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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.