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 HF/SDD

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.623 -0.065 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.187 -0.059 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.408 -0.059 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.074 -0.056 2 7
C2H2O2 Ethanedial rCH 1.132   1.083 -0.049 1 3
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.079 -0.047 3 7
C5H10 2-Pentene, (E)- rCC 1.576   1.535 -0.041 11 15
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.074 -0.038 1 5
CH3ONO Methyl nitrite rNO 1.398   1.363 -0.035 2 6
C7H16 heptane rCH 1.121 ±0.007 1.088 -0.033 1 8
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.079 -0.032 3 4
HNO3 Nitric acid rNO 1.406   1.375 -0.031 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.372 -0.030 1 4
CH3CH2CH2CH3 Butane rCH 1.117   1.087 -0.030 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.086 -0.029 2 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.531 -0.029 3 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.076 -0.028 1 7
C3H8O2 1,3-Propanediol rOH 0.980   0.952 -0.028 6 8
BeO beryllium oxide rBe=O 1.331   1.304 -0.027 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.083 -0.026 2 8
CH3CHO Acetaldehyde rCH 1.114   1.088 -0.026 1 4
CH3CH2CHO Propanal rCH 1.115   1.089 -0.026 3 10
CH3COCl Acetyl Chloride rCH 1.105   1.079 -0.026 2 5
C5H8 Ethenylcyclopropane rCH 1.099   1.073 -0.026 1 6
LiOH lithium hydroxide rOH 0.969   0.943 -0.026 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.447 -0.025 6 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.352 -0.025 5 7
CH3OCHO methyl formate rCH 1.101   1.077 -0.024 3 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.344 -0.024 1 2
CH3ONO Methyl nitrite rCH 1.102   1.079 -0.023 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.068 -0.022 1 4
C8H8 cubane rCH 1.097   1.075 -0.022 1 9
CH3NH2 methyl amine rNH 1.018 ±0.001 0.997 -0.021 2 6
CH2NH Methanimine rCH 1.103   1.082 -0.021 1 3
C6H5OCH3 Anisole rCO 1.399   1.378 -0.021 1 7
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.087 -0.021 1 5
CH3CH2CHO Propanal rCH 1.103   1.083 -0.020 1 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.071 -0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.517 -0.019 1 5
CH3NO3 Methyl nitrate rCH 1.095   1.076 -0.019 5 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.542 -0.019 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.071 -0.019 1 4
C2H2O2 Ethanedial rCC 1.526   1.508 -0.018 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.462 -0.018 1 2
C9H8 Indene rCC 1.415 ±0.170 1.397 -0.018 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.069 -0.018 1 7
C3H4N2 1H-Pyrazole rCH 1.083   1.065 -0.018 5 6
CH3CH2CHO Propanal rCH 1.105   1.088 -0.017 2 8
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
BeH beryllium monohydride rBeH 1.343   1.326 -0.017 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.075 -0.017 2 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.497 -0.017 1 8
C3H4N2 1H-Pyrazole rCH 1.082   1.065 -0.017 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.012 -0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.080 -0.017 5 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.515 -0.016 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.074 -0.016 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.074 -0.016 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.079 -0.016 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.079 -0.016 2 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.075 -0.016 3 9
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.087 -0.015 1 6
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.490 -0.015 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.060 -0.015 2 6
C3H4N2 1H-Pyrazole rCH 1.080   1.065 -0.015 3 4
CH3ONO Methyl nitrite rCH 1.090   1.075 -0.015 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.072 -0.015 11 12
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.076 -0.015 2 5
C4H4N2 1,3-Diazine rCH 1.082   1.067 -0.015 2 8
HClO4 perchloric acid rOH 0.980   0.965 -0.015 3 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.061 -0.014 4 7
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.532 -0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.084 -0.014 3 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.059 -0.014 5 8
C4H4N2 Succinonitrile rCC 1.561   1.547 -0.014 1 2
CH3NC methyl isocyanide rCH 1.094   1.081 -0.013 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.087 -0.013 3 6
C6H12 Cyclohexane rCH 1.101   1.088 -0.013 1 7
CH3CCH propyne rCH 1.096   1.083 -0.013 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.075 -0.013 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.073 -0.013 3 7
CH3NO3 Methyl nitrate rCH 1.088   1.075 -0.013 5 6
CH2CHF Ethene, fluoro- rCH 1.082   1.069 -0.013 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.316 -0.013 1 7
C4H10O Ethoxy ethane rCH 1.100   1.088 -0.012 2 6
C4H6 Cyclobutene rCH 1.083   1.071 -0.012 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.087 -0.012 1 6
C2H5N Aziridine rCH 1.083   1.071 -0.012 3 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.087 -0.012 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.088 -0.012 3 8
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.084 -0.012 1 5
CH2CO Ketene rCH 1.083   1.070 -0.012 1 4
O2+ diatomic oxygen cation rOO 1.116   1.104 -0.012 1 2
HO2 Hydroperoxy radical rOH 0.971   0.959 -0.012 1 3
CH3CH2CHO Propanal rCH 1.096   1.084 -0.012 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.088 -0.012 1 11
CH3CHS Thioacetaldehyde rCH 1.098   1.087 -0.011 2 6
C4H6 Cyclobutene rCH 1.094   1.083 -0.011 3 7
ClCN chlorocyanogen rC#N 1.161   1.149 -0.011 2 3
CH3CHS Thioacetaldehyde rCH 1.089   1.078 -0.011 1 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.073 -0.011 2 6
C4H4N2 1,3-Diazine rC:N 1.350   1.339 -0.011 3 5
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.075 -0.011 2 7
C3H4 cyclopropene rCH 1.088   1.077 -0.011 1 6
OCSe Carbonyl selenide rC=O 1.159   1.148 -0.011 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.338 -0.011 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.079 -0.011 8 10
CH3OCHO methyl formate rCH 1.086   1.075 -0.011 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.079 -0.011 2 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.075 -0.011 3 8
D2 Deuterium diatomic rDD 0.742   0.731 -0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.080 -0.010 9 11
H2 Hydrogen diatomic rHH 0.741   0.731 -0.010 1 2
C4H8 cyclobutane rCH 1.093   1.083 -0.010 1 5
HD Deuterium hydride rDH 0.741   0.731 -0.010 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.085 -0.010 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.072 -0.010 2 5
CH2NN diazomethane rC=N 1.300   1.290 -0.010 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.070 -0.010 5 11
C6H5OH phenol rCH 1.082   1.072 -0.010 4 11
C3H6 Cyclopropane rCH 1.083   1.073 -0.010 1 4
C3H4 cyclopropene rCH 1.072   1.062 -0.010 2 4
C6H5OH phenol rCH 1.084   1.074 -0.010 2 9
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
C3H8 Propane rCH 1.096   1.086 -0.010 1 4
C2H5N Aziridine rCH 1.084   1.074 -0.010 3 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.080 -0.009 9 10
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.336 -0.009 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.083 -0.009 4 11
C2H2 Acetylene rCH 1.063   1.054 -0.009 1 3
C4H8 cyclobutane rCH 1.091   1.082 -0.009 1 6
CH3I methyl iodide rCH 1.084 ±0.003 1.075 -0.009 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.070 -0.009 3 9
HNCNH diiminomethane rC=N 1.224 ±0.001 1.215 -0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.083 -0.009 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.070 -0.008 3 9
SiHCl3 Trichlorosilane rSiH 1.464   1.456 -0.008 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.543 -0.008 9 12
C2H5F fluoroethane rCH 1.090 ±0.007 1.082 -0.008 2 7
C3H7SH 1-Propanethiol rCH 1.092   1.084 -0.008 5 7
C6H12 Cyclohexane rCH 1.093   1.086 -0.008 1 13
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.055 -0.008 4 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.078 -0.008 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.075 -0.007 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.072 -0.007 2 5
CH2NN diazomethane rCH 1.075   1.068 -0.007 1 4
C4H10O Ethoxy ethane rCH 1.090   1.083 -0.007 4 12
CH3CCH propyne rCH 1.060   1.053 -0.007 3 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.348 -0.007 3 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.078 -0.007 2 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.320 -0.007 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.466 -0.007 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.085 -0.007 1 2
C4H10O Ethoxy ethane rCH 1.092   1.086 -0.006 4 10
H2O Water rOH 0.958 ±0.000 0.951 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.080 -0.006 2 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.086 -0.006 3 9
C2H3 vinyl rCH 1.085   1.079 -0.006 2 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.085 -0.006 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.074 -0.006 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.086 -0.006 3 6
C3H6O Propylene oxide rCC 1.513   1.507 -0.006 2 6
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.080 -0.006 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.072 -0.005 2 5
C5H5N Pyridine rC:C 1.400   1.395 -0.005 2 5
C6H5OH phenol rC:C 1.398   1.393 -0.005 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.093 -0.005 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.508 -0.005 9 10
C5H9N Pentanenitrile rCC 1.478   1.473 -0.005 4 6
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.086 -0.005 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.074 -0.004 3 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.510 -0.004 3 9
BeS beryllium sulfide rBe=S 1.742   1.738 -0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.085 -0.004 4 10
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
CH4 Methane rCH 1.087 ±0.001 1.083 -0.004 1 2
C6H5OH phenol rCH 1.076   1.072 -0.004 3 10
CH3CH2O Ethoxy radical rCH 1.088   1.085 -0.003 2 7
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.472 -0.003 3 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.090 -0.002 1 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.077 -0.002 1 9
C3H7N Cyclopropylamine rCH 1.080   1.078 -0.002 1 2
HS+ sulfur monohydride cation rSH 1.374   1.372 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.085 -0.002 1 2
BN boron nitride rB=N 1.325   1.323 -0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.064 -0.002 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.083 -0.002 1 5
HOBr Hypobromous acid rOH 0.961   0.959 -0.002 1 2
C2H2 Acetylene rC#C 1.203   1.201 -0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.216 -0.001 2 5
CH3NHCH3 Dimethylamine rCH 1.084   1.083 -0.001 3 9
F2O Difluorine monoxide rFO 1.405   1.404 -0.001 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.085 -0.001 1 4
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C6H5OCH3 Anisole rCO 1.433   1.432 -0.001 7 8
O2 Oxygen diatomic rO=O 1.208   1.207 -0.000 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 -0.000 1 2
MgOH magnesium hydroxide rOH 0.940   0.940 -0.000 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.460 -0.000 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.337 0.000 1 2
MgOH magnesium hydroxide rMgO 1.767   1.767 0.000 1 2
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
CH Methylidyne rCH 1.120   1.120 0.001 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.516 0.001 4 5
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
DO Hydroxyl-d rDO 0.970   0.971 0.001 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.001 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.513 0.001 2 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.511 0.001 2 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.338 0.001 3 5
NH Imidogen rNH 1.036   1.038 0.001 1 2
C4H6O Cyclobutanone rCC 1.527   1.529 0.002 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.168 0.002 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.477 0.002 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.920 0.002 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.447 0.002 7 8
N2 Nitrogen diatomic rN#N 1.098   1.100 0.002 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.510 0.002 2 6
C3H4O Cyclopropanone rCC 1.575   1.578 0.003 3 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.222 0.003 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.190 0.003 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.521 0.003 3 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.532 0.003 7 10
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.429 0.003 1 2
P2H4 H2PPH2 rPH 1.417   1.420 0.003 1 3
CCl2O Phosgene rC=O 1.177   1.180 0.004 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.534 0.004 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.515 0.004 1 2
C7H16 heptane rCC 1.534   1.538 0.004 1 2
C4H10O Ethoxy ethane rCC 1.517   1.521 0.004 2 4
P2H4 H2PPH2 rPH 1.414   1.418 0.004 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.539 0.004 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.509 0.005 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.931 0.005 1 2
C5H5N Pyridine rC:C 1.390   1.395 0.005 3 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.437 0.005 4 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.535 0.005 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.529 0.005 1 3
H2Se Hydrogen selenide rSeH 1.460   1.466 0.006 1 2
C4H4N2 Succinonitrile rCC 1.465   1.471 0.006 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.542 0.006 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.363 0.006 1 2
C4H4N2 Pyridazine rCH 1.064   1.070 0.006 1 5
CH2NN diazomethane rN=N 1.139   1.145 0.006 2 3
LiOH lithium hydroxide rLiO 1.582   1.588 0.006 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.782 0.006 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.095 0.007 2 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.477 0.007 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.538 0.007 1 2
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
C4H6O Cyclobutanone rCC 1.556   1.563 0.007 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.572 0.007 3 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.440 0.008 8 10
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.522 0.008 1 4
CH3OCHO methyl formate rCO 1.334   1.342 0.008 2 3
C4H4N2 1,3-Diazine rC:N 1.328   1.336 0.008 2 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.700 0.008 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.484 0.008 5 6
CN- cyanide anion rC#N 1.177 ±0.004 1.185 0.008 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.617 0.008 1 2
N3 azide radical rNN 1.181   1.190 0.008 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.200 0.008 2 4
CH2CO Ketene rC=O 1.162   1.171 0.009 2 3
AlH aluminum monohydride rAlH 1.648   1.656 0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.532 0.009 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
BH Boron monohydride rBH 1.232   1.243 0.010 1 2
C2H Ethynyl radical rCH 1.047   1.057 0.010 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.316 0.011 2 4
MgH+ magnesium monohydride cation rMgH 1.652   1.663 0.011 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.451 0.011 1 2
As2 Arsenic diatomic rAs#As 2.103   2.114 0.011 1 2
OH- hydroxide anion rOH 0.964   0.976 0.012 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.482 0.012 1 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.563 0.012 3 6
C6H6 Fulvene rCC 1.470 ±0.004 1.483 0.013 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.542 0.014 1 3
C10H8 naphthalene rC:C 1.410   1.424 0.014 2 3
BO boron monoxide rB=O 1.205   1.218 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.429 0.014 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.429 0.014 3 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.429 0.015 1 2
C4H6 Cyclobutene rCC 1.517   1.532 0.015 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.532 0.016 10 13
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.946 0.016 2 3
CH3OCHO methyl formate rCO 1.437   1.454 0.017 1 2
PH phosphorus monohydride rPH 1.422   1.440 0.017 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.199 0.017 6 7
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.429 0.018 1 2
C3H6 Cyclopropane rCC 1.501   1.519 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.511 0.018 2 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.388 0.018 1 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.481 0.018 2 3
HS Mercapto radical rSH 1.341   1.359 0.018 1 2
DS Mercapto-d rSD 1.341   1.359 0.018 1 2
C3O2 Carbon suboxide rC=O 1.146   1.164 0.018 2 4
HCl+ hydrogen chloride cation rHCl 1.315   1.333 0.018 1 2
C5H8O Cyclopentanone rCC 1.504   1.523 0.019 2 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.161 0.019 1 3
C5H8 Spiropentane rCC 1.470   1.489 0.019 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.221 0.019 2 4
C6H5OH phenol rCO 1.364   1.384 0.020 1 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.312 0.020 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.696 0.020 1 2
B2H6 Diborane rBH 1.320   1.341 0.021 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.295 0.021 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.295 0.021 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.079 0.021 12 13
C5H10 2-Pentene, (Z)- rCC 1.490   1.511 0.021 8 14
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.372 0.022 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.438 0.022 1 5
C4H6 Methylenecyclopropane rCC 1.457   1.479 0.022 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.138 0.023 1 2
HNCO Isocyanic acid rC=O 1.164   1.187 0.023 3 4
MgH magnesium monohydride rMgH 1.730   1.754 0.024 1 2
C4H10O Ethoxy ethane rCO 1.411   1.435 0.024 1 2
CaO Calcium monoxide rOCa 1.822   1.846 0.024 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.446 0.024 5 14
CH3ONO Methyl nitrite rCO 1.437   1.462 0.025 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.395 0.025 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.206 0.026 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.342 0.026 1 3
H2CS Thioformaldehyde rC=S 1.611   1.637 0.026 1 2
C2 Carbon diatomic rC=C 1.243   1.270 0.028 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.435 0.028 2 3
CS carbon monosulfide rC#S 1.535   1.563 0.028 1 2
C2H Ethynyl radical rC#C 1.217   1.245 0.028 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.377 0.029 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.422 0.029 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.536 0.029 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.417 0.029 1 4
BF3 Borane, trifluoro- rBF 1.307   1.336 0.029 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.006 0.030 1 2
BeF Beryllium monofluoride rBeF 1.361   1.391 0.030 1 2
BS boron sulfide rBS 1.609   1.640 0.031 1 2
GeH germylidene rGeH 1.588   1.619 0.031 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.515 0.031 4 11
CFCl3 Trichloromonofluoromethane rCF 1.345   1.376 0.031 1 2
HS- mercapto anion rSH 1.343   1.375 0.031 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.542 0.033 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.908 0.033 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.415 0.033 1 4
CN Cyano radical rC#N 1.172   1.206 0.034 1 2
P2 Phosphorus diatomic rP#P 1.893   1.929 0.035 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.601 0.037 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.435 0.037 1 3
HOBr Hypobromous acid rBrO 1.834   1.872 0.038 2 3
NSe Nitrogen monoselenide rN=Se 1.652   1.691 0.039 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.297 0.039 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.647 0.040 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.983 0.041 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.394 0.041 5 10
HO2 Hydroperoxy radical rOO 1.331   1.374 0.043 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.012 0.045 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.971 0.047 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.973 0.048 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.757 0.048 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.202 0.048 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.474 0.050 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.813 0.050 1 3
CH3I methyl iodide rCI 2.136 ±0.002 2.186 0.051 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.513 0.051 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.135 0.054 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.415 0.054 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.829 0.054 1 2
IF Iodine monofluoride rFI 1.910   1.965 0.055 1 2
ClCN chlorocyanogen rCCl 1.629   1.684 0.055 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.833 0.056 1 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.795 0.059 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.864 0.060 8 9
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.819 0.060 1 2
NF nitrogen fluoride rNF 1.317   1.378 0.061 1 2
CF Fluoromethylidyne rCF 1.276   1.338 0.062 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.810 0.063 1 3
AlC Aluminum carbide rC=Al 1.955   2.018 0.063 1 2
CCl2O Phosgene rCCl 1.737   1.800 0.063 2 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.775 0.063 2 6
MgO magnesium oxide rMgO 1.749   1.813 0.064 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.729 0.064 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.998 0.064 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.718 0.064 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.994 0.064 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.142 0.065 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.840 0.066 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.877 0.067 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.234 0.068 1 2
BeCl beryllium monochloride rBeCl 1.797   1.865 0.068 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.622 0.068 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.866 0.068 1 4
CaH Calcium monohydride rCaH 2.003 ±0.000 2.071 0.069 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.336 0.069 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.791 0.070 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.790 0.070 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.874 0.070 5 8
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.834 0.072 1 3
Si2 Silicon diatomic rSiSi 2.246   2.320 0.074 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.654 0.077 1 5
CuH Copper monohydride rCuH 1.463   1.540 0.078 1 2
MgS magnesium sulfide rMgS 2.143   2.221 0.079 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.824 0.079 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.381 0.079 1 2
GeF Germanium monofluoride rFGe 1.745   1.825 0.079 1 2
PO- phosphorus monoxide anion rOP 1.540   1.621 0.081 1 2
HOCl hypochlorous acid rClO 1.691   1.773 0.082 1 3
As4 Arsenic tetramer rAsAs 2.435   2.518 0.083 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.697 0.085 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.350 0.086 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.108 0.087 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.877 0.087 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.678 0.088 1 2
SiH3F monofluorosilane rSiF 1.595   1.684 0.090 1 2
B2 Boron diatomic rBB 1.590   1.680 0.090 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.916 0.091 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.588 0.091 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.625 0.091 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.596 0.094 1 2
SiF silicon monofluoride rSiF 1.604   1.700 0.096 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.566 0.099 1 2
MgCl magnesium monochloride rMgCl 2.199   2.298 0.099 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.702 0.099 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.687 0.102 1 3
SF Monosulfur monofluoride rSF 1.599   1.702 0.103 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.273 0.103 1 2
SSO Disulfur monoxide rS=O 1.456   1.559 0.103 1 2
SiC silicon monocarbide rCSi 1.722   1.825 0.103 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.346 0.104 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.650 0.105 1 4
AlN Aluminum nitride rN#Al 1.786   1.892 0.105 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.607 0.107 1 2
PF phosphorus monofluoride rFP 1.593   1.700 0.107 1 2
CCl2 dichloromethylene rCCl 1.711   1.819 0.108 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.706 0.108 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.706 0.110 1 3
CP Carbon monophosphide rC#P 1.562   1.673 0.111 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.759 0.113 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.285 0.114 1 2
Br2 Bromine diatomic rBrBr 2.281   2.399 0.118 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.807 0.118 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.562 0.119 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.140 0.120 1 3
AlS Aluminum sulfide rAlS 2.029   2.149 0.120 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.840 0.121 1 2
CaCl calcium monochloride rClCa 2.437   2.557 0.121 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.834 0.121 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.836 0.122 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.661 0.122 1 5
HClO4 perchloric acid rOCl 1.641 ±0.002 1.764 0.123 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.537 0.124 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.595 0.126 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.161 0.128 1 4
S2 Sulfur diatomic rS=S 1.889   2.017 0.128 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.260 0.130 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.183 0.132 1 2
Li2 Lithium diatomic rLiLi 2.673   2.806 0.133 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.730 0.136 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.188 0.137 1 2
I2 Iodine diatomic rII 2.665   2.805 0.140 1 2
AlO Aluminum monoxide rAlO 1.618   1.758 0.140 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.812 0.146 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.468 0.147 1 2
Cu2 Copper dimer rCuCu 2.220   2.371 0.151 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.288 0.152 1 2
CCl carbon monochloride rCCl 1.649   1.811 0.162 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.328 0.164 1 2
SSO Disulfur monoxide rS=S 1.884   2.049 0.165 2 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.191 0.171 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.237 0.176 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.317 0.193 1 5
PO Phosphorus monoxide rP=O 1.476   1.670 0.194 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.185 0.197 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.091 0.199 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.258 0.200 1 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.213 0.201 1 2
PCl phosphorus chloride rPCl 2.018   2.238 0.220 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.653 0.222 1 2
PS phosphorus sulfide rP=S 1.900   2.246 0.346 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.394 0.354 1 3
SCl sulfur monochloride rSCl 1.975   2.694 0.719 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 2.238 0.834 1 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 2.498 1.084 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   2.511 1.111 2 3
493 molecules.