National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.099 -0.027 3 7
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.942 -0.025 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.554 -0.022 11 15
C2H2O2 Ethanedial rCH 1.132   1.111 -0.021 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.096 -0.016 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.760 -0.015 1 2
C7H16 heptane rCH 1.121 ±0.007 1.108 -0.013 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.105 -0.010 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.096 -0.008 1 7
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.104 -0.007 3 4
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.466 -0.006 6 8
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.100 -0.005 2 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.244 -0.002 1 2
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
CH3ONO Methyl nitrite rCH 1.102   1.101 -0.001 1 4
CH3CH2CHO Propanal rCH 1.103   1.102 -0.001 1 6
CH2CHCl Ethene, chloro- rCH 1.090   1.090 0.000 1 4
CH3OCHO methyl formate rCH 1.101   1.102 0.001 3 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.561 0.001 3 5
LiOH lithium hydroxide rOH 0.969   0.970 0.001 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.562 0.001 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
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
C3H8O2 1,3-Propanediol rOH 0.980   0.983 0.003 6 8
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.095 0.003 2 7
CH3CHO Acetaldehyde rCH 1.114   1.117 0.003 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.087 0.004 5 6
C4H4N2 1,3-Diazine rCH 1.087   1.091 0.004 1 7
C3H4N2 1H-Pyrazole rCH 1.082   1.086 0.004 1 2
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3NO3 Methyl nitrate rCH 1.095   1.099 0.004 5 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.535 0.004 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.659 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.095 0.004 3 9
C3H4N2 1H-Pyrazole rCH 1.080   1.085 0.005 3 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.518 0.005 1 8
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.981 0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.034 0.006 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.096 0.006 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.511 0.006 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.103 0.006 5 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.542 0.006 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.107 0.007 3 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.115 0.007 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.384 0.007 5 7
CuH Copper monohydride rCuH 1.463   1.469 0.007 1 2
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
C6H12 Cyclohexane rCH 1.101   1.108 0.007 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.103 0.008 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3NC methyl isocyanide rCH 1.094   1.102 0.008 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.110 0.008 1 6
C4H6 Cyclobutene rCH 1.083   1.091 0.008 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.100 0.009 2 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.084 0.009 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.084 0.009 4 7
C4H4N2 1,3-Diazine rCH 1.082   1.091 0.009 2 8
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 7
CH2CO Ketene rCH 1.083   1.091 0.009 1 4
C4H4N2 Succinonitrile rCC 1.561   1.570 0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.082 0.009 5 8
C2H5N Aziridine rCH 1.083   1.092 0.009 3 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.093 0.009 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.481 0.010 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.106 0.010 1 5
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
CH3OCHO methyl formate rCH 1.086   1.096 0.010 1 5
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
C4H8 cyclobutane rCH 1.093   1.104 0.010 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.108 0.010 2 6
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.110 0.011 1 6
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
C3H8 Propane rCH 1.096   1.107 0.011 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.103 0.011 4 11
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
C6H5OCH3 Anisole rCO 1.399   1.410 0.011 1 7
C4H10O Ethoxy ethane rCH 1.100   1.111 0.011 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.111 0.011 3 8
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.093 0.011 2 5
C9H8 Indene rCC 1.415 ±0.170 1.426 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.103 0.011 1 3
CH2 Methylene rCH 1.085   1.097 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
C2H5N Aziridine rCH 1.084   1.096 0.012 3 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.563 0.012 9 12
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.012 2 7
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
C3H4 cyclopropene rCH 1.072   1.085 0.013 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
CH3I methyl iodide rCH 1.084 ±0.003 1.097 0.013 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
C6H12 Cyclohexane rCH 1.093   1.106 0.013 1 13
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.099 0.013 1 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.105 0.013 3 9
C4H10O Ethoxy ethane rCH 1.092   1.106 0.014 4 10
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.099 0.014 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
C3H6O Propylene oxide rCC 1.513   1.527 0.014 2 6
C4H4N2 1,3-Diazine rCH 1.079   1.093 0.014 3 9
CH2NN diazomethane rCH 1.075   1.089 0.014 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.014 1 3
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.107 0.015 3 6
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
C5H9N Pentanenitrile rCC 1.478   1.494 0.016 4 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.107 0.016 2 6
CH2NN diazomethane rC=N 1.300   1.316 0.016 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.102 0.016 3 5
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.384 0.016 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.462 0.017 7 8
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.106 0.017 4 10
C2H2O2 Ethanedial rCC 1.526   1.543 0.017 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.497 0.017 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.107 0.017 1 3
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.096 0.018 3 8
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
CH3CH2O Ethoxy radical rCH 1.085   1.103 0.018 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.106 0.019 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.117 0.019 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.103 0.019 3 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.099 0.019 1 9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.528 0.020 2 6
C5H8 Cyclopentene rCC 1.518   1.538 0.020 2 4
C4H4N2 1,3-Diazine rC:N 1.350   1.370 0.020 3 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.550 0.020 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.534 0.020 3 9
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.285 0.020 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.549 0.020 7 10
C3H7N Cyclopropylamine rCH 1.080   1.100 0.020 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.107 0.021 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.527 0.021 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.533 0.021 2 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.567 0.021 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.115 0.022 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.535 0.022 9 10
C7H16 heptane rCC 1.534   1.557 0.023 1 2
C5H5N Pyridine rC:C 1.400   1.423 0.023 2 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.349 0.023 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.352 0.023 1 7
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.493 0.023 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.456 0.024 8 10
HClO4 perchloric acid rOH 0.980   1.004 0.024 3 6
CH3CH2CHO Propanal rCC 1.509   1.533 0.024 2 3
C6H6 Fulvene rCC 1.476 ±0.008 1.500 0.024 5 6
B2H6 Diborane rBH 1.320   1.344 0.024 1 3
CH3CH2O Ethoxy radical rCH 1.088   1.112 0.024 2 7
C5H8 Ethenylcyclopropane rCC 1.475   1.499 0.024 1 2
C4H10O Ethoxy ethane rCC 1.517   1.542 0.025 2 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.535 0.025 2 3
H2O Water rOH 0.958 ±0.000 0.983 0.025 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.500 0.025 3 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.562 0.026 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.250 0.026 1 2
SiH3Cl chlorosilane rSiH 1.475   1.501 0.026 1 3
C6H5OH phenol rC:C 1.398   1.424 0.026 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.557 0.026 1 2
SiH3F monofluorosilane rSiH 1.476   1.502 0.026 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.540 0.026 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.551 0.027 1 3
MgOH magnesium hydroxide rOH 0.940   0.967 0.027 1 3
BeH beryllium monohydride rBeH 1.343   1.369 0.027 1 2
CH3CH2CHO Propanal rCC 1.523   1.550 0.027 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.453 0.027 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.571 0.027 3 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.372 0.027 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.507 0.027 1 2
C4H4N2 Succinonitrile rCC 1.465   1.492 0.027 1 3
C4H4N2 Pyridazine rCH 1.064   1.091 0.027 1 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.376 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.498 0.028 1 5
CuF Copper monofluoride rCuF 1.745 ±0.000 1.773 0.028 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.546 0.028 3 7
HO2 Hydroperoxy radical rOH 0.971   0.999 0.028 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.593 0.028 3 4
C4H6O Cyclobutanone rCC 1.556   1.585 0.029 3 5
C2H Ethynyl radical rCH 1.047   1.075 0.029 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.492 0.029 2 3
C6H6 Fulvene rCC 1.470 ±0.004 1.500 0.030 1 3
C6H5OCH3 Anisole rCO 1.433   1.463 0.030 7 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.385 0.030 3 5
N(CH3)3 Trimethylamine rCH 1.088   1.119 0.031 2 5
HI Hydrogen iodide rHI 1.609 ±0.000 1.640 0.031 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.495 0.031 1 2
ClCN chlorocyanogen rC#N 1.161   1.192 0.031 2 3
C4H6O Cyclobutanone rCC 1.527   1.559 0.032 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.560 0.032 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.950 0.033 1 2
NH Imidogen rNH 1.036   1.069 0.033 1 2
C10H8 naphthalene rC:C 1.410   1.443 0.033 2 3
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.506 0.033 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.950 0.033 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.538 0.033 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.550 0.034 10 13
DO Hydroxyl-d rDO 0.970   1.004 0.034 1 2
C4H6 Cyclobutene rCC 1.517   1.551 0.034 1 3
OH Hydroxyl radical rOH 0.970   1.004 0.034 1 2
BeO beryllium oxide rBe=O 1.331   1.365 0.034 1 2
HOBr Hypobromous acid rOH 0.961   0.995 0.034 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.527 0.034 2 3
BO boron monoxide rB=O 1.205   1.239 0.035 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.546 0.035 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.350 0.036 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.223 0.036 1 3
C5H5N Pyridine rC:C 1.390   1.426 0.036 3 5
MgH+ magnesium monohydride cation rMgH 1.652   1.689 0.037 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.588 0.037 3 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.572 0.037 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.497 0.037 1 2
CN Cyano radical rC#N 1.172   1.209 0.037 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.374 0.037 1 2
BN boron nitride rB=N 1.325   1.362 0.037 1 2
CH Methylidyne rCH 1.120   1.157 0.037 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.375 0.038 3 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.204 0.038 2 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.968 0.038 2 3
CCl2O Phosgene rC=O 1.177   1.215 0.038 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.514 0.039 1 2
OCSe Carbonyl selenide rC=O 1.159   1.198 0.039 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.471 0.039 4 6
C5H10 2-Pentene, (Z)- rCC 1.490   1.529 0.039 8 14
C3H4O Cyclopropanone rCC 1.575   1.615 0.040 3 4
C2H Ethynyl radical rC#C 1.217   1.256 0.040 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.259 0.040 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.369 0.041 2 6
BH Boron monohydride rBH 1.232   1.273 0.041 1 2
OH- hydroxide anion rOH 0.964   1.005 0.041 1 2
BF3 Borane, trifluoro- rBF 1.307   1.348 0.041 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
CN- cyanide anion rC#N 1.177 ±0.004 1.219 0.042 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.158 0.042 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.214 0.043 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.736 0.044 1 2
MgOH magnesium hydroxide rMgO 1.767   1.811 0.044 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.753 0.044 1 3
H2Se Hydrogen selenide rSeH 1.460   1.504 0.044 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.460 0.045 3 4
C3H3NO Oxazole rCO 1.370 ±0.002 1.414 0.045 1 5
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.460 0.045 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.554 0.045 2 3
C5H8O Cyclopentanone rCC 1.504   1.549 0.045 2 3
C2H2 Acetylene rC#C 1.203   1.248 0.045 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.460 0.045 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.238 0.046 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.820 0.046 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.174 0.046 1 2
Cu2 Copper dimer rCuCu 2.220   2.266 0.046 1 2
CH2CO Ketene rC=O 1.162   1.209 0.047 2 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.264 0.047 2 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.923 0.048 1 2
C3H6 Cyclopropane rCC 1.501   1.549 0.048 1 2
CH3OCHO methyl formate rCO 1.334   1.382 0.048 2 3
P2H4 H2PPH2 rPH 1.414   1.462 0.048 1 4
C5H10 2-Pentene, (E)- rCC 1.484   1.532 0.048 4 11
C4H6 Methylenecyclopropane rCC 1.457   1.506 0.049 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.546 0.049 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.460 0.049 1 2
HS+ sulfur monohydride cation rSH 1.374   1.423 0.049 1 2
C5H8 Spiropentane rCC 1.470   1.520 0.050 1 2
P2H4 H2PPH2 rPH 1.417   1.467 0.050 1 3
CH3OCHO methyl formate rCO 1.437   1.487 0.050 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.398 0.050 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.408 0.051 1 2
BeS beryllium sulfide rBe=S 1.742   1.793 0.051 1 2
N2 Nitrogen diatomic rN#N 1.098   1.149 0.051 1 2
C6H5OH phenol rCO 1.364   1.415 0.051 1 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.468 0.052 1 5
CH3ONO Methyl nitrite rNO 1.398   1.450 0.052 2 6
N3 azide radical rNN 1.181   1.234 0.053 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.328 0.053 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.328 0.053 1 2
HNCO Isocyanic acid rC=O 1.164   1.217 0.054 3 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.346 0.054 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.424 0.054 1 2
MgO magnesium oxide rMgO 1.749   1.803 0.054 1 2
GeH germylidene rGeH 1.588   1.643 0.055 1 2
NO+ nitric oxide cation rN=O 1.066   1.121 0.055 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.405 0.055 1 4
CH2NN diazomethane rN=N 1.139   1.194 0.055 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.360 0.055 2 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.522 0.055 1 2
HNO3 Nitric acid rNO 1.406   1.463 0.057 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.372 0.057 1 2
C4H10O Ethoxy ethane rCO 1.411   1.469 0.058 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.374 0.058 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.212 0.058 1 2
HS Mercapto radical rSH 1.341   1.399 0.058 1 2
MgH magnesium monohydride rMgH 1.730   1.788 0.058 1 2
DS Mercapto-d rSD 1.341   1.399 0.059 1 2
CH3ONO Methyl nitrite rCO 1.437   1.496 0.059 1 2
F2O Difluorine monoxide rFO 1.405   1.465 0.060 1 2
C3O2 Carbon suboxide rC=C 1.251   1.311 0.060 1 2
C3O2 Carbon suboxide rC=O 1.146   1.207 0.061 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.203 0.061 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.484 0.062 5 14
CH3NO3 Methyl nitrate rNO 1.402   1.464 0.062 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.577 0.062 4 5
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.469 0.062 2 3
CP Carbon monophosphide rC#P 1.562   1.624 0.062 1 2
HS- mercapto anion rSH 1.343   1.406 0.062 1 2
LiOH lithium hydroxide rLiO 1.582   1.644 0.063 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.456 0.063 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.570 0.063 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.409 0.064 1 2
PH phosphorus monohydride rPH 1.422   1.486 0.064 1 2
SiC silicon monocarbide rCSi 1.722   1.786 0.064 1 2
AlH aluminum monohydride rAlH 1.648   1.713 0.065 1 2
FO Oxygen monofluoride rFO 1.354   1.419 0.065 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.267 0.065 2 4
CH3I methyl iodide rCI 2.136 ±0.002 2.202 0.066 1 2
O2+ diatomic oxygen cation rOO 1.116   1.183 0.066 1 2
HO2 Hydroperoxy radical rOO 1.331   1.397 0.067 1 2
C2 Carbon diatomic rC=C 1.243   1.309 0.067 1 2
As2 Arsenic diatomic rAs#As 2.103   2.169 0.067 1 2
SiH Silylidyne rSiH 1.520   1.588 0.067 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.247 0.067 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.744 0.068 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.450 0.068 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.250 0.068 6 7
O2 Oxygen diatomic rO=O 1.208   1.276 0.068 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.421 0.068 5 10
BF Boron monofluoride rBF 1.267 ±0.000 1.336 0.069 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.468 0.070 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.996 0.070 1 2
H2CS Thioformaldehyde rC=S 1.611   1.683 0.072 1 2
GeF Germanium monofluoride rFGe 1.745   1.819 0.073 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.461 0.074 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.579 0.074 1 2
BS boron sulfide rBS 1.609   1.684 0.075 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.741 0.076 1 2
BeF Beryllium monofluoride rBeF 1.361   1.439 0.078 1 2
BeCl beryllium monochloride rBeCl 1.797   1.875 0.078 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.022 0.080 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.005 0.080 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.590 0.081 1 2
MgS magnesium sulfide rMgS 2.143   2.224 0.081 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.006 0.082 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.342 0.084 1 2
AlO Aluminum monoxide rAlO 1.618   1.703 0.085 1 2
NF nitrogen fluoride rNF 1.317   1.403 0.086 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.526 0.086 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.739 0.087 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.584 0.087 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.139 0.087 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.800 0.088 2 6
AlN Aluminum nitride rN#Al 1.786   1.875 0.088 1 2
CS carbon monosulfide rC#S 1.535   1.624 0.089 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.024 0.090 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.853 0.090 1 3
ClCN chlorocyanogen rCCl 1.629   1.719 0.090 1 2
CF Fluoromethylidyne rCF 1.276   1.367 0.091 1 2
AlC Aluminum carbide rC=Al 1.955   2.048 0.093 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.901 0.097 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.818 0.098 2 5
B2 Boron diatomic rBB 1.590   1.692 0.102 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.838 0.102 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.850 0.103 1 3
CCl2O Phosgene rCCl 1.737   1.839 0.103 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.659 0.105 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.635 0.105 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.278 0.108 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.763 0.109 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.871 0.109 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.913 0.109 5 8
IF Iodine monofluoride rFI 1.910   2.020 0.111 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.719 0.112 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.911 0.113 1 4
P2 Phosphorus diatomic rP#P 1.893   2.007 0.113 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.356 0.114 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.725 0.114 1 3
AlS Aluminum sulfide rAlS 2.029   2.144 0.115 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.906 0.116 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.578 0.116 1 2
HOBr Hypobromous acid rBrO 1.834   1.952 0.118 2 3
PO Phosphorus monoxide rP=O 1.476   1.597 0.121 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.844 0.124 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.055 0.125 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.204 0.126 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.885 0.127 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.295 0.129 1 2
SiH3F monofluorosilane rSiF 1.595   1.724 0.130 1 2
As4 Arsenic tetramer rAsAs 2.435   2.565 0.130 1 2
MgCl magnesium monochloride rMgCl 2.199   2.334 0.135 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.701 0.137 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.640 0.138 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.728 0.138 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.715 0.138 1 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.949 0.139 1 3
CaH Calcium monohydride rCaH 2.003 ±0.000 2.141 0.139 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.563 0.139 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.161 0.140 1 2
LiO lithium oxide rLiO 1.688   1.829 0.141 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.919 0.142 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.504 0.143 1 2
PO- phosphorus monoxide anion rOP 1.540   1.688 0.148 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.313 0.150 1 2
Si2 Silicon diatomic rSiSi 2.246   2.396 0.150 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.618 0.152 1 2
HOCl hypochlorous acid rClO 1.691   1.843 0.152 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.927 0.153 1 3
PS phosphorus sulfide rP=S 1.900   2.053 0.153 1 2
CCl2 dichloromethylene rCCl 1.711   1.867 0.156 1 2
I2 Iodine diatomic rII 2.665   2.823 0.158 1 2
BrO Bromine monoxide rOBr 1.718   1.876 0.159 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.630 0.161 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.876 0.162 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.197 0.164 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.185 0.165 1 3
SF Monosulfur monofluoride rSF 1.599   1.765 0.165 1 2
PF phosphorus monofluoride rFP 1.593   1.759 0.166 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.217 0.166 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.888 0.167 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.610 0.167 1 2
Br2 Bromine diatomic rBrBr 2.281   2.448 0.167 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.701 0.167 1 2
CCl carbon monochloride rCCl 1.649   1.817 0.168 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.994 0.169 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.767 0.171 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.303 0.172 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.586 0.173 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.674 0.174 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.497 0.176 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.483 0.181 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.830 0.184 1 2
CaO Calcium monoxide rOCa 1.822   2.007 0.185 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.323 0.187 1 2
S2 Sulfur diatomic rS=S 1.889   2.076 0.187 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.800 0.190 1 2
SSO Disulfur monoxide rS=O 1.456   1.646 0.190 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.258 0.197 1 2
PCl phosphorus chloride rPCl 2.018   2.225 0.208 1 2
CaCl calcium monochloride rClCa 2.437   2.646 0.209 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.808 0.212 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.202 0.214 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.904 0.215 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.228 0.215 1 2
SCl sulfur monochloride rSCl 1.975   2.192 0.216 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.762 0.217 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.930 0.217 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.884 0.218 1 2
SSO Disulfur monoxide rS=S 1.884   2.103 0.219 2 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.344 0.220 1 5
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.284 0.225 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.118 0.227 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.815 0.229 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.828 0.234 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.255 0.235 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.676 0.245 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.794 0.255 1 5
Li2 Lithium diatomic rLiLi 2.673   2.945 0.272 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.893 0.290 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.723 0.309 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.717 0.317 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.733 0.329 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.977 0.336 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.937 0.339 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.424 0.384 1 3
497 molecules.