BO boron monoxide rB=O 1.205   1.211 0.006 1 2
C5H8 Cyclopentene rCC 1.518   1.525 0.007 2 4
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
O2 Oxygen diatomic rO=O 1.208   1.214 0.007 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.519 0.007 2 5
CH Methylidyne rCH 1.120   1.127 0.007 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.537 0.008 7 10
N2 Nitrogen diatomic rN#N 1.098   1.105 0.008 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.538 0.008 1 3
C4H6O Cyclobutanone rCC 1.527   1.535 0.008 2 3
BeH beryllium monohydride rBeH 1.343   1.351 0.008 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.516 0.008 2 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.228 0.009 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.441 0.009 4 6
AsH3 Arsine rHAs 1.511 ±0.000 1.519 0.009 1 2
C4H4N2 Pyridazine rCH 1.064   1.073 0.009 1 5
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.543 0.009 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.186 0.009 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.373 0.009 8 9
SiHCl3 Trichlorosilane rSiH 1.464   1.473 0.009 1 2
C7H16 heptane rCC 1.534   1.543 0.009 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.506 0.009 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.939 0.009 2 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.227 0.010 2 5
C4H10O Ethoxy ethane rCC 1.517   1.527 0.010 2 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.455 0.010 7 8
N(CH3)3 Trimethylamine rCH 1.088   1.098 0.010 2 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
C3H5 Allyl radical rCH 1.069   1.079 0.010 1 2
C4H10O Methyl propyl ether rCC 1.530   1.540 0.010 5 13
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.485 0.010 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.198 0.011 1 3
C5H5N Pyridine rC:C 1.390   1.401 0.011 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.576 0.011 3 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
C4H6O Cyclobutanone rCC 1.556   1.568 0.012 3 5
CCl2O Phosgene rC=O 1.177   1.188 0.012 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.438 0.012 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.141 0.012 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.543 0.012 1 2
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.059 0.013 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.527 0.013 1 4
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.342 0.014 2 6
As2 Arsenic diatomic rAs#As 2.103   2.116 0.014 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.397 0.014 1 5
C4H4N2 Succinonitrile rCC 1.465   1.479 0.014 1 3
CH3OCHO methyl formate rCO 1.334   1.348 0.014 2 3
C4H10O Methyl propyl ether rCC 1.516   1.530 0.014 10 13
C6H6 Fulvene rCC 1.476 ±0.008 1.491 0.015 5 6
CH2CO Ketene rC=O 1.162   1.177 0.015 2 3
H2Se Hydrogen selenide rHSe 1.460   1.475 0.015 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.392 0.015 3 9
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.485 0.015 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.495 0.015 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.208 0.016 2 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.321 0.016 2 4
ScH Scandium monohydride rHSc 1.775 ±0.000 1.791 0.016 1 2
CH2NN diazomethane rN=N 1.139   1.155 0.016 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.567 0.016 3 6
MgH+ magnesium monohydride cation rHMg 1.652   1.668 0.016 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.449 0.017 8 10
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.285 0.017 1 2
N3 azide radical rNN 1.181   1.198 0.017 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.522 0.017 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.432 0.017 3 4
HBr+ hydrogen bromide cation rHBr 1.448   1.467 0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.546 0.018 1 3
C4H10O Methyl propyl ether rCO 1.413   1.432 0.019 1 9
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
P2H4 H2PPH2 rPH 1.417   1.436 0.019 1 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.485 0.019 2 3
C4H6 Cyclobutene rCC 1.517   1.536 0.019 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.535 0.019 10 13
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.490 0.019 1 5
P2H4 H2PPH2 rPH 1.414   1.434 0.020 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.434 0.020 1 2
C10H8 naphthalene rC:C 1.410   1.430 0.020 2 3
C6H6 Fulvene rCC 1.470 ±0.004 1.490 0.020 1 3
CH3OCHO methyl formate rCO 1.437   1.457 0.020 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.437 0.021 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.713 0.021 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.432 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
SH+ sulfur monohydride cation rHS 1.374   1.397 0.023 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.458 0.023 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.081 0.023 12 13
C3H6 Cyclopropane rCC 1.501   1.524 0.023 1 2
BeS beryllium sulfide rBe=S 1.742   1.765 0.023 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.464 0.024 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.517 0.024 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.374 0.024 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.799 0.024 1 2
C3O2 Carbon suboxide rC=O 1.146   1.171 0.025 2 4
B2H6 Diborane rBH 1.320   1.345 0.025 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.489 0.026 2 3
CH3ONO Methyl nitrite rN=O 1.182   1.208 0.026 6 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.396 0.026 1 2
C5H8 Spiropentane rCC 1.470   1.497 0.027 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.703 0.027 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.517 0.027 8 14
C6H5OH phenol rCO 1.364   1.391 0.027 1 7
BeF Beryllium monofluoride rBeF 1.361   1.389 0.028 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.108 0.028 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.344 0.028 1 3
C4H10O Ethoxy ethane rCO 1.411   1.439 0.028 1 2
GeH germylidene rHGe 1.588   1.616 0.028 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.485 0.028 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.143 0.028 1 2
MgH magnesium monohydride rMgH 1.730   1.758 0.028 1 2
CH3ONO Methyl nitrite rCO 1.437   1.466 0.029 1 2
HNCO Isocyanic acid rC=O 1.164   1.193 0.029 3 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.231 0.029 2 4
C4H10O Propane, 2-methoxy- rCO 1.422   1.453 0.031 5 14
CH2O2 Dioxirane rCO 1.388 ±0.004 1.419 0.031 1 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.173 0.031 1 3
C2H Ethynyl radical rC#C 1.217   1.248 0.031 1 2
C4H10O Methyl propyl ether rCO 1.408   1.439 0.031 9 10
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.306 0.032 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.306 0.032 1 2
C3H3NO Oxazole rCO 1.357   1.390 0.033 1 5
AlH+ aluminum monohydride cation rHAl 1.602   1.635 0.033 1 2
SH Mercapto radical rSH 1.341   1.375 0.034 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.387 0.034 5 10
SiH+ silicon monohydride cation rHSi 1.504   1.538 0.034 1 2
DS Mercapto-d rSD 1.341   1.375 0.034 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.543 0.034 2 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.382 0.034 1 2
C2 Carbon diatomic rC=C 1.243   1.277 0.035 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.349 0.035 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.542 0.035 1 2
PH phosphorus monohydride rPH 1.422   1.457 0.035 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.327 0.035 1 2
SiH Silylidyne rSiH 1.520   1.555 0.035 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.382 0.037 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.435 0.037 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.521 0.037 4 11
AlH aluminum monohydride rAlH 1.648   1.686 0.038 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.420 0.038 1 4
HO2 Hydroperoxy radical rOO 1.331   1.369 0.039 1 2
CN Cyano radical rC#N 1.172   1.211 0.039 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.549 0.039 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.176 0.040 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.041 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.917 0.042 1 2
H2CS Thioformaldehyde rC=S 1.611   1.654 0.043 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.302 0.044 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.986 0.044 1 2
HOBr Hypobromous acid rBrO 1.834   1.879 0.045 2 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.970 0.045 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.313 0.046 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.218 0.046 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.971 0.047 1 3
BS boron sulfide rBS 1.609   1.657 0.047 1 2
CS carbon monosulfide rC#S 1.535   1.583 0.048 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.814 0.050 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.658 0.051 1 2
IF Iodine monofluoride rFI 1.910   1.961 0.051 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.851 0.053 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.805 0.058 1 3
CCl2O Phosgene rCCl 1.737   1.795 0.058 2 3
NF nitrogen fluoride rNF 1.317   1.375 0.058 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.229 0.058 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.992 0.058 1 2
P2 Phosphorus diatomic rP#P 1.893   1.953 0.059 1 2
CF Fluoromethylidyne rCF 1.276   1.338 0.062 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.774 0.062 2 6
MgO magnesium oxide rMgO 1.749   1.812 0.063 1 2
ClCN chlorocyanogen rCCl 1.629   1.692 0.063 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.773 0.064 1 3
GeF Germanium monofluoride rF-Ge 1.745   1.810 0.065 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.489 0.065 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.825 0.066 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.870 0.066 8 9
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.829 0.067 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.221 0.068 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.234 0.068 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.788 0.068 2 5
BeCl beryllium chloride rBeCl 1.797   1.866 0.069 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.430 0.070 1 2
P2+ phosphorus dimer cation rPP 1.986   2.056 0.070 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.849 0.072 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.626 0.072 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.884 0.074 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.850 0.076 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.882 0.078 5 8
BrF3 Bromine trifluoride rFBr 1.721   1.799 0.078 1 2
As4 Arsenic tetramer rAsAs 2.435   2.514 0.079 1 2
HOCl hypochlorous acid rClO 1.691   1.770 0.079 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.870 0.080 1 3
Si2 Silicon diatomic rSiSi 2.246   2.326 0.080 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.736 0.081 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.819 0.083 1 2
MgS magnesium sulfide rMgS 2.143   2.227 0.084 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.014 0.084 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.163 0.085 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.832 0.087 1 2
CuH Copper monohydride rHCu 1.463   1.550 0.087 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.124 0.087 1 2
AlC Aluminum carbide rC=Al 1.955   2.043 0.088 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.667 0.090 1 5
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.702 0.090 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.594 0.092 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.922 0.097 1 2
PO- phosphorus monoxide anion rOP 1.540   1.638 0.098 1 2
B2 Boron diatomic rBB 1.590   1.688 0.098 1 2
CCl2 dichloromethylene rCCl 1.711   1.811 0.100 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.631 0.101 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.599 0.102 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.368 0.103 1 2
I2 Iodine diatomic rII 2.665   2.770 0.105 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.825 0.105 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.704 0.106 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.576 0.107 1 2
SiH3F monofluorosilane rSiF 1.595   1.702 0.107 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.699 0.109 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.644 0.110 1 2
Br2 Bromine diatomic rBrBr 2.281   2.392 0.111 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.582 0.115 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.757 0.116 1 3
MgCl magnesium monochloride rMgCl 2.199   2.319 0.120 1 2
Li2 Lithium diatomic rLiLi 2.673   2.794 0.121 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.443 0.122 1 2
S2 Sulfur diatomic rS=S 1.889   2.012 0.123 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.773 0.127 1 2
SF Monosulfur monofluoride rSF 1.599   1.726 0.127 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.266 0.130 1 2
AlN Aluminum nitride rN#Al 1.786   1.917 0.131 1 2
AlS Aluminum sulfide rAlS 2.029   2.160 0.131 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.717 0.131 1 3
SSO Disulfur monoxide rS=O 1.456   1.589 0.132 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.822 0.133 1 2
CP Carbon monophosphide rC#P 1.562   1.695 0.133 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.156 0.136 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.637 0.137 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.684 0.139 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.172 0.139 1 4
PF phosphorus monofluoride rFP 1.593   1.732 0.139 1 2
SSO Disulfur monoxide rS=S 1.884   2.029 0.145 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.196 0.146 1 2
CCl carbon monochloride rCCl 1.649   1.797 0.148 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.040 0.149 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.563 0.150 1 2
AlO Aluminum monoxide rAlO 1.618   1.769 0.151 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.316 0.152 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.203 0.152 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.145 0.157 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.161 0.159 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.190 0.170 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.614 0.171 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.305 0.175 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.307 0.183 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.253 0.192 1 2
Cu2 Copper dimer rCuCu 2.220   2.412 0.193 1 2
PCl phosphorus chloride rPCl 2.018   2.220 0.203 1 2
CaCl calcium monochloride rClCa 2.437   2.644 0.207 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.459 0.217 1 2
SCl sulfur monochloride rSCl 1.975   2.195 0.219 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.891 0.224 1 2
PO Phosphorus monoxide rP=O 1.476   1.711 0.235 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.695 0.264 1 2
PS phosphorus sulfide rP=S 1.900   2.196 0.296 1 2
C3H3NO Oxazole rCH 1.075   1.416 0.341 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.432 0.345 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.408 0.368 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 2.085 0.681 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   2.385 0.985 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 2.451 1.037 1 2
479 molecules.