National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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 QCISD/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
CuO Copper Monoxide rCuO 1.724 ±0.000 1.625 -0.100 1 2
LiO lithium oxide rLiO 1.688   1.619 -0.069 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.516 -0.044 3 5
C4H6 Methylenecyclopropane rCC 1.457   1.414 -0.043 2 5
C6H6 Fulvene rCH 1.130 ±0.030 1.089 -0.041 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.208 -0.038 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.093 -0.033 3 7
CH3ONO Methyl nitrite rNO 1.398   1.366 -0.032 2 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.437 -0.030 1 2
C6H5OCH3 Anisole rCO 1.399   1.373 -0.026 1 7
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.495 -0.021 4 5
HeH+ Helium hydride cation rHHe 0.790   0.769 -0.021 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.092 -0.020 1 5
C7H16 heptane rCH 1.121 ±0.007 1.102 -0.019 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.098 -0.017 2 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.015 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.483 -0.014 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.582 -0.014 2 5
C4H8O2 Ethyl acetate rCH 1.105   1.092 -0.013 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.097 -0.012 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.281 -0.011 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.535 -0.011 1 2
C6H5OCH3 Anisole rCO 1.433   1.423 -0.010 7 8
C5H6 Propellane rCC 1.525 ±0.002 1.516 -0.009 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.971 -0.009 6 8
C10H8 Azulene rC:C 1.414   1.405 -0.009 7 9
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
LiOH lithium hydroxide rOH 0.969   0.960 -0.009 1 3
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.009 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.090 -0.009 1 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
C3H6O Propylene oxide rCC 1.513   1.505 -0.008 2 6
CH3ONO Methyl nitrite rCH 1.102   1.095 -0.007 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.391 -0.007 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.322 -0.007 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.426 -0.006 4 6
B2H6 Diborane rBH 1.320   1.314 -0.006 1 3
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.920 -0.006 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.539 -0.005 3 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.365 -0.005 1 2
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
C5H8 Cyclopentene rCC 1.518   1.514 -0.004 2 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.213 -0.004 2 5
C7H16 heptane rCC 1.534   1.530 -0.004 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.086 -0.004 1 4
CH2NH Methanimine rCH 1.103   1.100 -0.003 1 3
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.345 -0.003 1 2
C8H8 cubane rCH 1.097   1.094 -0.003 1 9
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
CH3COCl Acetyl Chloride rCC 1.506   1.503 -0.003 1 2
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.510 -0.002 2 5
HCCl Chloromethylene rCH 1.119 ±0.036 1.117 -0.002 1 3
F2O Difluorine monoxide rFO 1.405   1.403 -0.002 1 2
CH3CH2OH Ethanol rCH 1.098   1.096 -0.002 1 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.386 -0.002 1 4
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.090 -0.001 3 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.410 -0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.091 -0.001 2 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.564 -0.001 3 4
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.710 -0.001 1 5
C6H5OH phenol rC:C 1.398   1.397 -0.001 1 2
HNO3 Nitric acid rNO 1.406   1.405 -0.001 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.089 -0.001 1 3
CH2NN diazomethane rC=N 1.300   1.299 -0.001 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.349 -0.001 1 4
CH3OCHO methyl formate rCO 1.437   1.437 0.000 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 4
OCSe Carbonyl selenide rC=O 1.159   1.158 0.000 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.090 0.000 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.314 0.000 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 7
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
CH2CO Ketene rCH 1.083   1.083 0.000 1 4
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CH3NC methyl isocyanide rCH 1.094   1.094 0.000 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.091 0.000 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 0.000 2 6
C4H8O2 Ethyl acetate rCC 1.515   1.515 0.000 5 6
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
C10H8 Azulene rC:C 1.405 ±0.001 1.405 0.001 2 9
CH3ONO Methyl nitrite rCH 1.090   1.091 0.001 1 3
CH3CH2CHO Propanal rCH 1.096   1.097 0.001 1 5
C6H12 Cyclohexane rCH 1.101   1.102 0.001 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.098 0.001 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.083 0.001 1 2
CH3OCHO methyl formate rCH 1.101   1.102 0.001 3 8
C3H4N2 1H-Pyrazole rCH 1.083   1.084 0.001 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.089 0.001 2 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.030 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C10H8 Azulene rC:C 1.398   1.399 0.001 1 3
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
C4H6O Cyclobutanone rCC 1.556   1.557 0.001 3 5
C2H Ethynyl radical rC#C 1.217   1.218 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.516 0.002 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.082 0.002 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.792 0.002 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.097 0.002 2 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.331 0.002 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.096 0.003 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.097 0.003 4 10
C3H3NO Oxazole rCO 1.357 ±0.003 1.360 0.003 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.085 0.003 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.093 0.003 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.103 0.003 1 11
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.429 0.003 1 2
NO3 Nitrogen trioxide rNO 1.238   1.241 0.003 1 2
BeCl beryllium monochloride rBeCl 1.797   1.800 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.094 0.003 1 2
C4H6 Cyclobutene rCC 1.517   1.520 0.003 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
C3H8 Propane rCH 1.096   1.100 0.004 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.348 0.004 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.095 0.004 2 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.318 0.004 1 2
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.555 0.004 3 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.977 0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.696 0.004 1 2
C4H8 cyclobutane rCH 1.093   1.097 0.004 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.089 0.004 1 2
C4H6 Cyclobutene rCH 1.094   1.098 0.004 3 7
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
HClO4 perchloric acid rOH 0.980   0.984 0.004 3 6
NH2F monofluoroamine rNF 1.433   1.437 0.004 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.096 0.004 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.099 0.004 1 4
CH3ONO Methyl nitrite rCO 1.437   1.441 0.004 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.257 0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.533 0.005 1 3
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.104 0.005 2 6
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.530 0.005 1 3
C2H5N Aziridine rCH 1.083   1.088 0.005 3 5
NH3BF3 Amminetrifluoroboron rBN 1.673   1.678 0.005 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.375 0.005 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.700 0.005 1 3
CH3OCHO methyl formate rCH 1.086   1.091 0.005 1 5
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
C4H6 Cyclobutene rCH 1.083   1.089 0.006 1 5
OH Hydroxyl radical rOH 0.970   0.975 0.006 1 2
SiC silicon monocarbide rCSi 1.722   1.727 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.096 0.006 9 11
C2H5N Aziridine rCH 1.084   1.090 0.006 3 6
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
CH3CH2CHO Propanal rCC 1.523   1.529 0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.098 0.006 3 9
CH3COCl Acetyl Chloride rC=O 1.187   1.193 0.006 1 3
ClCN chlorocyanogen rC#N 1.161   1.167 0.006 2 3
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
C6H12 Cyclohexane rCH 1.093   1.099 0.006 1 13
C2H5F fluoroethane rCH 1.090 ±0.007 1.096 0.006 2 7
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
C3H7SH 1-Propanethiol rCH 1.090   1.096 0.006 8 10
C2H5F fluoroethane rCH 1.091 ±0.007 1.097 0.006 2 6
C6H5OH phenol rCH 1.082   1.088 0.006 4 11
C10H8 Azulene rCH 1.084   1.090 0.006 4 14
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
CH3OCHO methyl formate rCO 1.334   1.340 0.006 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.720 0.007 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.096 0.007 9 10
C6H6 Fulvene rCH 1.080 ±0.005 1.087 0.007 5 11
C3H3NO Oxazole rCH 1.073 ±0.001 1.080 0.007 5 8
C3H7SH 1-Propanethiol rCH 1.092   1.099 0.007 5 7
P2H4 Diphosphine rPH 1.417   1.424 0.007 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 2 6
C6H6 Fulvene rCC 1.476 ±0.008 1.483 0.007 5 6
C10H8 Azulene rCH 1.080   1.086 0.007 9 17
MgF Magnesium monofluoride rMgF 1.750   1.757 0.007 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
C6H5OH phenol rCH 1.084   1.091 0.007 2 9
C3H3NO Oxazole rCH 1.075 ±0.001 1.082 0.007 4 7
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.093 0.007 2 7
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.008 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
CH3CHO Acetaldehyde rCH 1.086   1.094 0.008 2 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.179 0.008 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.775 0.008 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.086 0.008 3 9
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.008 4 5
C2H3Cl Ethene, chloro- rCH 1.079   1.087 0.008 2 5
P2H4 Diphosphine rPH 1.414   1.422 0.008 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.483 0.008 1 2
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
CP Carbon monophosphide rC#P 1.562   1.571 0.009 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.089 0.009 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
CN Cyano radical rC#N 1.172   1.181 0.009 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.729 0.009 1 2
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
SiS silicon monosulfide rSiS 1.929 ±0.000 1.939 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.094 0.009 2 4
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
C6H6 Fulvene rCC 1.470 ±0.004 1.480 0.010 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.952 0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.620 0.010 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.087 0.010 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.355 0.010 2 3
C4H6O Cyclobutanone rCC 1.527   1.537 0.010 2 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.088 0.010 3 8
NS+ nitrogen sulfide cation rNS 1.440   1.450 0.010 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.097 0.010 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.664 0.010 1 2
FO Oxygen monofluoride rFO 1.354   1.364 0.010 1 2
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
SSO Disulfur monoxide rS=S 1.884   1.894 0.010 2 3
CCl2O Phosgene rC=O 1.177   1.187 0.010 1 2
C2H2 Acetylene rC#C 1.203   1.213 0.010 1 2
BN boron nitride rB=N 1.325   1.335 0.010 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.326 0.010 1 3
SiN Silicon nitride rSiN 1.575   1.585 0.010 1 2
C10H8 Azulene rCH 1.081   1.092 0.010 1 11
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
C10H8 Azulene rCH 1.083   1.093 0.010 5 15
As4 Arsenic tetramer rAsAs 2.435   2.445 0.010 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.011 1 2
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.815 0.011 8 9
BH Boron monohydride rBH 1.232   1.243 0.011 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.141 0.011 1 2
N3 azide radical rNN 1.181   1.192 0.011 1 2
AlC Aluminum carbide rC=Al 1.955   1.966 0.011 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.285 0.011 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.096 0.011 1 5
B2 Boron diatomic rBB 1.590   1.601 0.011 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.475 0.011 1 2
CF Fluoromethylidyne rCF 1.276   1.287 0.011 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.362 0.011 1 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.338 0.011 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.658 0.011 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.454 0.011 1 2
CH Methylidyne rCH 1.120   1.131 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.785 0.011 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
C6H5OH phenol rCO 1.364   1.375 0.011 1 7
CH3CH2O Ethoxy radical rCH 1.086   1.098 0.012 1 4
H2O Water rOH 0.958 ±0.000 0.969 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.012 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.214 0.012 2 4
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.215 0.012 2 4
CH3NHCH3 Dimethylamine rCH 1.084   1.097 0.013 3 9
SiH+ silicon monohydride cation rSiH 1.504   1.517 0.013 1 2
NH Imidogen rNH 1.036   1.049 0.013 1 2
BS boron sulfide rBS 1.609   1.622 0.013 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.476 0.013 2 3
HO2 Hydroperoxy radical rOH 0.971   0.983 0.013 1 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.185 0.013 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.013 1 2
C6H5OH phenol rCH 1.076   1.089 0.013 3 10
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
SSO Disulfur monoxide rS=O 1.456   1.469 0.013 1 2
HOBr Hypobromous acid rOH 0.961   0.974 0.013 1 2
HS Mercapto radical rSH 1.341   1.354 0.013 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.013 1 2
SiH3F monofluorosilane rSiH 1.476   1.489 0.013 1 3
DS Mercapto-d rSD 1.341   1.354 0.014 1 2
F2 Fluorine diatomic rFF 1.412   1.426 0.014 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.474 0.014 1 2
O2 Oxygen diatomic rO=O 1.208   1.221 0.014 1 2
BO boron monoxide rB=O 1.205   1.218 0.014 1 2
DO Hydroxyl-d rDO 0.970   0.984 0.014 1 2
BeH beryllium monohydride rBeH 1.343   1.357 0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.343 0.014 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
C10H8 Azulene rC:C 1.484   1.499 0.015 7 8
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.197 0.015 6 7
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.195 0.015 1 3
HNCO Isocyanic acid rC=O 1.164   1.179 0.015 3 4
PS phosphorus sulfide rP=S 1.900   1.915 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.015 1 2
NH2CONH2 Urea rNH 0.998   1.013 0.015 4 8
BeS beryllium sulfide rBe=S 1.742   1.757 0.015 1 2
CH2NN diazomethane rN=N 1.139   1.154 0.015 2 3
PH phosphorus monohydride rPH 1.422   1.438 0.016 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.692 0.016 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.016 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.409 0.016 1 2
CH2CO Ketene rC=O 1.162   1.178 0.016 2 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.948 0.016 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.725 0.016 1 3
C10H8 Azulene rC:C 1.377   1.394 0.016 5 7
As2 Arsenic diatomic rAs#As 2.103   2.119 0.017 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.892 0.017 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.821 0.017 5 8
Si2 Silicon diatomic rSiSi 2.246   2.263 0.017 1 2
CCl2O Phosgene rCCl 1.737   1.753 0.017 2 3
C3H7N Cyclopropylamine rCH 1.080   1.097 0.017 1 2
N2 Nitrogen diatomic rN#N 1.098   1.115 0.017 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.815 0.017 1 4
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.934 0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.032 0.017 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.017 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.526 0.017 2 3
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.828 0.018 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.765 0.018 1 3
SiH2F2 difluorosilane rSiH 1.462   1.479 0.018 1 4
P2 Phosphorus diatomic rP#P 1.893   1.911 0.018 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.934 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.754 0.018 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.952 0.018 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.520 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.106 0.018 2 7
HCCl Chloromethylene rCCl 1.696 ±0.003 1.714 0.018 1 2
LiOH lithium hydroxide rLiO 1.582   1.600 0.018 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.780 0.018 1 3
HS- mercapto anion rSH 1.343   1.362 0.018 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.285 0.018 1 2
O2+ diatomic oxygen cation rOO 1.116   1.135 0.018 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.793 0.019 1 2
ClCN chlorocyanogen rCCl 1.629   1.648 0.019 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.549 0.019 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.874 0.019 1 2
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.844 0.019 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.078 0.020 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.648 0.020 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.088 0.021 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.175 0.021 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.757 0.021 1 2
AlS Aluminum sulfide rAlS 2.029   2.050 0.021 1 2
CCl2 dichloromethylene rCCl 1.711   1.732 0.021 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.163 0.021 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.484 0.022 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.117 0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.489 0.022 1 2
OH- hydroxide anion rOH 0.964   0.986 0.022 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.034 0.022 1 2
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
C2H Ethynyl radical rCH 1.047   1.069 0.023 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.405 0.023 1 4
HO2 Hydroperoxy radical rOO 1.331   1.353 0.023 1 2
MgCl magnesium monochloride rMgCl 2.199   2.222 0.023 1 2
AlH aluminum monohydride rAlH 1.648   1.671 0.023 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.036 0.023 1 2
MgOH magnesium hydroxide rOH 0.940   0.963 0.023 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.498 0.023 1 2
NF nitrogen fluoride rNF 1.317   1.340 0.023 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.043 0.023 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.948 0.023 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.663 0.024 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.497 0.024 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.190 0.024 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.620 0.024 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.148 0.024 1 5
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.377 0.024 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.044 0.024 1 2
SiF silicon monofluoride rSiF 1.604   1.629 0.025 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.723 0.025 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.580 0.026 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.080 0.026 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.474 0.026 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.026 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.802 0.026 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
S2 Sulfur diatomic rS=S 1.889   1.916 0.027 1 2
C5H8O Cyclopentanone rCC 1.504   1.531 0.027 2 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.951 0.027 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.634 0.027 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.684 0.028 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.562 0.028 1 2
C3O2 Carbon suboxide rC=O 1.146   1.174 0.028 2 4
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.680 0.028 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.734 0.028 1 2
C3H4O Cyclopropanone rCC 1.575   1.604 0.029 3 4
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
HOBr Hypobromous acid rBrO 1.834   1.864 0.030 2 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.961 0.031 2 3
CCl carbon monochloride rCCl 1.649   1.680 0.031 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.289 0.031 1 2
PF2 Phosphorus difluoride rPF 1.579   1.610 0.031 1 2
PCl phosphorus chloride rPCl 2.018   2.049 0.031 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.565 0.031 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.444 0.032 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.791 0.032 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
PF phosphorus monofluoride rFP 1.593   1.625 0.032 1 2
AlN Aluminum nitride rN#Al 1.786   1.819 0.033 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.618 0.033 1 3
SO Sulfur monoxide rS=O 1.481   1.514 0.033 1 2
PO- phosphorus monoxide anion rOP 1.540   1.574 0.034 1 2
MgS magnesium sulfide rMgS 2.143   2.176 0.034 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.925 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.448 0.034 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.395 0.034 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.198 0.034 1 2
H2Se Hydrogen selenide rSeH 1.460   1.495 0.035 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.449 0.035 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.532 0.035 1 2
AlO Aluminum monoxide rAlO 1.618   1.653 0.035 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.632 0.036 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.677 0.036 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.468 0.037 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.460 0.039 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.770 0.039 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.550 0.039 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.554 0.039 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
BeO beryllium oxide rBe=O 1.331   1.371 0.040 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.786 0.041 1 2
SCl sulfur monochloride rSCl 1.975   2.016 0.041 1 2
MgH magnesium monohydride rMgH 1.730   1.771 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.029 0.041 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.755 0.041 1 3
GeH germylidene rGeH 1.588   1.630 0.042 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.654 0.042 1 3
MgOH magnesium hydroxide rMgO 1.767   1.809 0.042 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.543 0.043 1 2
GeF Germanium monofluoride rFGe 1.745   1.788 0.043 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.732 0.043 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.582 0.043 1 5
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.068 0.047 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.651 0.048 1 3
KBr Potassium Bromide rKBr 2.821 ±0.000 2.870 0.049 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.661 0.050 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.702 0.050 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.938 0.051 1 2
GeO Germanium monoxide rOGe 1.625   1.676 0.051 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.317 0.052 1 2
MgO magnesium oxide rMgO 1.749   1.801 0.052 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.718 0.052 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.649 0.054 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.458 0.054 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.190 0.054 1 2
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
BrO Bromine monoxide rOBr 1.718   1.781 0.063 1 2
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
SF Monosulfur monofluoride rSF 1.599   1.666 0.066 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.515 0.067 5 6
KCl Potassium Chloride rKCl 2.667 ±0.000 2.743 0.077 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.044 0.077 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.163 0.082 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.075 0.099 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.347 0.104 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.415 0.113 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.712 0.119 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.183 0.132 1 2
CaCl calcium monochloride rClCa 2.437   2.569 0.132 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.152 0.150 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.810 0.155 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.271 0.231 1 3
C4H10O Methyl propyl ether rCH 1.099   1.416 0.317 1 2
502 molecules.