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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at BLYP/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.104 -0.426 5 13
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.580 -0.197 1 4
Cu2 Copper diatomic rCuCu 2.220   2.079 -0.141 1 2
B2 Boron diatomic rBB 1.590   1.459 -0.131 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.640 -0.084 1 2
SiC silicon monocarbide rCSi 1.722   1.651 -0.071 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.676 -0.069 1 2
Si2 Silicon diatomic rSiSi 2.246   2.181 -0.065 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.127 -0.053 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.416 -0.041 2 5
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C4H10O Ethoxy ethane rCH 1.100   1.064 -0.036 2 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.526 -0.034 3 5
C5H10 2-Pentene, (E)- rCC 1.576   1.543 -0.033 11 15
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.019 -0.032 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.218 -0.028 1 2
CuH Copper monohydride rCuH 1.463   1.435 -0.028 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.099 -0.027 3 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.900 -0.026 1 2
C6H5OCH3 Anisole rCO 1.399   1.374 -0.025 1 7
C4H10O Ethoxy ethane rCH 1.092   1.067 -0.025 4 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.513 -0.023 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.452 -0.020 6 8
C4H10O Ethoxy ethane rCH 1.090   1.071 -0.019 4 12
CH3NO3 Methyl nitrate rNO 1.402   1.383 -0.019 1 4
CH3ONO Methyl nitrite rNO 1.398   1.384 -0.014 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.099 -0.013 1 5
D2 Deuterium diatomic rDD 0.742   0.729 -0.013 1 2
C2H2O2 Ethanedial rCH 1.132   1.119 -0.013 1 3
HD Deuterium hydride rDH 0.741   0.729 -0.013 1 2
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
NH2F monofluoroamine rNF 1.433   1.421 -0.012 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.764 -0.011 1 2
LiO lithium oxide rLiO 1.688   1.677 -0.011 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.503 -0.011 3 9
CH3CH2CH2CH3 Butane rCH 1.117   1.107 -0.010 1 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.506 -0.010 4 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.101 -0.010 3 4
C5H10 2-Pentene, (Z)- rCC 1.561   1.552 -0.009 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.098 -0.007 1 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.097 -0.007 1 7
C6H5OCH3 Anisole rCO 1.433   1.426 -0.007 7 8
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.099 -0.006 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.508 -0.005 9 10
C9H8 Indene rCC 1.415 ±0.170 1.410 -0.005 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.559 -0.005 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.975 -0.005 6 8
CH2NN diazomethane rC=N 1.300   1.296 -0.004 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
C3H8O2 Methane, dimethoxy- rCO 1.432   1.429 -0.003 4 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.510 -0.003 1 8
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
CH2NN diazomethane rCH 1.075   1.072 -0.003 1 4
PO- phosphorus monoxide anion rOP 1.540   1.537 -0.003 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.093 -0.002 5 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.443 -0.002 7 8
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.054 -0.002 6 7
LiOH lithium hydroxide rOH 0.969   0.967 -0.002 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.500 -0.002 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.366 -0.002 1 2
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
CH3ONO Methyl nitrite rCH 1.102   1.100 -0.002 1 4
C4H4N2 1,3-Diazine rC:N 1.350   1.349 -0.001 3 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.504 -0.001 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.397 -0.001 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.517 -0.001 3 7
C5H9N Pentanenitrile rCC 1.478   1.478 0.000 4 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.370 0.000 1 2
C4H4N2 Succinonitrile rCC 1.561   1.562 0.001 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.552 0.001 9 12
BH+ boron monohydride cation rBH 1.215   1.217 0.002 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
C8H8 cubane rCH 1.097   1.099 0.002 1 9
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.478 0.003 3 4
C10H8 Azulene rC:C 1.414   1.417 0.003 7 9
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.535 0.004 1 2
HeH+ Helium hydride cation rHHe 0.790   0.794 0.004 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
CH3CH2OH Ethanol rCH 1.098   1.102 0.004 1 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.318 0.004 1 2
F2 Fluorine diatomic rFF 1.412   1.416 0.005 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.093 0.005 5 6
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.334 0.005 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 3
B2H6 Diborane rBH 1.320   1.325 0.005 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.222 0.005 2 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 4
CH2 Methylene rCH 1.085   1.090 0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.105 0.005 3 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.431 0.005 1 2
CH2NH Methanimine rCH 1.103   1.109 0.006 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.093 0.006 1 7
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.351 0.006 1 2
MgO magnesium oxide rMgO 1.749   1.755 0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.111 0.006 2 8
HClO4 perchloric acid rOH 0.980   0.986 0.006 3 6
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.176 0.006 1 2
BeO beryllium oxide rBe=O 1.331   1.337 0.006 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.125 0.006 1 3
CH3ONO Methyl nitrite rCH 1.090   1.096 0.006 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 7
C5H5N Pyridine rC:C 1.400   1.406 0.006 2 5
H2 Hydrogen diatomic rHH 0.741   0.748 0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.088 0.006 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.355 0.007 1 2
C5H8 Cyclopentene rCC 1.518   1.525 0.007 2 4
C3H4N2 1H-Pyrazole rCH 1.083   1.090 0.007 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
CH3COCH2CH3 2-Butanone rCH 1.095   1.102 0.007 4 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
C6H12 Cyclohexane rCH 1.101   1.108 0.007 1 7
CH3NC methyl isocyanide rCH 1.094   1.101 0.007 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.097 0.007 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.087 0.007 3 4
CH3CH2CHO Propanal rCH 1.115   1.122 0.007 3 10
CH3NO nitrosomethane rCH 1.094   1.101 0.007 1 4
CH3CH2CHO Propanal rCH 1.096   1.103 0.007 1 5
CH2CO Ketene rCH 1.083   1.090 0.007 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.036 0.008 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.099 0.008 1 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.396 0.008 1 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.101 0.008 4 10
C3H7SH 1-Propanethiol rCH 1.092   1.100 0.008 5 7
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.334 0.008 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.440 0.008 8 10
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.488 0.008 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.104 0.008 1 7
C3H6O Propylene oxide rCC 1.513   1.521 0.008 2 6
BN boron nitride rB=N 1.325   1.333 0.008 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.276 0.008 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.538 0.008 1 3
MgF Magnesium monofluoride rMgF 1.750   1.758 0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.106 0.008 2 6
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.534 0.009 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.364 0.009 3 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.480 0.009 1 2
C4H8 cyclobutane rCH 1.093   1.102 0.009 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.102 0.009 4 8
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
HS+ sulfur monohydride cation rSH 1.374   1.383 0.009 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.104 0.009 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.103 0.009 4 10
CH3COCH2CH3 2-Butanone rCC 1.531   1.540 0.009 3 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.091 0.009 2 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.517 0.009 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.515 0.009 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.521 0.009 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.100 0.009 2 5
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.095 0.010 1 2
CH3OCHO methyl formate rCH 1.101   1.111 0.010 3 8
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.102 0.010 4 11
C5H12O Butane, 1-methoxy- rCO 1.415   1.425 0.010 3 4
C3H8 Propane rCH 1.096   1.106 0.010 1 4
C5H6 Propellane rCC 1.596 ±0.005 1.606 0.010 2 5
C3H4O Methylketene rCH 1.083   1.093 0.010 2 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.102 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.103 0.011 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.263 0.011 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.361 0.011 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.029 0.011 2 6
CH3CHO Acetaldehyde rCH 1.114   1.125 0.011 1 4
LiOH lithium hydroxide rLiO 1.582   1.592 0.011 1 2
C10H8 Azulene rCH 1.084   1.095 0.011 4 14
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.426 0.011 1 2
C4H6 Cyclobutene rCH 1.094   1.105 0.011 3 7
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
N3 azide radical rNN 1.181   1.192 0.011 1 2
C6H5OH phenol rCH 1.082   1.093 0.011 4 11
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.101 0.011 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.073 0.011 4 5
OH Hydroxyl radical rOH 0.970   0.981 0.011 1 2
C10H8 Azulene rCH 1.080   1.091 0.011 9 17
C3H7SH 1-Propanethiol rCH 1.090   1.101 0.011 8 10
CH3OCHO methyl formate rCO 1.437   1.448 0.011 1 2
CH3OCHO methyl formate rCH 1.086   1.097 0.011 1 5
C10H8 Azulene rC:C 1.405 ±0.001 1.416 0.011 2 9
C10H8 Azulene rC:C 1.398   1.409 0.011 1 3
C5H10 2-Pentene, (Z)- rCH 1.092   1.103 0.011 1 2
C4H6 Cyclobutene rCC 1.517   1.528 0.011 1 3
C2H2O2 Ethanedial rCC 1.526   1.537 0.011 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.199 0.012 1 3
ClCN chlorocyanogen rC#N 1.161   1.172 0.012 2 3
C4H4N2 Succinonitrile rCC 1.465   1.477 0.012 1 3
C6H5OH phenol rCH 1.084   1.096 0.012 2 9
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.276 0.012 1 2
BO boron monoxide rB=O 1.205   1.216 0.012 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.092 0.012 5 11
BeH beryllium monohydride rBeH 1.343   1.354 0.012 1 2
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.748 0.012 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.104 0.012 3 9
C4H6 Cyclobutene rCH 1.083   1.095 0.012 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.102 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.111 0.012 1 6
C4H8O2 Ethyl acetate rCC 1.515   1.527 0.012 5 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.111 0.012 2 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.085 0.012 5 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.349 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
CH3NO nitrosomethane rCH 1.092   1.104 0.012 1 5
C2H2 Acetylene rC#C 1.203   1.215 0.012 1 2
CH3CCH propyne rCH 1.060   1.073 0.013 3 4
C2H5F fluoroethane rCH 1.091 ±0.007 1.104 0.013 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.088 0.013 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.237 0.013 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.113 0.013 3 8
C5H8 Cyclobutane, methylene- rCC 1.524   1.537 0.013 1 3
P2 Phosphorus diatomic rP#P 1.893   1.906 0.013 1 2
C2H5N Aziridine rCH 1.083   1.096 0.013 3 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
C2H2+ acetylene cation rCH 1.077 ±0.005 1.090 0.013 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.708 0.013 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.766 0.013 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.489 0.013 5 6
C3H7SH 1-Propanethiol rCC 1.529   1.542 0.013 7 10
C6H5OH phenol rC:C 1.398   1.411 0.013 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.088 0.013 4 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.013 2 7
C2H5N Aziridine rCH 1.084   1.097 0.013 3 6
C4H10O Ethoxy ethane rCC 1.517   1.530 0.013 2 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.105 0.013 3 6
NaH sodium hydride rNaH 1.887 ±0.000 1.900 0.013 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.013 1 3
C2H3Cl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
BeF Beryllium monofluoride rBeF 1.361   1.375 0.014 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.109 0.014 1 2
C6H12 Cyclohexane rCH 1.093   1.107 0.014 1 13
CH3CHO Acetaldehyde rCH 1.086   1.100 0.014 2 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.109 0.014 1 4
C7H16 heptane rCC 1.534   1.548 0.014 1 2
NF nitrogen fluoride rNF 1.317   1.331 0.014 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.104 0.014 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.103 0.014 4 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.579 0.014 3 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.107 0.014 3 12
F2O Difluorine monoxide rFO 1.405   1.419 0.014 1 2
C3H4 cyclopropene rCH 1.088   1.102 0.014 1 6
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.707 0.014 1 2
C6H5OH phenol rCO 1.364   1.378 0.014 1 7
C3H3NO Oxazole rCO 1.370 ±0.002 1.384 0.014 1 5
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.187 0.015 1 2
C10H8 Azulene rCH 1.083   1.097 0.015 5 15
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
C5H8 Ethenylcyclopropane rCC 1.475   1.490 0.015 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.988 0.015 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.431 0.015 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.101 0.015 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.104 0.015 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.097 0.015 2 8
C10H8 Azulene rCH 1.081   1.096 0.015 1 11
NH+ imidogen cation rNH 1.070 ±0.001 1.085 0.015 1 2
CN Cyano radical rC#N 1.172   1.187 0.015 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.426 0.015 1 2
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.495 0.015 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.107 0.015 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.103 0.015 4 6
C3H4 cyclopropene rCH 1.072   1.087 0.015 2 4
PH+ phosphorus monohydride cation rPH 1.435   1.451 0.015 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.193 0.016 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
CH3CH2CH2CH3 Butane rCC 1.531   1.547 0.016 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.373 0.016 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.524 0.016 1 2
CCl2O Phosgene rC=O 1.177   1.193 0.016 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.438 0.016 5 14
CH3CH2O Ethoxy radical rCH 1.085   1.102 0.017 1 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.346 0.017 1 2
SiH3Cl chlorosilane rSiH 1.475   1.492 0.017 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.104 0.017 1 2
CH3OCHO methyl formate rCO 1.334   1.351 0.017 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.561 0.017 3 4
C2H3 vinyl rCH 1.085   1.102 0.017 2 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.480 0.017 2 3
C4H6O Cyclobutanone rCC 1.556   1.573 0.017 3 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.354 0.017 3 5
HNCO Isocyanic acid rC=O 1.164   1.181 0.017 3 4
SiHCl3 Trichlorosilane rSiH 1.464   1.481 0.017 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.515 0.018 1 2
C3H4O Methylketene rCH 1.083   1.101 0.018 3 6
CrH Chromium hydride rHCr 1.655 ±0.001 1.673 0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.532 0.018 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.116 0.018 3 5
C4H4N2 1,3-Diazine rCH 1.079   1.097 0.018 3 9
SiN Silicon nitride rSiN 1.575   1.593 0.018 1 2
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
CH3ONO Methyl nitrite rCO 1.437   1.455 0.018 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.488 0.018 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.546 0.018 1 3
P2H4 Diphosphine rPH 1.417   1.435 0.018 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.285 0.018 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.102 0.018 3 9
P2H4 Diphosphine rPH 1.414   1.433 0.019 1 4
C5H5N Pyridine rC:C 1.390   1.409 0.019 3 5
CH3CH2O Ethoxy radical rCH 1.086   1.105 0.019 1 4
MgOH magnesium hydroxide rMgO 1.767   1.786 0.019 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.489 0.019 1 5
H2CS Thioformaldehyde rC=S 1.611   1.630 0.019 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.728 0.019 1 3
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.105 0.019 3 5
SiH3F monofluorosilane rSiH 1.476   1.495 0.019 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.185 0.019 2 3
BH Boron monohydride rBH 1.232   1.252 0.020 1 2
BeS beryllium sulfide rBe=S 1.742   1.761 0.020 1 2
HOBr Hypobromous acid rOH 0.961   0.981 0.020 1 2
NH Imidogen rNH 1.036   1.056 0.020 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.348 0.020 2 6
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.212 0.020 2 4
HO2 Hydroperoxy radical rOO 1.331   1.351 0.020 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.113 0.020 1 3
C10H8 naphthalene rC:C 1.410   1.430 0.020 2 3
C3H6 Cyclopropane rCC 1.501   1.521 0.020 1 2
N2 Nitrogen diatomic rN#N 1.098   1.118 0.020 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.567 0.021 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.223 0.021 2 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.531 0.021 2 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.105 0.021 1 2
AlN Aluminum nitride rN#Al 1.786   1.807 0.021 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.224 0.021 2 4
DO Hydroxyl-d rDO 0.970   0.991 0.021 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.414 0.021 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.163 0.021 1 3
CS carbon monosulfide rC#S 1.535   1.556 0.021 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.527 0.022 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.231 0.022 1 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.465 0.022 1 2
NH2CONH2 Urea rNH 0.998   1.020 0.022 4 8
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.101 0.022 1 9
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.897 0.022 1 2
H2O Water rOH 0.958 ±0.000 0.980 0.022 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.204 0.022 6 7
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.176 0.022 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.489 0.022 1 2
BS boron sulfide rBS 1.609   1.632 0.023 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.576 0.023 1 2
CH2CO Ketene rC=O 1.162   1.185 0.023 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.339 0.023 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.367 0.023 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.941 0.023 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.484 0.024 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.517 0.024 2 3
PN Phosphorus mononitride rP#N 1.491   1.515 0.024 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.941 0.024 1 2
BF3 Borane, trifluoro- rBF 1.307   1.331 0.024 1 2
CP Carbon monophosphide rC#P 1.562   1.586 0.024 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.204 0.024 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.549 0.024 1 3
PO Phosphorus monoxide rP=O 1.476   1.500 0.024 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.515 0.025 8 14
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
CH3CH2OH Ethanol rCH 1.086   1.111 0.025 2 8
MgOH magnesium hydroxide rOH 0.940   0.965 0.025 1 3
BeCl beryllium monochloride rBeCl 1.797   1.822 0.025 1 2
SiF silicon monofluoride rSiF 1.604   1.630 0.025 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.301 0.026 1 2
C10H8 Azulene rC:C 1.377   1.403 0.026 5 7
ClCN chlorocyanogen rCCl 1.629   1.655 0.026 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.341 0.026 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.542 0.026 10 13
HO2 Hydroperoxy radical rOH 0.971   0.997 0.026 1 3
CH Methylidyne rCH 1.120   1.146 0.026 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.301 0.027 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.377 0.027 1 4
C4H6O Cyclobutanone rCC 1.527   1.554 0.027 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.434 0.027 2 3
C3H7N Cyclopropylamine rCH 1.080   1.107 0.027 1 2
HS Mercapto radical rSH 1.341   1.368 0.027 1 2
C10H8 Azulene rC:C 1.484   1.511 0.027 7 8
MgS magnesium sulfide rMgS 2.143   2.170 0.027 1 2
DS Mercapto-d rSD 1.341   1.368 0.027 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.199 0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.381 0.027 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.143 0.028 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.116 0.028 2 7
SiH2F2 difluorosilane rSiH 1.462   1.490 0.028 1 4
C4H8O2 Ethyl acetate rCO 1.345   1.373 0.028 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.669 0.028 1 3
PH phosphorus monohydride rPH 1.422   1.451 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
AlS Aluminum sulfide rAlS 2.029   2.057 0.028 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.803 0.029 1 3
CF Fluoromethylidyne rCF 1.276   1.305 0.029 1 2
As2 Arsenic diatomic rAs#As 2.103   2.131 0.029 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.749 0.029 2 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.029 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.505 0.030 1 2
PF phosphorus monofluoride rFP 1.593   1.623 0.030 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.444 0.030 1 2
HS- mercapto anion rSH 1.343   1.373 0.030 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.118 0.030 2 5
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.581 0.030 3 6
CH3COCH2CH3 2-Butanone rCC 1.512   1.543 0.031 2 3
C3H4O Cyclopropanone rCC 1.575   1.606 0.031 3 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.359 0.031 1 3
As4 Arsenic tetramer rAsAs 2.435   2.466 0.031 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.413 0.031 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.678 0.031 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.536 0.032 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.392 0.032 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.684 0.032 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.046 0.032 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.505 0.032 1 3
O2 Oxygen diatomic rO=O 1.208   1.240 0.032 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.752 0.032 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.539 0.032 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.822 0.032 1 3
SiH3F monofluorosilane rSiF 1.595   1.627 0.033 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.679 0.033 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.568 0.033 1 2
SF Monosulfur monofluoride rSF 1.599   1.633 0.034 1 2
SiH Silylidyne rSiH 1.520   1.554 0.034 1 2
MgH magnesium monohydride rMgH 1.730   1.764 0.034 1 2
AlC Aluminum carbide rC=Al 1.955   1.989 0.034 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.544 0.034 1 2
S2 Sulfur diatomic rS=S 1.889   1.924 0.034 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.731 0.035 1 2
C3O2 Carbon suboxide rC=C 1.251   1.286 0.035 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.890 0.035 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.447 0.035 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.620 0.035 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.388 0.035 5 10
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.687 0.035 1 2
AlH aluminum monohydride rAlH 1.648   1.683 0.035 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.475 0.035 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.545 0.036 2 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.664 0.036 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.566 0.036 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.748 0.036 2 6
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.811 0.037 1 2
OH- hydroxide anion rOH 0.964   1.001 0.037 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.521 0.037 4 11
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.967 0.037 2 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.979 0.037 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.552 0.037 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.500 0.038 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.487 0.039 1 2
C3O2 Carbon suboxide rC=O 1.146   1.185 0.039 2 4
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.775 0.039 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.537 0.040 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.617 0.040 1 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.073 0.040 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.455 0.041 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.054 0.042 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.773 0.042 1 2
H2Se Hydrogen selenide rSeH 1.460   1.502 0.042 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.337 0.042 1 2
AlO Aluminum monoxide rAlO 1.618   1.660 0.043 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.395 0.043 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.301 0.043 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.633 0.043 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.848 0.044 8 9
GeF Germanium monofluoride rFGe 1.745   1.789 0.044 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.065 0.045 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.469 0.045 1 2
C5H8O Cyclopentanone rCC 1.504   1.549 0.045 2 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.123 0.046 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.975 0.046 1 2
CCl2 dichloromethylene rCCl 1.711   1.757 0.046 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.096 0.046 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.467 0.046 1 2
GeO Germanium monoxide rOGe 1.625   1.671 0.047 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.814 0.047 1 4
AsH3 Arsine rAsH 1.511 ±0.000 1.557 0.047 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.592 0.047 1 4
MgCl magnesium monochloride rMgCl 2.199   2.246 0.047 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.659 0.048 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.102 0.048 1 2
GeH germylidene rGeH 1.588   1.636 0.048 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.036 0.048 1 2
PCl phosphorus chloride rPCl 2.018   2.066 0.048 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.940 0.048 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.644 0.048 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.068 0.048 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.812 0.049 1 3
AlH+ aluminum monohydride cation rAlH 1.602   1.651 0.049 1 2
CCl2O Phosgene rCCl 1.737   1.787 0.050 2 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.875 0.050 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.976 0.051 1 4
CH2NN diazomethane rN=N 1.139   1.190 0.051 2 3
CCl carbon monochloride rCCl 1.649   1.700 0.051 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.071 0.051 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.872 0.051 1 2
PF2 Phosphorus difluoride rPF 1.579   1.630 0.051 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.455 0.051 1 4
Li2 Lithium diatomic rLiLi 2.673   2.725 0.052 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.064 0.052 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.519 0.052 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.147 0.052 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.659 0.052 1 2
PS phosphorus sulfide rP=S 1.900   1.952 0.052 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.986 0.052 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.295 0.053 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.815 0.053 1 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.759 0.053 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.865 0.055 1 3
HOBr Hypobromous acid rBrO 1.834   1.889 0.055 2 3
O2+ diatomic oxygen cation rOO 1.116   1.172 0.056 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.696 0.057 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.816 0.057 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.591 0.057 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.981 0.057 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.861 0.057 5 8
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.224 0.058 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.330 0.058 1 2
SSO Disulfur monoxide rS=O 1.456   1.514 0.058 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.726 0.060 1 2
NaLi lithium sodium rLiNa 2.889   2.949 0.060 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.658 0.062 1 3
HNO3 Nitric acid rNO 1.406   1.468 0.062 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.861 0.063 1 4
SO Sulfur monoxide rS=O 1.481   1.545 0.063 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.753 0.064 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.125 0.064 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.811 0.064 1 3
BrO Bromine monoxide rOBr 1.718   1.782 0.065 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.134 0.067 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.764 0.067 1 3
P2+ phosphorus diatomic cation rPP 1.986   2.054 0.068 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.225 0.068 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.193 0.069 1 5
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 2.001 0.069 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.390 0.069 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.790 0.069 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.570 0.070 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.470 0.070 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.744 0.071 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.108 0.072 1 2
C4H10O Ethoxy ethane rCO 1.411   1.484 0.073 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.238 0.074 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.686 0.075 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.788 0.075 1 4
SSO Disulfur monoxide rS=S 1.884   1.959 0.075 2 3
NO+ nitric oxide cation rN=O 1.066   1.141 0.076 1 2
SCl sulfur monochloride rSCl 1.975   2.053 0.077 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.159 0.078 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.527 0.079 5 6
Br2 Bromine diatomic rBrBr 2.281   2.360 0.079 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.753 0.086 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.226 0.090 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.150 0.091 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.633 0.094 1 5
ClFO3 Perchloryl fluoride rFCl 1.598   1.707 0.109 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.090 0.114 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.830 0.116 1 3
NO3 Nitrogen trioxide rNO 1.238   1.358 0.120 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.716 0.122 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.732 0.129 1 3
C2 Carbon diatomic rC=C 1.243   1.374 0.131 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.141 0.138 1 2
CaCl calcium monochloride rClCa 2.437   2.583 0.146 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.441 0.149 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.459 0.157 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.836 0.180 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.919 0.208 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.647 0.216 1 2
CaO Calcium monoxide rOCa 1.822   2.063 0.240 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.309 0.269 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.420 0.289 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.280 0.313 1 2
C4H10O Methyl propyl ether rCH 1.099   1.426 0.327 1 2
580 molecules.