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-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C6H6 Fulvene rCH 1.130 ±0.030 1.080 -0.050 2 7
C2H2O2 Ethanedial rCH 1.132   1.088 -0.044 1 3
C5H10 2-Pentene, (E)- rCC 1.576   1.544 -0.032 11 15
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.080 -0.032 1 5
CH3ONO Methyl nitrite rNO 1.398   1.368 -0.030 2 6
HNO3 Nitric acid rNO 1.406   1.377 -0.029 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.218 -0.028 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.374 -0.028 1 4
C7H16 heptane rCH 1.121 ±0.007 1.093 -0.028 1 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.085 -0.026 3 4
F2 Fluorine diatomic rFF 1.412   1.386 -0.026 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.956 -0.024 6 8
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.943 -0.024 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.080 -0.024 1 7
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.092 -0.023 2 6
LiOH lithium hydroxide rOH 0.969   0.946 -0.023 1 3
N(CH3)3 Trimethylamine rCH 1.109   1.088 -0.021 2 8
CH3CH2CHO Propanal rCH 1.115   1.094 -0.021 3 10
CH3CHO Acetaldehyde rCH 1.114   1.094 -0.020 1 4
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.540 -0.020 3 5
CH3OCHO methyl formate rCH 1.101   1.082 -0.019 3 8
CH3ONO Methyl nitrite rCH 1.102   1.084 -0.018 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.001 -0.017 2 6
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.360 -0.017 5 7
C8H8 cubane rCH 1.097   1.081 -0.016 1 9
CH2CHCl Ethene, chloro- rCH 1.090   1.074 -0.016 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.092 -0.016 1 5
CH2NH Methanimine rCH 1.103   1.088 -0.015 1 3
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
BH+ boron monohydride cation rHB 1.215   1.201 -0.014 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.076 -0.014 1 2
C4H10O Methyl propyl ether rCH 1.107   1.093 -0.014 10 11
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.076 -0.014 1 3
CH3NO3 Methyl nitrate rCH 1.095   1.081 -0.014 5 8
C4H4N2 1,3-Diazine rCH 1.087   1.074 -0.013 1 7
C6H5OCH3 Anisole rCO 1.399   1.386 -0.013 1 7
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.078 -0.012 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.071 -0.012 5 6
NH+ imidogen cation rHN 1.070 ±0.001 1.059 -0.011 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.525 -0.011 1 5
C3H4N2 1H-Pyrazole rCH 1.082   1.071 -0.011 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.079 -0.011 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.550 -0.011 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.076 -0.011 11 12
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
D2 Deuterium diatomic rDD 0.742   0.731 -0.011 1 2
H2 Hydrogen diatomic rHH 0.741   0.731 -0.010 1 2
HD Deuterium hydride rDH 0.741   0.731 -0.010 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.090 -0.010 5 11
C3H4N2 1H-Pyrazole rCH 1.080   1.070 -0.010 3 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.085 -0.010 1 4
HClO4 perchloric acid rHO 0.980   0.970 -0.010 3 6
CH3ONO Methyl nitrite rCH 1.090   1.080 -0.010 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.087 -0.010 5 6
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.086 -0.009 2 6
HF+ hydrogen fluoride cation rHF 1.014   1.005 -0.009 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.073 -0.009 2 8
C3H4N2 1H-Imidazole rCH 1.079   1.070 -0.009 3 4
CH3NHCH3 Dimethylamine rCH 1.098   1.090 -0.008 3 7
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.080 -0.008 5 6
CH2NN diazomethane rC=N 1.300   1.292 -0.008 1 2
HO2 Hydroperoxy radical rOH 0.971   0.963 -0.008 1 3
C3H4N2 1H-Imidazole rCH 1.078   1.070 -0.008 5 6
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
C6H12 Cyclohexane rCH 1.101   1.093 -0.008 1 7
C3H4N2 1H-Imidazole rCH 1.079   1.071 -0.008 7 8
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.464 -0.008 6 8
CH2CHF Ethene, fluoro- rCH 1.082   1.074 -0.008 1 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.360 -0.008 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.092 -0.008 3 6
F2O Difluorine monoxide rFO 1.405   1.398 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.561   1.554 -0.007 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
C4H6 Cyclobutene rCH 1.083   1.076 -0.007 1 5
C4H10O Ethoxy ethane rCH 1.100   1.093 -0.007 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.093 -0.007 1 11
C4H10O Methyl propyl ether rCH 1.099   1.092 -0.007 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.079 -0.007 3 7
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.077 -0.007 2 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.093 -0.006 2 6
C2H5N Aziridine rCH 1.083   1.077 -0.006 3 5
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
CH3OCHO methyl formate rCH 1.086   1.080 -0.006 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.084 -0.006 2 5
C6H6 Fulvene rCH 1.080 ±0.005 1.074 -0.006 5 11
C4H10O Methyl propyl ether rCH 1.093   1.088 -0.005 5 6
C6H5OH phenol rCH 1.082   1.077 -0.005 4 11
C4H6 Cyclobutene rCH 1.094   1.089 -0.005 3 7
C6H5OH phenol rCH 1.084   1.079 -0.005 2 9
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 8
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.057 -0.005 4 5
CH3CH2SH ethanethiol rCH 1.090   1.085 -0.005 2 7
CHONH2 formamide rNH 1.001   0.996 -0.005 3 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.090 -0.005 1 2
C3H4 cyclopropene rCH 1.088   1.083 -0.005 1 6
CH3CHS Thioacetaldehyde rCH 1.089   1.084 -0.005 1 4
C2H2 Acetylene rCH 1.063   1.059 -0.005 1 3
C4H10O Methyl propyl ether rCH 1.094   1.089 -0.005 13 14
CH3CH2Cl Ethyl chloride rCH 1.086   1.082 -0.004 2 7
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.325 -0.004 1 7
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.004 1 2
C4H8 cyclobutane rCH 1.093   1.089 -0.004 1 5
CH3CH2SH ethanethiol rCH 1.095   1.091 -0.004 1 4
C3H7SH 1-Propanethiol rCH 1.090   1.086 -0.004 8 10
C6H6 Fulvene rCH 1.078 ±0.005 1.074 -0.004 3 9
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.510 -0.004 1 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.086 -0.004 9 11
CH3CCH propyne rCH 1.060   1.056 -0.004 3 4
C2H5N Aziridine rCH 1.084   1.080 -0.004 3 6
C9H8 Indene rCC 1.415 ±0.170 1.411 -0.004 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
C4H4N2 1,3-Diazine rCH 1.079   1.076 -0.003 3 9
C3H4 cyclopropene rCH 1.072   1.069 -0.003 2 4
CH3CH2SH ethanethiol rCH 1.092   1.089 -0.003 1 5
C4H4N2 1,3-Diazine rC:N 1.350   1.347 -0.003 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.089 -0.003 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.528 -0.003 1 2
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.086 -0.003 9 10
C3H7SH 1-Propanethiol rCH 1.092   1.089 -0.003 5 7
CH3I methyl iodide rCH 1.084 ±0.003 1.081 -0.003 1 3
NH2CONH2 Urea rNH 0.998   0.995 -0.003 4 8
C2H2O2 Ethanedial rCC 1.526   1.524 -0.002 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.469 -0.002 1 2
C6H12 Cyclohexane rCH 1.093   1.091 -0.002 1 13
CHONH2 formamide rNH 1.001   0.999 -0.002 3 5
ClCN chlorocyanogen rC#N 1.161   1.159 -0.002 2 3
H2O Water rOH 0.958 ±0.000 0.956 -0.002 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.088 -0.002 2 7
CH2CHCl Ethene, chloro- rCH 1.079   1.077 -0.002 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.083 -0.002 2 4
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.514 -0.001 4 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.504 -0.001 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.001 1 3
C4H10O Ethoxy ethane rCH 1.090   1.089 -0.001 4 12
CH2NN diazomethane rHC 1.075   1.074 -0.001 1 4
C5H10 2-Pentene, (Z)- rCH 1.092   1.091 -0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.091 -0.001 3 9
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.085 -0.001 3 5
CH3CHO Acetaldehyde rCH 1.086   1.086 -0.000 2 5
C4H10O Ethoxy ethane rCH 1.092   1.092 -0.000 4 10
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.080 -0.000 2 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.544 -0.000 3 4
C4H10O Methyl propyl ether rCH 1.091   1.091 0.000 5 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 0.000 9 12
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 0.000 2 6
C2H3 vinyl rCH 1.085   1.085 0.000 2 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.547 0.001 1 2
BeO beryllium oxide rBe=O 1.331   1.332 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
CH3NHCH3 Dimethylamine rCH 1.098   1.099 0.001 3 5
C6H5OH phenol rCH 1.076   1.078 0.002 3 10
CH3CH2Cl Ethyl chloride rCH 1.090   1.092 0.002 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
NH Imidogen rNH 1.036   1.039 0.002 1 2
DO Hydroxyl-d rDO 0.970   0.972 0.002 1 2
HOBr Hypobromous acid rOH 0.961   0.963 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.972 0.002 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.082 0.003 1 9
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.003 1 2
C3H7N Cyclopropylamine rCH 1.080   1.083 0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
C6H5OCH3 Anisole rCO 1.433   1.436 0.003 7 8
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.979 0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.004 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.091 0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.518 0.004 3 9
CH3NHCH3 Dimethylamine rCH 1.084   1.088 0.004 3 9
MgOH magnesium hydroxide rOH 0.940   0.944 0.004 1 3
O2+ diatomic oxygen cation rOO 1.116   1.121 0.005 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.478 0.005 1 3
C3H6O Propylene oxide rCC 1.513   1.518 0.005 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.519 0.006 9 10
C4H10O Methyl propyl ether rCH 1.086   1.092 0.006 1 4
CH Methylidyne rCH 1.120   1.127 0.007 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.616 0.007 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.356 0.008 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.483 0.008 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.526 0.008 3 7
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.353 0.008 2 3
C5H5N Pyridine rC:C 1.400   1.408 0.008 2 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.364 0.009 3 5
C6H5OH phenol rC:C 1.398   1.407 0.009 1 2
O2 Oxygen diatomic rO=O 1.208   1.217 0.009 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.441 0.009 4 6
AsH3 Arsine rHAs 1.511 ±0.000 1.520 0.010 1 2
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.540 0.010 1 3
NO+ nitric oxide cation rN=O 1.066   1.076 0.010 1 2
C4H4N2 Pyridazine rCH 1.064   1.075 0.011 1 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
BO boron monoxide rB=O 1.205   1.216 0.011 1 2
C5H8 Cyclopentene rCC 1.518   1.529 0.011 2 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.230 0.011 1 4
C3H7SH 1-Propanethiol rCC 1.529   1.541 0.012 7 10
C3H5 Allyl radical rCH 1.069   1.081 0.012 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.518 0.012 1 2
C7H16 heptane rCC 1.534   1.546 0.012 1 2
C5H9N Pentanenitrile rCC 1.478   1.490 0.012 4 6
C3H4N2 1H-Imidazole rCN 1.364   1.376 0.012 8 9
C4H6O Cyclobutanone rCC 1.527   1.539 0.012 2 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.520 0.012 2 6
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.524 0.012 2 5
HSe Selenium monohydride rHSe 1.475 ±0.010 1.488 0.013 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.013 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.230 0.013 2 5
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.200 0.013 1 3
C3H4N2 1H-Imidazole rCN 1.382   1.395 0.013 1 5
SiH3F monofluorosilane rSiH 1.476   1.489 0.013 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.550 0.014 1 2
As2 Arsenic diatomic rAs#As 2.103   2.116 0.014 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.511 0.014 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.478 0.014 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.579 0.014 3 4
C4H10O Methyl propyl ether rCC 1.530   1.544 0.014 5 13
CCl2O Phosgene rC=O 1.177   1.191 0.014 1 2
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
C4H10O Ethoxy ethane rCC 1.517   1.532 0.015 2 4
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.945 0.015 2 3
CH3OCHO methyl formate rCO 1.334   1.349 0.015 2 3
C3H4O Cyclopropanone rCC 1.575   1.590 0.015 3 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.550 0.015 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.546 0.015 1 2
C4H6O Cyclobutanone rCC 1.556   1.571 0.015 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.539 0.015 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.144 0.016 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.193 0.016 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.393 0.016 3 9
C4H4N2 1,3-Diazine rC:N 1.328   1.344 0.016 2 6
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
SH+ sulfur monohydride cation rHS 1.374   1.391 0.017 1 2
H2Se Hydrogen selenide rHSe 1.460   1.477 0.017 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.431 0.017 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.531 0.017 1 4
C4H10O Methyl propyl ether rCC 1.516   1.533 0.017 10 13
C5H12O Butane, 1-methoxy- rCO 1.415   1.433 0.018 3 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.355 0.018 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.355 0.018 3 5
BH Boron monohydride rBH 1.232   1.250 0.018 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.210 0.018 2 4
N2 Nitrogen diatomic rN#N 1.098   1.116 0.018 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.444 0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
CH2CO Ketene rC=O 1.162   1.180 0.018 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.569 0.018 3 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.489 0.019 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.495 0.019 5 6
C4H10O Methyl propyl ether rCO 1.413   1.432 0.019 1 9
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.324 0.019 2 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.464 0.019 7 8
SiH4 Silane rSiH 1.480 ±0.000 1.499 0.019 1 2
P2H4 H2PPH2 rPH 1.414   1.434 0.020 1 4
ScH Scandium monohydride rHSc 1.775 ±0.000 1.795 0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.548 0.020 1 3
C5H5N Pyridine rC:C 1.390   1.411 0.021 3 5
P2H4 H2PPH2 rPH 1.417   1.438 0.021 1 3
BF3 Borane, trifluoro- rBF 1.307   1.328 0.021 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.437 0.021 1 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.336 0.022 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.433 0.022 1 2
CH3OCHO methyl formate rCO 1.437   1.459 0.022 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.314 0.022 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.714 0.022 1 2
B2H6 Diborane rBH 1.320   1.342 0.022 1 3
C4H4N2 Succinonitrile rCC 1.465   1.488 0.023 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.528 0.023 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.539 0.023 10 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.798 0.023 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.490 0.024 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.338 0.024 1 2
C4H6 Cyclobutene rCC 1.517   1.541 0.024 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.495 0.024 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.494 0.024 1 3
C2H2 Acetylene rC#C 1.203   1.227 0.025 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.300 0.025 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.300 0.025 1 2
BeH beryllium monohydride rBeH 1.343   1.368 0.025 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.457 0.025 8 10
C5H10 2-Pentene, (Z)- rCH 1.058   1.084 0.026 12 13
PH+ phosphorus monohydride cation rHP 1.435   1.461 0.026 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.376 0.026 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.352 0.026 1 2
C10H8 naphthalene rC:C 1.410   1.436 0.026 2 3
N3 azide radical rNN 1.181   1.207 0.026 1 2
CH2NN diazomethane rN=N 1.139   1.166 0.027 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.520 0.027 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.398 0.028 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.704 0.028 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.468 0.028 1 2
C3O2 Carbon suboxide rC=O 1.146   1.174 0.028 2 4
C6H5OH phenol rCO 1.364   1.392 0.028 1 7
BeS beryllium sulfide rBe=S 1.742   1.770 0.028 1 2
C4H10O Ethoxy ethane rCO 1.411   1.440 0.029 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.492 0.029 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.345 0.029 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.212 0.030 6 7
C3H6 Cyclopropane rCC 1.501   1.531 0.030 1 2
CH3ONO Methyl nitrite rCO 1.437   1.467 0.030 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.632 0.030 1 2
SH Mercapto radical rSH 1.341   1.371 0.030 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.146 0.031 1 2
DS Mercapto-d rSD 1.341   1.371 0.031 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.453 0.031 5 14
C4H10O Methyl propyl ether rCO 1.408   1.440 0.032 9 10
C5H8 Spiropentane rCC 1.470   1.502 0.032 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.386 0.033 5 10
C5H10 2-Pentene, (Z)- rCC 1.490   1.523 0.033 8 14
N2O3 Dinitrogen trioxide rN=O 1.202   1.235 0.033 2 4
MgH+ magnesium monohydride cation rHMg 1.652   1.685 0.034 1 2
C3H3NO Oxazole rCO 1.357   1.391 0.034 1 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.422 0.034 1 4
C4H6 Methylenecyclopropane rCC 1.457   1.491 0.034 2 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.176 0.034 1 3
GeH germylidene rHGe 1.588   1.623 0.035 1 2
HNCO Isocyanic acid rC=O 1.164   1.199 0.035 3 4
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.383 0.035 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.544 0.037 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.547 0.038 2 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.383 0.038 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.437 0.039 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.421 0.039 1 4
PH phosphorus monohydride rPH 1.422   1.461 0.039 1 2
HO2 Hydroperoxy radical rOO 1.331   1.370 0.039 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.308 0.040 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.550 0.040 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.525 0.041 4 11
KF Potassium Fluoride rKF 2.171 ±0.000 2.213 0.042 1 2
MgOH magnesium hydroxide rMgO 1.767   1.809 0.042 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.917 0.042 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.548 0.043 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.180 0.045 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.987 0.045 1 2
C3O2 Carbon suboxide rC=C 1.251   1.296 0.045 1 2
SiH Silylidyne rSiH 1.520   1.565 0.045 1 2
CN Cyano radical rC#N 1.172   1.217 0.046 1 2
AlH aluminum monohydride rAlH 1.648   1.695 0.047 1 2
HOBr Hypobromous acid rBrO 1.834   1.881 0.047 2 3
H2CS Thioformaldehyde rC=S 1.611   1.658 0.047 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.973 0.048 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.972 0.048 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.306 0.048 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.317 0.050 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.658 0.051 1 2
BS boron sulfide rBS 1.609   1.661 0.051 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.816 0.052 1 3
CS carbon monosulfide rC#S 1.535   1.588 0.053 1 2
C2 Carbon diatomic rC=C 1.243   1.296 0.053 1 2
IF Iodine monofluoride rFI 1.910   1.963 0.054 1 2
MgH magnesium monohydride rMgH 1.730   1.784 0.054 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.852 0.054 1 4
NF nitrogen fluoride rNF 1.317   1.376 0.059 1 2
CCl2O Phosgene rCCl 1.737   1.797 0.061 2 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.808 0.061 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.996 0.062 1 2
P2 Phosphorus diatomic rP#P 1.893   1.956 0.062 1 2
CF Fluoromethylidyne rCF 1.276   1.339 0.063 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.808 0.063 1 2
C2H Ethynyl radical rC#C 1.217   1.280 0.064 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.776 0.064 2 6
ClCN chlorocyanogen rCCl 1.629   1.695 0.066 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.776 0.067 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.827 0.068 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.234 0.068 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.873 0.069 8 9
P2+ phosphorus dimer cation rPP 1.986   2.055 0.069 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.493 0.069 1 2
LiOH lithium hydroxide rLiO 1.582   1.651 0.070 1 2
BeCl beryllium chloride rBeCl 1.797   1.867 0.070 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.832 0.070 1 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.791 0.071 2 5
BeF Beryllium monofluoride rBeF 1.361   1.434 0.073 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.226 0.073 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.628 0.074 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 2.001 0.075 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.853 0.076 1 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.887 0.077 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.881 0.077 5 8
As4 Arsenic tetramer rAsAs 2.435   2.514 0.079 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.854 0.080 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.802 0.081 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.871 0.081 1 3
HOCl hypochlorous acid rClO 1.691   1.772 0.082 1 3
MgS magnesium sulfide rMgS 2.143   2.225 0.082 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.818 0.082 1 2
AlC Aluminum carbide rC=Al 1.955   2.038 0.083 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.013 0.084 1 2
Si2 Silicon diatomic rSiSi 2.246   2.330 0.084 1 2
CuH Copper monohydride rHCu 1.463   1.547 0.084 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.163 0.086 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.123 0.087 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.832 0.087 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.669 0.092 1 5
MgO magnesium oxide rMgO 1.749   1.841 0.092 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.707 0.095 1 3
PO- phosphorus monoxide anion rOP 1.540   1.637 0.097 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.922 0.097 1 2
CCl2 dichloromethylene rCCl 1.711   1.811 0.099 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.365 0.100 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.755 0.100 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.631 0.101 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.823 0.103 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.346 0.104 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.601 0.104 1 2
I2 Iodine diatomic rII 2.665   2.770 0.105 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.576 0.107 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.278 0.108 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.708 0.110 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.700 0.110 1 2
Br2 Bromine diatomic rBrBr 2.281   2.392 0.111 1 2
SiH3F monofluorosilane rSiF 1.595   1.706 0.111 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.648 0.114 1 2
B2 Boron diatomic rBB 1.590   1.707 0.117 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.760 0.119 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.587 0.121 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.442 0.121 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.301 0.121 1 2
S2 Sulfur diatomic rS=S 1.889   2.014 0.124 1 2
MgCl magnesium monochloride rMgCl 2.199   2.325 0.125 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.130 0.127 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.264 0.128 1 2
AlS Aluminum sulfide rAlS 2.029   2.158 0.129 1 2
SF Monosulfur monofluoride rSF 1.599   1.729 0.130 1 2
SiF silicon monofluoride rSiF 1.604   1.734 0.130 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.777 0.131 1 2
CP Carbon monophosphide rC#P 1.562   1.696 0.134 1 2
AlN Aluminum nitride rN#Al 1.786   1.921 0.134 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.721 0.135 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.155 0.135 1 3
SSO Disulfur monoxide rS=O 1.456   1.593 0.137 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.172 0.139 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.828 0.139 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.639 0.139 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.644 0.142 1 2
PF phosphorus monofluoride rFP 1.593   1.735 0.142 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.163 0.143 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.035 0.144 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.689 0.144 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.709 0.145 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.196 0.145 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.309 0.146 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.508 0.148 1 2
SSO Disulfur monoxide rS=S 1.884   2.032 0.148 2 3
LiO lithium oxide rLiO 1.688   1.836 0.148 1 2
CCl carbon monochloride rCCl 1.649   1.797 0.148 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.203 0.151 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.142 0.154 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.573 0.160 1 2
AlO Aluminum monoxide rAlO 1.618   1.780 0.162 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.298 0.167 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.196 0.176 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.626 0.183 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.307 0.183 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.248 0.186 1 2
Cu2 Copper dimer rCuCu 2.220   2.412 0.193 1 2
PCl phosphorus chloride rPCl 2.018   2.219 0.201 1 2
CaCl calcium monochloride rClCa 2.437   2.639 0.202 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.885 0.219 1 2
SCl sulfur monochloride rSCl 1.975   2.196 0.221 1 2
PO Phosphorus monoxide rP=O 1.476   1.712 0.236 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.711 0.280 1 2
Li2 Lithium diatomic rLiLi 2.673   2.962 0.289 1 2
PS phosphorus sulfide rP=S 1.900   2.198 0.298 1 2
C3H3NO Oxazole rCH 1.075   1.417 0.342 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.433 0.346 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 2.112 0.708 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   2.423 1.023 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 2.473 1.059 1 2
484 molecules.