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 HSEh1PBE/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
Cu2 Copper diatomic rCuCu 2.220   1.883 -0.337 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.228 -0.282 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.526 -0.278 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.528 -0.276 8 9
HClO4 perchloric acid rOCl 1.641 ±0.002 1.483 -0.158 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.595 -0.150 1 2
CuH Copper monohydride rCuH 1.463   1.368 -0.094 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.355 -0.077 8 10
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.703 -0.072 1 2
AlN Aluminum nitride rN#Al 1.786   1.720 -0.067 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.413 -0.059 6 8
B2 Boron diatomic rBB 1.590   1.532 -0.058 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.458 -0.056 1 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.872 -0.054 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.196 -0.050 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.459 -0.046 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.506 -0.045 9 12
ScH Scandium monohydride rScH 1.775 ±0.000 1.730 -0.045 1 2
LiOH lithium hydroxide rLiO 1.582   1.537 -0.045 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
C3H4N2 1H-Pyrazole rCH 1.083   1.039 -0.044 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.039 -0.043 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.039 -0.041 3 4
C5H10 2-Pentene, (E)- rCC 1.576   1.535 -0.041 11 15
LiF lithium fluoride rLiF 1.564 ±0.000 1.524 -0.040 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.038 -0.039 1 2
C5H9N Pentanenitrile rCC 1.478   1.439 -0.039 4 6
SiC silicon monocarbide rCSi 1.722   1.686 -0.036 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.524 -0.036 3 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.051 -0.036 11 12
Si2 Silicon diatomic rSiSi 2.246   2.214 -0.032 1 2
GeF Germanium monofluoride rFGe 1.745   1.713 -0.032 1 2
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.030 -0.028 12 13
C6H5OCH3 Anisole rCO 1.399   1.371 -0.028 1 7
C5H10 2-Pentene, (Z)- rCC 1.490   1.462 -0.028 8 14
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.504 -0.027 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.712 -0.024 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.088 -0.024 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.537 -0.024 1 5
P2+ phosphorus diatomic cation rPP 1.986   1.964 -0.022 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.487 -0.021 2 6
C7H16 heptane rCH 1.121 ±0.007 1.100 -0.021 1 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.515 -0.021 1 5
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.712 -0.019 1 2
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.487 -0.019 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.351 -0.017 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
C4H4N2 Succinonitrile rCC 1.561   1.545 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.096 -0.015 3 4
C2H2O2 Ethanedial rCC 1.526   1.511 -0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.529 -0.015 3 4
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.038 -0.013 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
LiO lithium oxide rLiO 1.688   1.676 -0.012 1 2
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.082 -0.010 1 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.304 -0.010 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.340 -0.010 3 5
C2H3Cl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.339 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
C4H4N2 Succinonitrile rCC 1.465   1.457 -0.008 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.321 -0.008 1 2
B2H6 Diborane rBH 1.200   1.192 -0.008 1 5
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH3OCHO methyl formate rCH 1.101   1.094 -0.007 3 8
C10H8 Azulene rC:C 1.414   1.407 -0.007 7 9
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 1 7
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
C5H5N Pyridine rC:C 1.400   1.394 -0.006 2 5
BH+ boron monohydride cation rBH 1.215   1.209 -0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.077 -0.005 2 8
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.005 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.090 -0.005 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.524 -0.005 7 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.086 -0.004 9 11
C10H8 Azulene rC:C 1.398   1.394 -0.004 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.471 -0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.088 -0.004 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.086 -0.003 9 10
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.528 -0.003 3 4
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.003 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.511 -0.003 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.509 -0.003 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CH3NO nitrosomethane rCH 1.094   1.091 -0.003 1 4
MgF Magnesium monofluoride rMgF 1.750   1.748 -0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.207 -0.002 1 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 2 6
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
C6H12 Cyclohexane rCH 1.101   1.100 -0.001 1 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
MgO magnesium oxide rMgO 1.749   1.748 -0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.094 -0.001 2 6
C3H6O Propylene oxide rCC 1.513   1.512 -0.001 2 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.072 -0.001 5 8
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.094 -0.001 4 9
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.710 -0.001 1 5
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.337 0.000 1 2
C4H6 Cyclobutene rCH 1.094   1.094 0.000 3 7
CH3NC methyl isocyanide rCH 1.094   1.094 0.000 1 4
C2H5N Aziridine rCH 1.083   1.083 0.000 3 5
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
C3H4O Cyclopropanone rCC 1.575   1.575 0.000 3 4
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.000 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.666 0.001 1 2
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
C10H8 Azulene rCH 1.080   1.080 0.001 9 17
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.471 0.001 1 5
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
CH3COCH2CH3 2-Butanone rCH 1.091   1.092 0.001 1 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.427 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
C4H4N2 1,3-Diazine rCH 1.079   1.080 0.001 3 9
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.098 0.001 5 6
CH3COCH2CH3 2-Butanone rCH 1.093   1.094 0.001 4 10
C2H2 Acetylene rC#C 1.203   1.204 0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.097 0.001 1 7
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.094 0.001 4 8
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
C7H16 heptane rCC 1.534   1.535 0.001 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
C10H8 Azulene rC:C 1.405 ±0.001 1.406 0.002 2 9
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C3H8 Propane rCH 1.096   1.098 0.002 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
NH3BF3 Amminetrifluoroboron rBN 1.673   1.675 0.002 1 2
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.517 0.002 5 6
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.103 0.003 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.090 0.003 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.340 0.003 3 5
C10H8 Azulene rCH 1.084   1.087 0.003 4 14
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
C3H4O Methylketene rCH 1.083   1.086 0.003 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.500 0.003 1 2
CH3NO nitrosomethane rCH 1.092   1.095 0.003 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C5H10 2-Pentene, (E)- rCC 1.484   1.487 0.003 4 11
CH3CH2Cl Ethyl chloride rCH 1.086   1.089 0.003 2 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.478 0.003 3 4
ClCN chlorocyanogen rC#N 1.161   1.164 0.003 2 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
CH2NN diazomethane rCH 1.075   1.079 0.004 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.484 0.004 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.272 0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
LiOH lithium hydroxide rOH 0.969   0.973 0.004 1 3
C6H12 Cyclohexane rCH 1.093   1.098 0.004 1 13
C6H5OCH3 Anisole rCO 1.433   1.437 0.004 7 8
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.467 0.004 2 3
C2H3Cl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
C4H10O Ethoxy ethane rCC 1.517   1.522 0.005 2 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
CH3CH2CH2CH3 Butane rCC 1.531   1.536 0.005 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
CH3COCl Acetyl Chloride rC=O 1.187   1.192 0.005 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
C2H5I Ethyl iodide rHC 1.093   1.098 0.005 2 6
GeO Germanium monoxide rOGe 1.625   1.630 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.098 0.006 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
D2 Deuterium diatomic rDD 0.742   0.747 0.006 1 2
H2 Hydrogen diatomic rHH 0.741   0.747 0.006 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.356 0.006 1 4
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
HD Deuterium hydride rDH 0.741   0.747 0.006 1 2
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.542 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.094 0.006 4 6
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.062 0.006 6 7
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.351 0.006 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.167 0.006 2 3
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C10H8 Azulene rCH 1.083   1.089 0.007 5 15
C5H5N Pyridine rC:C 1.390   1.397 0.007 3 5
CH3COCH2CH3 2-Butanone rCH 1.093   1.100 0.007 3 12
C10H8 Azulene rCH 1.081   1.088 0.007 1 11
C6H6 Fulvene rCC 1.476 ±0.008 1.483 0.007 5 6
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.036 0.007 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.007 1 3
CH3COCH2CH3 2-Butanone rCC 1.512   1.519 0.007 2 3
CN Cyano radical rC#N 1.172   1.179 0.007 1 2
CCl2O Phosgene rC=O 1.177   1.184 0.008 1 2
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
HeH+ Helium hydride cation rHHe 0.790   0.798 0.008 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.094 0.008 3 5
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
C10H8 Azulene rC:C 1.377   1.386 0.009 5 7
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.539 0.009 1 3
CH3CH2O Ethoxy radical rCH 1.086   1.095 0.009 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.094 0.009 1 5
N3 azide radical rNN 1.181   1.191 0.009 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.527 0.009 3 7
CH3NHCH3 Dimethylamine rCH 1.098   1.108 0.010 3 5
CHONH2 formamide rNH 1.001   1.011 0.010 3 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.534 0.010 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.339 0.010 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.481 0.011 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.090 0.011 1 9
HCCl Chloromethylene rCH 1.119 ±0.036 1.130 0.011 1 3
C3H4O Methylketene rCH 1.083   1.094 0.011 3 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
C4H6O Cyclobutanone rCC 1.556   1.568 0.012 3 5
N2 Nitrogen diatomic rN#N 1.098   1.111 0.013 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.518 0.013 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
OCSe Carbonyl selenide rC=O 1.159   1.173 0.014 1 2
NO+ nitric oxide cation rN=O 1.066   1.080 0.015 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.181 0.015 2 3
SiHCl3 Trichlorosilane rSiH 1.464   1.479 0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.543 0.015 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.343 0.015 2 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.769 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
LiCl- lithium chloride anion rLiCl 2.180   2.196 0.016 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.581 0.016 3 4
CH3CH2O Ethoxy radical rCH 1.088   1.104 0.016 2 7
SiH3Cl chlorosilane rSiH 1.475   1.491 0.016 1 3
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.871 0.017 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.526 0.017 2 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.344 0.018 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.713 0.018 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.475 0.018 2 5
C4H6 Cyclobutene rCC 1.517   1.535 0.018 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.339 0.018 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.134 0.018 1 2
BeF Beryllium monofluoride rBeF 1.361   1.379 0.018 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.499 0.019 1 2
C4H4N2 Pyridazine rCH 1.064   1.083 0.019 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.372 0.019 5 10
SiH3F monofluorosilane rSiH 1.476   1.496 0.019 1 3
C6H5OH phenol rCO 1.364   1.384 0.020 1 7
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
C10H8 Azulene rC:C 1.484   1.504 0.020 7 8
C4H8O2 Ethyl acetate rC=O 1.203   1.223 0.020 2 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.418 0.020 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
C5H6 Propellane rCC 1.525 ±0.002 1.546 0.021 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.713 0.021 1 2
CH2CO Ketene rC=O 1.162   1.183 0.021 2 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.087 0.021 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.214 0.022 2 4
C4H6O Cyclobutanone rCC 1.527   1.549 0.022 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.482 0.022 1 2
BH Boron monohydride rBH 1.232   1.255 0.023 1 2
HS+ sulfur monohydride cation rSH 1.374   1.397 0.023 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.496 0.023 1 3
BN boron nitride rB=N 1.325   1.348 0.023 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.490 0.023 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.558 0.023 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.152 0.023 1 2
BeH beryllium monohydride rBeH 1.343   1.366 0.024 1 2
SiH2F2 difluorosilane rSiH 1.462   1.485 0.024 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.575 0.024 3 6
HSe Selenium monohydride rSeH 1.475 ±0.010 1.499 0.024 1 2
NH+ imidogen cation rNH 1.070 ±0.001 1.094 0.024 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.241 0.024 2 5
CrH Chromium hydride rHCr 1.655 ±0.001 1.680 0.025 1 2
PH+ phosphorus monohydride cation rPH 1.435   1.460 0.025 1 2
CH Methylidyne rCH 1.120   1.145 0.025 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.750 0.025 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.734 0.025 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.384 0.026 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.342 0.026 1 3
BeS beryllium sulfide rBe=S 1.742   1.768 0.027 1 2
BeO beryllium oxide rBe=O 1.331   1.358 0.027 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.421 0.028 1 2
HNCO Isocyanic acid rC=O 1.164   1.191 0.028 3 4
C3H3NO Oxazole rCO 1.370 ±0.002 1.398 0.028 1 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.544 0.028 10 13
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.683 0.029 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.444 0.029 3 4
F2 Fluorine diatomic rFF 1.412   1.441 0.029 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.374 0.029 2 3
P2H4 Diphosphine rPH 1.417   1.446 0.029 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.294 0.029 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.916 0.029 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.544 0.029 1 3
P2H4 Diphosphine rPH 1.414   1.444 0.030 1 4
CH3OCHO methyl formate rCO 1.334   1.364 0.030 2 3
HOCl hypochlorous acid rOH 0.973 ±0.002 1.003 0.030 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.555 0.030 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.544 0.030 3 9
CH3ONO Methyl nitrite rCO 1.437   1.467 0.030 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.374 0.030 2 3
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.687 0.031 1 2
BF3 Borane, trifluoro- rBF 1.307   1.338 0.031 1 2
BO boron monoxide rB=O 1.205   1.235 0.031 1 2
BS boron sulfide rBS 1.609   1.640 0.031 1 2
C5H8O Cyclopentanone rCC 1.504   1.536 0.032 2 3
HO2 Hydroperoxy radical rOH 0.971   1.003 0.032 1 3
NH Imidogen rNH 1.036   1.069 0.033 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.444 0.033 1 2
H2O Water rOH 0.958 ±0.000 0.991 0.033 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.000 0.033 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.544 0.033 1 2
H2Se Hydrogen selenide rSeH 1.460   1.493 0.033 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.808 0.034 1 3
ICN Cyanogen iodide rCI 1.992 ±0.000 2.026 0.034 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.362 0.034 1 3
CH3OCHO methyl formate rCO 1.437   1.471 0.034 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.188 0.034 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.386 0.035 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.978 0.036 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.397 0.036 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.590 0.037 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.311 0.037 1 2
GeH germylidene rGeH 1.588   1.625 0.037 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.451 0.037 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.312 0.037 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.179 0.037 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.486 0.037 1 2
HS Mercapto radical rSH 1.341   1.378 0.037 1 2
DS Mercapto-d rSD 1.341   1.378 0.037 1 2
C3O2 Carbon suboxide rC=O 1.146   1.184 0.038 2 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.454 0.038 1 5
C4H10O Ethoxy ethane rCO 1.411   1.449 0.038 1 2
CP Carbon monophosphide rC#P 1.562   1.600 0.038 1 2
NF nitrogen fluoride rNF 1.317   1.355 0.038 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.914 0.039 1 2
HOBr Hypobromous acid rOH 0.961   1.000 0.039 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.331 0.039 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.354 0.040 1 2
PH phosphorus monohydride rPH 1.422   1.462 0.040 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.545 0.040 1 2
H2CS Thioformaldehyde rC=S 1.611   1.651 0.041 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.463 0.041 5 14
MgH+ magnesium monohydride cation rMgH 1.652   1.693 0.041 1 2
DO Hydroxyl-d rDO 0.970   1.012 0.042 1 2
OH Hydroxyl radical rOH 0.970   1.012 0.042 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.224 0.042 6 7
LiH Lithium Hydride rLiH 1.595 ±0.000 1.638 0.043 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.223 0.043 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.245 0.043 2 4
HS- mercapto anion rSH 1.343   1.386 0.043 1 2
NH2F monofluoroamine rNF 1.433   1.476 0.043 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
MgH magnesium monohydride rMgH 1.730   1.773 0.044 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.551 0.044 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.559 0.044 4 5
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.974 0.044 2 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.968 0.044 1 3
SbH3 Stibine rSbH 1.700 ±0.000 1.745 0.045 1 2
AlH+ aluminum monohydride cation rAlH 1.602   1.647 0.045 1 2
SiH Silylidyne rSiH 1.520   1.565 0.045 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.721 0.045 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.963 0.045 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.970 0.045 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.963 0.046 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.698 0.047 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.550 0.048 1 2
CF Fluoromethylidyne rCF 1.276   1.324 0.048 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.705 0.049 1 2
SiN Silicon nitride rSiN 1.575   1.626 0.051 1 2
BeCl beryllium monochloride rBeCl 1.797   1.849 0.052 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.473 0.052 1 2
AlO Aluminum monoxide rAlO 1.618   1.670 0.052 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.986 0.052 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.606 0.052 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.223 0.053 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.068 0.053 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.661 0.054 1 2
CS carbon monosulfide rC#S 1.535   1.589 0.054 1 2
AlH aluminum monohydride rAlH 1.648   1.702 0.054 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.701 0.054 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.632 0.055 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.652 0.056 2 5
PN Phosphorus mononitride rP#N 1.491   1.548 0.057 1 2
PF phosphorus monofluoride rFP 1.593   1.650 0.057 1 2
F2O Difluorine monoxide rFO 1.405   1.463 0.058 1 2
SiF silicon monofluoride rSiF 1.604   1.663 0.059 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.869 0.059 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.649 0.059 1 2
ClCN chlorocyanogen rCCl 1.629   1.689 0.060 1 2
HOBr Hypobromous acid rBrO 1.834   1.895 0.061 2 3
CI4 tetraiodomethane rCI 2.157 ±0.010 2.219 0.062 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.701 0.062 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.415 0.062 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.714 0.062 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.572 0.063 1 2
SiH3F monofluorosilane rSiF 1.595   1.657 0.063 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.775 0.063 2 6
NS+ nitrogen sulfide cation rNS 1.440   1.503 0.063 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.451 0.064 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.753 0.064 1 2
HNO3 Nitric acid rNO 1.406   1.470 0.064 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.824 0.065 1 2
MgS magnesium sulfide rMgS 2.143   2.210 0.067 1 2
FO Oxygen monofluoride rFO 1.354   1.421 0.067 1 2
O2+ diatomic oxygen cation rOO 1.116   1.184 0.068 1 2
CH3ONO Methyl nitrite rNO 1.398   1.467 0.069 2 6
C4H8O2 Ethyl acetate rCO 1.448   1.517 0.069 5 6
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.342 0.070 1 2
NaLi lithium sodium rLiNa 2.889   2.960 0.071 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.462 0.071 1 2
P2 Phosphorus diatomic rP#P 1.893   1.965 0.071 1 2
C2 Carbon diatomic rC=C 1.243   1.314 0.072 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.792 0.072 2 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.094 0.073 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.067 0.073 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.475 0.073 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.720 0.074 1 2
IF Iodine monofluoride rFI 1.910   1.985 0.076 1 2
AlC Aluminum carbide rC=Al 1.955   2.031 0.076 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.611 0.077 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.335 0.077 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.797 0.078 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.090 0.078 1 2
PF2 Phosphorus difluoride rPF 1.579   1.660 0.080 1 2
TeO Tellurium monoxide rO=Te 1.825   1.905 0.080 1 2
HO2 Hydroperoxy radical rOO 1.331   1.412 0.081 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.845 0.082 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.058 0.082 1 2
O2 Oxygen diatomic rO=O 1.208   1.290 0.082 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.325 0.083 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.851 0.084 1 4
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.546 0.084 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.697 0.085 1 3
Li2 Lithium diatomic rLiLi 2.673   2.758 0.085 1 2
AlS Aluminum sulfide rAlS 2.029   2.116 0.087 1 2
OH- hydroxide anion rOH 0.964   1.051 0.087 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.684 0.088 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.018 0.089 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.867 0.090 1 4
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.494 0.090 1 4
BrF3 Bromine trifluoride rFBr 1.721   1.812 0.091 1 2
SF Monosulfur monofluoride rSF 1.599   1.692 0.093 1 2
PO Phosphorus monoxide rP=O 1.476   1.570 0.094 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.886 0.096 1 3
MgCl magnesium monochloride rMgCl 2.199   2.296 0.097 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.631 0.101 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.599 0.102 1 2
CCl2O Phosgene rCCl 1.737   1.839 0.103 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.604 0.104 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.268 0.105 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.736 0.108 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.577 0.111 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.406 0.111 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.536 0.112 1 2
BrO Bromine monoxide rOBr 1.718   1.831 0.113 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.048 0.113 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.699 0.113 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.628 0.115 9 10
PCl phosphorus chloride rPCl 2.018   2.133 0.115 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.813 0.116 1 3
PO- phosphorus monoxide anion rOP 1.540   1.656 0.116 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.083 0.116 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.549 0.117 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
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.834 0.121 1 4
PS phosphorus sulfide rP=S 1.900   2.022 0.122 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.668 0.123 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.663 0.124 1 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.159 0.126 1 4
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.104 0.130 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.181 0.131 1 2
SO Sulfur monoxide rS=O 1.481   1.612 0.131 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.545 0.132 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.299 0.133 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.672 0.135 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.897 0.135 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.265 0.135 1 2
SSO Disulfur monoxide rS=O 1.456   1.595 0.139 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.235 0.140 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.179 0.143 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.225 0.145 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.944 0.146 1 4
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.971 0.146 1 2
As4 Arsenic tetramer rAsAs 2.435   2.582 0.147 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.015 0.147 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.896 0.149 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.749 0.153 1 2
CCl2 dichloromethylene rCCl 1.711   1.865 0.153 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.585 0.154 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.765 0.155 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.219 0.157 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.855 0.159 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.227 0.160 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.318 0.161 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.469 0.167 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.173 0.170 1 2
CCl carbon monochloride rCCl 1.649   1.821 0.172 1 2
S2 Sulfur diatomic rS=S 1.889   2.062 0.173 1 2
Br2 Bromine diatomic rBrBr 2.281   2.455 0.174 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.504 0.183 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.309 0.185 1 5
IBr Iodine monobromide rBrI 2.469 ±0.000 2.655 0.186 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.209 0.189 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.792 0.189 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.331 0.195 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.258 0.204 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.810 0.212 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.232 0.219 1 2
NO3 Nitrogen trioxide rNO 1.238   1.457 0.219 1 2
SSO Disulfur monoxide rS=S 1.884   2.104 0.219 2 3
CFCl chlorofluoromethylene rCCl 1.714   1.934 0.220 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.211 0.223 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.623 0.223 2 3
SCl sulfur monochloride rSCl 1.975   2.201 0.226 1 2
CaCl calcium monochloride rClCa 2.437   2.667 0.230 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.296 0.238 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.839 0.245 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.143 0.251 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.679 0.265 1 2
CaO Calcium monoxide rOCa 1.822   2.095 0.273 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.371 0.331 1 3
C4H10O Methyl propyl ether rCH 1.099   1.444 0.345 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 2.119 1.023 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 2.386 1.284 1 6
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 2.472 1.394 3 8
C5H8O Methyl cyclopropyl ketone rCH 1.126   2.554 1.428 3 7
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 2.694 1.603 3 9
585 molecules.