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Average Bond Length Differences by Model Chemistry

Calculated at CCD/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.092 -0.438 5 13
Si2 Silicon diatomic rSiSi 2.246   2.166 -0.080 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.015 -0.063 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.516 -0.044 3 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.087 -0.039 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
C2H2O2 Ethanedial rCH 1.132   1.099 -0.033 1 3
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
C2H Ethynyl radical rC#C 1.217   1.188 -0.028 1 2
C6H5OCH3 Anisole rCO 1.399   1.373 -0.026 1 7
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.296 -0.025 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.443 -0.024 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.088 -0.023 3 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.269 -0.023 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.092 -0.023 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.574 -0.022 2 5
C4H8O2 Ethyl acetate rCH 1.105   1.086 -0.019 1 7
C3H8O2 1,3-Propanediol rOH 0.980   0.962 -0.018 6 8
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
HS+ sulfur monohydride cation rSH 1.374   1.357 -0.017 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.458 -0.017 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.519 -0.016 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.511 -0.014 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.659 -0.014 1 2
B2H6 Diborane rBH 1.320   1.307 -0.013 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.102 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.106 -0.013 1 3
C6H5OCH3 Anisole rCO 1.433   1.421 -0.012 7 8
H2CSe Selenoformaldehyde rC=Se 1.753   1.741 -0.012 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.665 -0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
NSe Nitrogen monoselenide rN=Se 1.652   1.641 -0.011 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.514 -0.011 1 2
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.682 -0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.335 -0.009 2 3
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.521 -0.009 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.306 -0.009 1 2
BN boron nitride rB=N 1.325   1.316 -0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.321 -0.008 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.083 -0.008 3 9
H2Se Hydrogen selenide rSeH 1.460   1.453 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.085 -0.007 2 7
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.702 -0.007 1 3
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.509 -0.006 4 5
SiC silicon monocarbide rCSi 1.722   1.716 -0.006 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.006 1 2
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH2CO Ketene rCH 1.083   1.077 -0.006 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.096 -0.006 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.085 -0.006 1 2
HClO4 perchloric acid rOH 0.980   0.974 -0.006 3 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.006 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.968 -0.006 1 2
SiH3Cl chlorosilane rSiH 1.475   1.469 -0.006 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
SiH+ silicon monohydride cation rSiH 1.504   1.499 -0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.085 -0.005 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.493 -0.004 1 2
C5H8 Cyclopentene rCC 1.518   1.514 -0.004 2 4
BH Boron monohydride rBH 1.232   1.228 -0.004 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.089 -0.004 4 8
D2 Deuterium diatomic rDD 0.742   0.738 -0.004 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.507 -0.004 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.096 -0.004 1 11
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.004 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.345 -0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.095 -0.004 1 6
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.418 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.550 -0.003 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.773 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.090 -0.002 4 11
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.272 -0.002 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.458 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.098 -0.002 3 8
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.002 1 2
CS carbon monosulfide rC#S 1.535   1.533 -0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
C4H8 cyclobutane rCH 1.093   1.092 -0.002 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.506 -0.002 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.010 -0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.563 -0.002 3 4
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.089 -0.002 2 5
N3 azide radical rNN 1.181   1.180 -0.001 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.646 -0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.095 -0.001 1 5
CH2NN diazomethane rCH 1.075   1.074 -0.001 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.523 -0.001 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.354 -0.001 3 5
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
HS Mercapto radical rSH 1.341   1.340 -0.001 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
BeH beryllium monohydride rBeH 1.343   1.342 -0.001 1 2
DS Mercapto-d rSD 1.341   1.340 -0.001 1 2
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
SiH2F2 difluorosilane rSiH 1.462   1.461 0.000 1 4
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 4 7
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.092 0.000 3 6
GeH germylidene rGeH 1.588   1.588 0.000 1 2
NH2F monofluoroamine rNF 1.433   1.433 0.000 1 2
SiH Silylidyne rSiH 1.520   1.520 0.000 1 2
PH phosphorus monohydride rPH 1.422   1.422 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
C3H3NO Oxazole rCO 1.357 ±0.003 1.358 0.000 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.073 0.000 5 8
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 0.000 2 6
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
HS- mercapto anion rSH 1.343   1.344 0.000 1 2
HO2 Hydroperoxy radical rOO 1.331   1.331 0.001 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.441 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.327 0.001 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.416 0.001 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.933 0.001 1 2
AlH aluminum monohydride rAlH 1.648   1.649 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.515 0.001 1 4
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.087 0.001 1 5
OCSe Carbonyl selenide rC=O 1.159   1.160 0.002 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.944 0.002 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.371 0.002 1 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.331 0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
H2CS Thioformaldehyde rC=S 1.611   1.613 0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.764 0.002 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.091 0.002 4 10
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.428 0.002 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.512 0.002 2 3
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
C2H3 vinyl rCH 1.085   1.088 0.003 2 4
OH- hydroxide anion rOH 0.964   0.967 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.065 0.003 4 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.714 0.003 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.256 0.003 1 2
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
NH Imidogen rNH 1.036   1.039 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.932 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.081 0.003 3 8
BeO beryllium oxide rBe=O 1.331   1.334 0.003 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.354 0.004 1 4
CH2NN diazomethane rN=N 1.139   1.143 0.004 2 3
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.206 0.004 2 4
PO Phosphorus monoxide rP=O 1.476   1.480 0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.532 0.004 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.392 0.004 1 4
CH2NN diazomethane rC=N 1.300   1.304 0.004 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.090 0.004 3 5
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.612 0.005 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.481 0.005 5 6
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.772 0.005 1 4
CH3CH2O Ethoxy radical rCH 1.085   1.090 0.005 1 5
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.091 0.005 1 4
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.645 0.006 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.753 0.006 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.923 0.006 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.702 0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.006 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.351 0.006 2 3
PN Phosphorus mononitride rP#N 1.491   1.497 0.007 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
HOBr Hypobromous acid rOH 0.961   0.968 0.007 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.482 0.007 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.784 0.007 1 4
CCl2 dichloromethylene rCCl 1.711   1.719 0.007 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.188 0.008 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.232 0.008 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.089 0.008 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.406 0.008 1 3
O2 Oxygen diatomic rO=O 1.208   1.216 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.379 0.009 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.479 0.009 1 3
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
HNCO Isocyanic acid rC=O 1.164   1.173 0.009 3 4
C2H2 Acetylene rC#C 1.203   1.212 0.009 1 2
CH2CO Ketene rC=O 1.162   1.172 0.010 2 3
CH3CH2O Ethoxy radical rCH 1.088   1.098 0.010 2 7
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.326 0.010 1 3
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.202 0.010 2 4
CN- cyanide anion rC#N 1.177 ±0.004 1.187 0.010 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.176 0.010 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.213 0.010 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.740 0.011 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.141 0.011 1 2
P2 Phosphorus diatomic rP#P 1.893   1.904 0.011 1 2
F2 Fluorine diatomic rFF 1.412   1.423 0.011 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.183 0.011 1 2
NO+ nitric oxide cation rN=O 1.066   1.077 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
As4 Arsenic tetramer rAsAs 2.435   2.447 0.012 1 2
B2 Boron diatomic rBB 1.590   1.602 0.012 1 2
O2+ diatomic oxygen cation rOO 1.116   1.129 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.456 0.013 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.719 0.013 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.072 0.013 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.420 0.013 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.528 0.013 1 3
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.156 0.014 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.889 0.014 1 2
SSO Disulfur monoxide rS=S 1.884   1.898 0.014 2 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.938 0.014 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.481 0.014 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.839 0.014 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.014 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.940 0.015 1 4
C4H8O2 1,3-Dioxane rCO 1.393   1.408 0.015 1 2
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.478 0.016 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.344 0.016 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.513 0.016 1 2
As2 Arsenic diatomic rAs#As 2.103   2.119 0.016 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.016 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.112 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
CF Fluoromethylidyne rCF 1.276   1.293 0.017 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.368 0.017 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.791 0.017 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.715 0.017 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.175 0.018 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.952 0.018 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.732 0.018 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.443 0.019 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.086 0.019 1 2
PO- phosphorus monoxide anion rOP 1.540   1.559 0.019 1 2
CuH Copper monohydride rCuH 1.463   1.482 0.020 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.673 0.021 1 2
C3O2 Carbon suboxide rC=O 1.146   1.167 0.021 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.185 0.022 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.436 0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.188 0.022 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.833 0.023 1 3
C5H8O Cyclopentanone rCC 1.504   1.527 0.023 2 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.954 0.024 2 3
AlC Aluminum carbide rC=Al 1.955   1.979 0.024 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.680 0.024 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.737 0.024 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.554 0.024 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.437 0.024 1 2
SO Sulfur monoxide rS=O 1.481   1.505 0.024 1 2
HOBr Hypobromous acid rBrO 1.834   1.858 0.024 2 3
HSSSH trisulfane rSS 2.054 ±0.000 2.079 0.025 1 2
SSO Disulfur monoxide rS=O 1.456   1.481 0.025 1 2
GeO Germanium monoxide rOGe 1.625   1.650 0.025 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.622 0.026 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.321 0.026 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.763 0.027 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.882 0.027 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.380 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.669 0.028 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.749 0.028 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.674 0.028 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.915 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.626 0.030 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.626 0.031 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.768 0.032 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.923 0.032 1 2
LiOH lithium hydroxide rLiO 1.582   1.613 0.032 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.045 0.032 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.465 0.034 1 2
LiO lithium oxide rLiO 1.688   1.722 0.034 1 2
SiH3F monofluorosilane rSiF 1.595   1.629 0.035 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.664 0.036 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.600 0.036 1 2
PS phosphorus sulfide rP=S 1.900   1.937 0.037 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.691 0.037 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.582 0.037 1 4
PF+ phosphorus monofluoride cation rFP 1.500   1.538 0.038 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.783 0.038 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.628 0.038 1 2
SiF silicon monofluoride rSiF 1.604   1.643 0.039 1 2
SCl sulfur monochloride rSCl 1.975   2.014 0.039 1 2
PF2 Phosphorus difluoride rPF 1.579   1.618 0.039 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.039 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.578 0.039 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.304 0.040 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.729 0.040 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.091 0.040 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.060 0.040 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.625 0.040 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.177 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.029 0.041 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.816 0.042 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.446 0.042 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.043 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.545 0.043 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.043 1 2
BrO Bromine monoxide rOBr 1.718   1.763 0.045 1 2
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.973 0.047 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.651 0.048 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.714 0.048 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.780 0.049 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.221 0.051 1 2
AlN Aluminum nitride rN#Al 1.786   1.838 0.052 1 2
GeF Germanium monofluoride rFGe 1.745   1.799 0.054 1 2
Li2 Lithium diatomic rLiLi 2.673   2.737 0.064 1 2
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.307 0.064 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
Cu2 Copper diatomic rCuCu 2.220   2.291 0.071 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.262 0.091 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.762 0.096 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.117 0.115 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.092 0.125 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.430 0.128 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.111 0.135 1 2
CaCl calcium monochloride rClCa 2.437   2.572 0.135 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.731 0.137 1 2
FO Oxygen monofluoride rFO 1.354   1.526 0.172 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.268 0.228 1 3
C4H10O Methyl propyl ether rCH 1.099   1.416 0.317 1 2
CaO Calcium monoxide rOCa 1.822   2.179 0.357 1 2
388 molecules.