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Average Bond Length Differences by Model Chemistry

Calculated at QCISD/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.106 -0.424 5 13
Si2 Silicon diatomic rSiSi 2.246   2.197 -0.049 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.096 -0.034 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.527 -0.033 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.218 -0.028 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.101 -0.025 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.513 -0.023 1 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.445 -0.022 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.965 -0.015 6 8
C2H2O2 Ethanedial rCH 1.132   1.118 -0.014 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.204 -0.013 2 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.316 -0.013 1 4
LiOH lithium hydroxide rOH 0.969   0.957 -0.012 1 3
C7H16 heptane rCH 1.121 ±0.007 1.110 -0.011 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.109 -0.008 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.008 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.104 -0.007 3 4
C9H8 Indene rCC 1.415 ±0.170 1.408 -0.007 1 2
HNO3 Nitric acid rNO 1.406   1.399 -0.007 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.363 -0.007 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.392 -0.006 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.099 -0.006 1 7
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.315 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.410 -0.005 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
NH2F monofluoroamine rNF 1.433   1.429 -0.004 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.470 -0.003 1 3
HClO4 perchloric acid rOH 0.980   0.977 -0.003 3 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.289 -0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.971 -0.002 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.478 -0.002 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.515 -0.001 4 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.474 -0.001 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 0.000 1 2
HeH+ Helium hydride cation rHHe 0.790   0.790 0.000 1 2
C10H8 Azulene rC:C 1.414   1.415 0.000 7 9
CH3CH(NH2)COOH Alanine rCC 1.544   1.544 0.000 3 4
CH3CH2CHO Propanal rCH 1.103   1.104 0.001 1 6
C7H16 heptane rCC 1.534   1.535 0.001 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.389 0.001 1 4
O2 Oxygen diatomic rO=O 1.208   1.208 0.001 1 2
O2+ diatomic oxygen cation rOO 1.116   1.118 0.001 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.002 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.532 0.002 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.423 0.002 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.002 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.537 0.002 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.002 1 2
HO2 Hydroperoxy radical rOO 1.331   1.333 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.528 0.003 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.360 0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.162 0.003 1 2
C5H8 Cyclopentene rCC 1.518   1.522 0.004 2 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.206 0.004 2 4
C3H3NO Oxazole rCO 1.370 ±0.002 1.374 0.004 1 5
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
C8H8 cubane rCH 1.097   1.101 0.004 1 9
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.535 0.004 1 2
HS+ sulfur monohydride cation rSH 1.374   1.379 0.004 1 2
B2H6 Diborane rBH 1.200   1.205 0.005 1 5
C2H3Cl Ethene, chloro- rCH 1.090   1.095 0.005 1 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.321 0.005 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.086 0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.520 0.005 5 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.354 0.005 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.571 0.006 3 4
HBr+ hydrogen bromide cation rHBr 1.448   1.454 0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.024 0.006 2 6
CH3CH2OH Ethanol rCH 1.098   1.104 0.006 1 6
C4H8O2 Ethyl acetate rCC 1.508   1.514 0.006 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.433 0.007 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.532 0.007 1 3
CH3CH2CHO Propanal rCC 1.523   1.530 0.007 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.603 0.007 2 5
HO2 Hydroperoxy radical rOH 0.971   0.978 0.007 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.098 0.007 3 9
NaF sodium fluoride rNaF 1.926 ±0.000 1.933 0.007 1 2
H2O Water rOH 0.958 ±0.000 0.965 0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.521 0.007 1 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.099 0.007 2 7
CH3CH2CHO Propanal rCH 1.115   1.122 0.007 3 10
CH2PH Phosphaethene rCH 1.090 ±0.015 1.098 0.008 1 3
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
P2H4 Diphosphine rPH 1.417   1.425 0.008 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.363 0.008 3 5
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3NC methyl isocyanide rCH 1.094   1.102 0.008 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.532 0.008 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 7
C4H6O Cyclobutanone rCC 1.556   1.564 0.008 3 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.359 0.008 1 4
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.681 0.008 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.211 0.008 2 4
HCCl Chloromethylene rCH 1.119 ±0.036 1.127 0.008 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.423 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.416 0.009 2 3
CH3CHO Acetaldehyde rCH 1.114   1.123 0.009 1 4
H2Se Hydrogen selenide rSeH 1.460   1.469 0.009 1 2
CH2NN diazomethane rC=N 1.300   1.309 0.009 1 2
DO Hydroxyl-d rDO 0.970   0.979 0.009 1 2
NO+ nitric oxide cation rN=O 1.066   1.075 0.009 1 2
OH Hydroxyl radical rOH 0.970   0.979 0.009 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.099 0.009 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
CH3NO nitrosomethane rCH 1.094   1.103 0.009 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.506 0.009 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.100 0.009 1 2
SiH3Cl chlorosilane rSiH 1.475   1.485 0.010 1 3
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.354 0.010 2 3
CH2 Methylene rCH 1.085   1.095 0.010 1 2
C10H8 Azulene rC:C 1.398   1.408 0.010 1 3
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.182 0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.112 0.010 1 6
P2H4 Diphosphine rPH 1.414   1.424 0.010 1 4
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.010 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.763 0.010 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.338 0.010 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.339 0.010 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.101 0.010 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.415 0.010 2 9
CH2O2 Dioxirane rCH 1.090 ±0.002 1.101 0.010 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.101 0.011 1 4
HNCO Isocyanic acid rC=O 1.164   1.174 0.011 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.104 0.011 4 8
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.106 0.011 2 6
N3 azide radical rNN 1.181   1.192 0.011 1 2
HOBr Hypobromous acid rOH 0.961   0.972 0.011 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.521 0.011 2 3
CH2CO Ketene rC=O 1.162   1.173 0.011 2 3
MgOH magnesium hydroxide rMgO 1.767   1.778 0.011 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.562 0.011 3 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.105 0.011 4 10
C4H8O2 Ethyl acetate rCO 1.345   1.356 0.011 2 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.106 0.011 1 4
NF nitrogen fluoride rNF 1.317   1.328 0.011 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.203 0.011 2 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.093 0.011 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.102 0.012 2 5
B2H6 Diborane rBH 1.320   1.332 0.012 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.154 0.012 1 3
C3H8 Propane rCH 1.096   1.108 0.012 1 4
ScH Scandium monohydride rScH 1.775 ±0.000 1.787 0.012 1 2
C4H8 cyclobutane rCH 1.093   1.105 0.012 1 5
CH2NN diazomethane rN=N 1.139   1.151 0.012 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.104 0.012 4 11
CH3NO nitrosomethane rCH 1.092   1.104 0.012 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.166 0.012 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.540 0.012 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.012 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.339 0.012 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.103 0.012 2 5
GeH germylidene rGeH 1.588   1.600 0.012 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.523 0.012 1 2
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.111 0.012 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
C4H8 cyclobutane rCH 1.091   1.104 0.013 1 6
C2H Ethynyl radical rC#C 1.217   1.229 0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.128 0.013 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.406 0.013 1 2
C10H8 Azulene rCH 1.084   1.097 0.013 4 14
ClCN chlorocyanogen rC#N 1.161   1.174 0.013 2 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.098 0.013 1 2
C2H5N Aziridine rCH 1.083   1.096 0.013 3 5
AlH aluminum monohydride rAlH 1.648   1.661 0.013 1 2
BO boron monoxide rB=O 1.205   1.218 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.113 0.013 3 8
CO Carbon monoxide rC#O 1.128 ±0.000 1.142 0.013 1 2
CN Cyano radical rC#N 1.172   1.185 0.013 1 2
SiH2F2 difluorosilane rSiH 1.462   1.475 0.013 1 4
C10H8 Azulene rCH 1.080   1.093 0.013 9 17
C2H5N Aziridine rCH 1.084   1.097 0.013 3 6
CH2NN diazomethane rCH 1.075   1.088 0.013 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.096 0.014 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.511 0.014 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.094 0.014 5 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.104 0.014 2 7
C2H5F fluoroethane rCH 1.091 ±0.007 1.105 0.014 2 6
MgOH magnesium hydroxide rOH 0.940   0.954 0.014 1 3
MgH magnesium monohydride rMgH 1.730   1.744 0.014 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.289 0.014 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.289 0.014 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.106 0.014 3 6
C3H4 cyclopropene rCH 1.088   1.102 0.014 1 6
F2O Difluorine monoxide rFO 1.405   1.419 0.014 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.956 0.014 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.489 0.014 1 2
C2H2 Acetylene rCH 1.063   1.078 0.015 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.111 0.015 1 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.520 0.015 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.093 0.015 3 9
C3H3NO Oxazole rCH 1.075 ±0.001 1.090 0.015 2 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.088 0.015 5 8
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.475 0.015 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.090 0.015 4 7
BeH beryllium monohydride rBeH 1.343   1.358 0.015 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.491 0.015 5 6
SiH+ silicon monohydride cation rSiH 1.504   1.520 0.015 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.948 0.016 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.106 0.016 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.950 0.016 1 2
CF Fluoromethylidyne rCF 1.276   1.292 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.105 0.016 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.108 0.016 1 3
CH3CHO Acetaldehyde rCH 1.086   1.102 0.016 2 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.268 0.016 1 2
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.727 0.016 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.102 0.016 2 7
C2H3Cl Ethene, chloro- rCH 1.079   1.095 0.016 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.079 0.016 4 5
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.102 0.016 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.241 0.016 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.096 0.016 2 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.709 0.016 1 2
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.106 0.017 1 4
C10H8 Azulene rCH 1.083   1.099 0.017 5 15
HS Mercapto radical rSH 1.341   1.358 0.017 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.105 0.017 4 6
CH3CH2OH Ethanol rCH 1.088   1.105 0.017 1 5
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.784 0.017 1 4
BN boron nitride rB=N 1.325   1.342 0.017 1 2
DS Mercapto-d rSD 1.341   1.358 0.017 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.942 0.017 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.099 0.017 1 3
C10H8 Azulene rCH 1.081   1.099 0.017 1 11
C6H6 Fulvene rCC 1.470 ±0.004 1.487 0.017 1 3
C3H4 cyclopropene rCH 1.072   1.089 0.017 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.094 0.017 1 3
CH3CCH propyne rCH 1.060   1.077 0.017 3 4
CH3NHCH3 Dimethylamine rCH 1.098   1.115 0.017 3 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.102 0.017 2 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.664 0.017 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.094 0.017 2 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.713 0.018 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.195 0.018 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.532 0.018 1 3
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.096 0.018 3 8
BH3 boron trihydride rBH 1.190   1.208 0.018 1 2
NH Imidogen rNH 1.036   1.054 0.018 1 2
H2CS Thioformaldehyde rC=S 1.611   1.629 0.018 1 2
SiH Silylidyne rSiH 1.520   1.539 0.018 1 2
C2H3 vinyl rCH 1.085   1.104 0.019 2 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.793 0.019 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.572 0.019 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.459 0.019 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.112 0.019 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.104 0.019 1 5
D2 Deuterium diatomic rDD 0.742   0.761 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
H2 Hydrogen diatomic rHH 0.741   0.761 0.019 1 2
HD Deuterium hydride rDH 0.741   0.761 0.019 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.106 0.020 1 4
PH phosphorus monohydride rPH 1.422   1.442 0.020 1 2
BF3 Borane, trifluoro- rBF 1.307   1.327 0.020 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.106 0.020 3 5
LiOH lithium hydroxide rLiO 1.582   1.601 0.020 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.104 0.020 1 2
C4H6O Cyclobutanone rCC 1.527   1.547 0.020 2 3
NH2CONH2 Urea rNH 0.998   1.018 0.020 4 8
C10H8 Azulene rC:C 1.484   1.504 0.020 7 8
LiNH2 lithium amide rLiN 1.736 ±0.003 1.756 0.020 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.104 0.020 3 9
OH- hydroxide anion rOH 0.964   0.984 0.020 1 2
FO Oxygen monofluoride rFO 1.354   1.375 0.021 1 2
C10H8 naphthalene rC:C 1.410   1.431 0.021 2 3
F2 Fluorine diatomic rFF 1.412   1.433 0.021 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.187 0.021 2 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.628 0.021 1 2
C2H2 Acetylene rC#C 1.203   1.224 0.021 1 2
As2 Arsenic diatomic rAs#As 2.103   2.124 0.021 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.187 0.021 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.799 0.022 1 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.531 0.022 2 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.796 0.022 1 2
CH Methylidyne rCH 1.120   1.142 0.022 1 2
HS- mercapto anion rSH 1.343   1.365 0.022 1 2
BH Boron monohydride rBH 1.232   1.255 0.023 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.281 0.023 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.732 0.023 1 3
PN Phosphorus mononitride rP#N 1.491   1.514 0.023 1 2
CP Carbon monophosphide rC#P 1.562   1.585 0.023 1 2
BeCl beryllium monochloride rBeCl 1.797   1.821 0.023 1 2
MgF Magnesium monofluoride rMgF 1.750   1.774 0.024 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.786 0.024 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.676 0.024 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.619 0.024 1 2
C3O2 Carbon suboxide rC=O 1.146   1.170 0.024 2 4
C10H8 Azulene rC:C 1.377   1.402 0.025 5 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.025 1 2
As4 Arsenic tetramer rAsAs 2.435   2.460 0.025 1 2
CH3CH2OH Ethanol rCH 1.086   1.111 0.025 2 8
BCl boron monochloride rBCl 1.719 ±0.000 1.746 0.026 1 2
SiC silicon monocarbide rCSi 1.722   1.748 0.026 1 2
SiN Silicon nitride rSiN 1.575   1.601 0.026 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.590 0.026 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.115 0.027 2 7
CS carbon monosulfide rC#S 1.535   1.562 0.027 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.668 0.028 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.295 0.028 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.724 0.028 1 2
C2 Carbon diatomic rC=C 1.243   1.271 0.028 1 2
BS boron sulfide rBS 1.609   1.638 0.029 1 2
PS phosphorus sulfide rP=S 1.900   1.929 0.029 1 2
ClCN chlorocyanogen rCCl 1.629   1.659 0.030 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.042 0.030 1 2
BeS beryllium sulfide rBe=S 1.742   1.772 0.030 1 2
P2 Phosphorus diatomic rP#P 1.893   1.924 0.030 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.762 0.031 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.188 0.031 1 2
C2H Ethynyl radical rCH 1.047   1.078 0.032 1 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.858 0.033 1 2
MgCl magnesium monochloride rMgCl 2.199   2.232 0.033 1 2
GeF Germanium monofluoride rFGe 1.745   1.779 0.034 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.686 0.034 1 2
GeO Germanium monoxide rOGe 1.625   1.659 0.034 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.740 0.034 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.478 0.035 1 2
CCl2 dichloromethylene rCCl 1.711   1.746 0.035 1 2
C5H8O Cyclopentanone rCC 1.504   1.539 0.035 2 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.965 0.036 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.750 0.037 1 4
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.499 0.037 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.683 0.037 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.544 0.037 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.924 0.037 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.462 0.038 1 2
LiO lithium oxide rLiO 1.688   1.726 0.038 1 2
PO Phosphorus monoxide rP=O 1.476   1.514 0.038 1 2
HOBr Hypobromous acid rBrO 1.834   1.873 0.039 2 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.392 0.039 1 2
S2 Sulfur diatomic rS=S 1.889   1.928 0.039 1 2
C3O2 Carbon suboxide rC=C 1.251   1.290 0.039 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.776 0.040 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.737 0.040 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.091 0.040 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.204 0.040 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.118 0.040 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.508 0.041 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.042 1 2
CCl carbon monochloride rCCl 1.649   1.691 0.042 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.455 0.042 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.075 0.042 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.639 0.043 1 3
B2 Boron diatomic rBB 1.590   1.633 0.043 1 2
MgS magnesium sulfide rMgS 2.143   2.186 0.043 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.553 0.043 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.457 0.043 1 2
SO Sulfur monoxide rS=O 1.481   1.526 0.044 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.140 0.044 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.710 0.045 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.901 0.046 1 2
SSO Disulfur monoxide rS=S 1.884   1.930 0.046 2 3
SSO Disulfur monoxide rS=O 1.456   1.503 0.046 1 2
AlC Aluminum carbide rC=Al 1.955   2.002 0.047 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.939 0.047 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.704 0.048 1 2
AlS Aluminum sulfide rAlS 2.029   2.077 0.048 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.480 0.049 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.103 0.049 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.808 0.049 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.551 0.049 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.117 0.050 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.112 0.050 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.663 0.051 1 3
BeF Beryllium monofluoride rBeF 1.361   1.412 0.051 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.054 0.051 1 2
Br2 Bromine diatomic rBrBr 2.281   2.333 0.052 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.648 0.052 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.183 0.052 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.348 0.053 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.066 0.054 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.112 0.054 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.190 0.054 1 2
SF Monosulfur monofluoride rSF 1.599   1.653 0.054 1 2
PCl phosphorus chloride rPCl 2.018   2.072 0.055 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.710 0.055 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.696 0.055 1 3
Li2 Lithium diatomic rLiLi 2.673   2.728 0.055 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.586 0.056 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.601 0.056 1 4
BeO beryllium oxide rBe=O 1.331   1.387 0.056 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.770 0.056 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.685 0.056 1 2
PO- phosphorus monoxide anion rOP 1.540   1.596 0.056 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.596 0.057 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.046 0.058 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.643 0.058 1 3
SiH3F monofluorosilane rSiF 1.595   1.653 0.058 1 2
PF2 Phosphorus difluoride rPF 1.579   1.638 0.059 1 2
AlN Aluminum nitride rN#Al 1.786   1.846 0.059 1 2
MgO magnesium oxide rMgO 1.749   1.809 0.060 1 2
SCl sulfur monochloride rSCl 1.975   2.035 0.060 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.231 0.060 1 2
PF phosphorus monofluoride rFP 1.593   1.654 0.061 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.751 0.062 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.083 0.062 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.364 0.062 1 2
AlO Aluminum monoxide rAlO 1.618   1.681 0.063 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.467 0.063 1 4
SiF silicon monofluoride rSiF 1.604   1.669 0.065 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.655 0.065 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.677 0.066 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.569 0.069 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.520 0.072 5 6
BrO Bromine monoxide rOBr 1.718   1.790 0.073 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.682 0.079 1 3
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.680 0.087 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.313 0.273 1 3
C4H10O Methyl propyl ether rCH 1.099   1.411 0.312 1 2
424 molecules.