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Average Bond Length Differences by Model Chemistry

Calculated at QCISD/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.093 -0.437 5 13
Si2 Silicon diatomic rSiSi 2.246   2.174 -0.072 1 2
LiO lithium oxide rLiO 1.688   1.639 -0.049 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.083 -0.047 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.518 -0.042 3 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.504 -0.032 1 5
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
C6H5OCH3 Anisole rCO 1.399   1.375 -0.024 1 7
C7H16 heptane rCH 1.121 ±0.007 1.097 -0.024 1 8
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.297 -0.024 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.089 -0.022 3 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.270 -0.022 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.093 -0.022 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.086 -0.019 1 7
C3H8O2 1,3-Propanediol rOH 0.980   0.963 -0.017 6 8
HS+ sulfur monohydride cation rSH 1.374   1.358 -0.016 1 2
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.581 -0.015 2 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.520 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
C9H8 Indene rCC 1.415 ±0.170 1.401 -0.014 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.660 -0.013 1 2
B2H6 Diborane rBH 1.320   1.307 -0.013 1 3
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.513 -0.012 1 3
HCCl Chloromethylene rCH 1.119 ±0.036 1.108 -0.011 1 3
C2H3Cl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
C5H6 Propellane rCC 1.525 ±0.002 1.517 -0.008 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.336 -0.008 2 3
C6H5OCH3 Anisole rCO 1.433   1.425 -0.008 7 8
HCl+ hydrogen chloride cation rHCl 1.315   1.307 -0.008 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.084 -0.007 3 9
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.085 -0.007 2 7
P2H4 Diphosphine rPH 1.417   1.411 -0.006 1 3
H2Se Hydrogen selenide rSeH 1.460   1.454 -0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.461 -0.006 1 2
CH3NC methyl isocyanide rCH 1.094   1.088 -0.006 1 4
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.023 -0.006 1 2
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.097 -0.005 1 6
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.324 -0.005 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.005 1 2
P2H4 Diphosphine rPH 1.414   1.409 -0.005 1 4
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.094 -0.004 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
C7H16 heptane rCC 1.534   1.530 -0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.444 -0.004 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.969 -0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.500 -0.004 1 2
HClO4 perchloric acid rOH 0.980   0.976 -0.004 3 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
C5H8 Cyclopentene rCC 1.518   1.515 -0.003 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
C6H8 1,4-Cyclohexadiene rCH 1.100   1.097 -0.003 1 11
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
BH Boron monohydride rBH 1.232   1.230 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.096 -0.003 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.412 -0.003 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.509 -0.002 1 2
HNO3 Nitric acid rNO 1.406   1.404 -0.002 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.419 -0.002 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.690 -0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.215 -0.002 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.090 -0.002 4 11
OCSe Carbonyl selenide rC=Se 1.709   1.707 -0.002 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.459 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.099 -0.001 3 8
CH3NO nitrosomethane rCH 1.092   1.091 -0.001 1 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.273 -0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.001 1 2
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.752 -0.001 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.496 -0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.095 -0.001 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.564 -0.001 3 4
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
HS Mercapto radical rSH 1.341   1.340 0.000 1 2
CH2NN diazomethane rCH 1.075   1.075 0.000 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.719 0.000 1 2
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 0.000 1 3
C2H5N Aziridine rCH 1.084   1.084 0.000 3 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.090 0.000 2 7
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
DS Mercapto-d rSD 1.341   1.340 0.000 1 2
SiH2F2 difluorosilane rSiH 1.462   1.462 0.000 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.076 0.000 4 7
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
C6H6 Fulvene rCH 1.080 ±0.005 1.081 0.001 5 11
C3H3NO Oxazole rCH 1.073 ±0.001 1.074 0.001 5 8
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.093 0.001 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.356 0.001 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
CH Methylidyne rCH 1.120   1.121 0.001 1 2
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
BeH beryllium monohydride rBeH 1.343   1.344 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
C2H2 Acetylene rCH 1.063   1.065 0.001 1 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.328 0.002 1 2
BeCl beryllium monochloride rBeCl 1.797   1.799 0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.092 0.002 1 3
C2H3Cl Ethene, chloro- rCH 1.079   1.081 0.002 2 5
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.088 0.002 1 5
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
GeH germylidene rGeH 1.588   1.590 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
CH2NN diazomethane rC=N 1.300   1.302 0.002 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.778 0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 5
AlH aluminum monohydride rAlH 1.648   1.650 0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.003 1 3
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.935 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.003 4 5
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.698 0.003 1 3
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.513 0.003 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.419 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
C2H Ethynyl radical rC#C 1.217   1.220 0.004 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
C3H3NO Oxazole rCO 1.357 ±0.003 1.361 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.082 0.004 3 8
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.946 0.004 1 2
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.333 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.091 0.005 3 5
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.533 0.005 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.431 0.005 1 2
NH Imidogen rNH 1.036   1.041 0.005 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.767 0.005 1 3
OH- hydroxide anion rOH 0.964   0.969 0.005 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.090 0.005 1 5
HO2 Hydroperoxy radical rOH 0.971   0.976 0.005 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.258 0.006 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.751 0.006 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.482 0.006 5 6
CH3NHCH3 Dimethylamine rCH 1.084   1.090 0.006 3 9
CH3CH2O Ethoxy radical rCH 1.086   1.092 0.006 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
DO Hydroxyl-d rDO 0.970   0.976 0.007 1 2
OH Hydroxyl radical rOH 0.970   0.976 0.007 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.376 0.007 1 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.718 0.007 1 5
SiC silicon monocarbide rCSi 1.722   1.729 0.007 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.925 0.007 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.774 0.007 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.482 0.007 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.755 0.008 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.419 0.008 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.358 0.008 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.167 0.008 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.396 0.008 1 4
HOBr Hypobromous acid rOH 0.961   0.970 0.009 1 2
CN Cyano radical rC#N 1.172   1.181 0.009 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.090 0.009 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.449 0.009 1 2
CP Carbon monophosphide rC#P 1.562   1.572 0.009 1 2
ClCN chlorocyanogen rC#N 1.161   1.170 0.009 2 3
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.087 0.009 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.480 0.010 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.657 0.010 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.526 0.010 4 5
C4H8O2 Ethyl acetate rCO 1.345   1.356 0.011 2 3
N3 azide radical rNN 1.181   1.192 0.011 1 2
BN boron nitride rB=N 1.325   1.336 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
H2CS Thioformaldehyde rC=S 1.611   1.622 0.011 1 2
SiN Silicon nitride rSiN 1.575   1.586 0.011 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.236 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.789 0.012 1 4
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
NH2F monofluoroamine rNF 1.433   1.445 0.012 1 2
CS carbon monosulfide rC#S 1.535   1.547 0.012 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.100 0.012 2 7
PN Phosphorus mononitride rP#N 1.491   1.503 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
BS boron sulfide rBS 1.609   1.622 0.013 1 2
C2H2 Acetylene rC#C 1.203   1.215 0.013 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.329 0.013 1 3
HCCl Chloromethylene rCCl 1.696 ±0.003 1.709 0.013 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.143 0.013 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.193 0.013 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.383 0.013 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.215 0.013 2 4
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
CH2NN diazomethane rN=N 1.139   1.153 0.014 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.529 0.014 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.014 1 2
PS phosphorus sulfide rP=S 1.900   1.914 0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.450 0.015 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.413 0.015 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.181 0.015 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
HNCO Isocyanic acid rC=O 1.164   1.179 0.015 3 4
BO boron monoxide rB=O 1.205   1.220 0.015 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.027 0.015 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.218 0.015 2 4
BeS beryllium sulfide rBe=S 1.742   1.757 0.015 1 2
B2 Boron diatomic rBB 1.590   1.605 0.015 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.667 0.015 1 2
CH2CO Ketene rC=O 1.162   1.178 0.016 2 3
O2 Oxygen diatomic rO=O 1.208   1.223 0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.655 0.016 1 2
CCl2 dichloromethylene rCCl 1.711   1.728 0.016 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.423 0.016 2 3
HO2 Hydroperoxy radical rOO 1.331   1.347 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
MgH magnesium monohydride rMgH 1.730   1.746 0.017 1 2
N2 Nitrogen diatomic rN#N 1.098   1.114 0.017 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.946 0.017 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.189 0.017 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.017 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.941 0.017 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.132 0.017 1 2
P2 Phosphorus diatomic rP#P 1.893   1.911 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
C2 Carbon diatomic rC=C 1.243   1.260 0.017 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.411 0.018 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.160 0.018 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.625 0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.943 0.018 1 4
O2+ diatomic oxygen cation rOO 1.116   1.135 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.018 1 3
ClCN chlorocyanogen rCCl 1.629   1.647 0.018 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.725 0.019 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.844 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.348 0.020 1 3
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.079 0.020 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.020 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.174 0.020 1 2
F2O Difluorine monoxide rFO 1.405   1.426 0.021 1 2
AlS Aluminum sulfide rAlS 2.029   2.050 0.021 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.179 0.022 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.373 0.022 1 4
As2 Arsenic diatomic rAs#As 2.103   2.125 0.022 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.089 0.022 1 2
F2 Fluorine diatomic rFF 1.412   1.435 0.023 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
CCl carbon monochloride rCCl 1.649   1.673 0.023 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.521 0.024 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.486 0.024 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.291 0.024 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.531 0.024 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.722 0.024 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.738 0.024 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.491 0.024 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.120 0.025 1 2
C5H8O Cyclopentanone rCC 1.504   1.529 0.025 2 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.955 0.025 2 3
CF Fluoromethylidyne rCF 1.276   1.302 0.026 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.192 0.026 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.190 0.026 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.285 0.027 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.470 0.027 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.322 0.027 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.679 0.027 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.537 0.027 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.801 0.027 1 3
MgCl magnesium monochloride rMgCl 2.199   2.226 0.027 1 2
S2 Sulfur diatomic rS=S 1.889   1.917 0.027 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.081 0.028 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.883 0.028 1 2
C3O2 Carbon suboxide rC=O 1.146   1.174 0.028 2 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.558 0.028 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.684 0.028 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.452 0.028 1 2
PO Phosphorus monoxide rP=O 1.476   1.504 0.028 1 2
PO- phosphorus monoxide anion rOP 1.540   1.569 0.029 1 2
C3O2 Carbon suboxide rC=C 1.251   1.280 0.029 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.382 0.029 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.295 0.031 1 2
CuH Copper monohydride rCuH 1.463   1.494 0.031 1 2
HOBr Hypobromous acid rBrO 1.834   1.865 0.031 2 3
NF nitrogen fluoride rNF 1.317   1.349 0.032 1 2
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.629 0.033 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.445 0.033 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.843 0.033 1 3
BeF Beryllium monofluoride rBeF 1.361   1.394 0.033 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.770 0.034 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.921 0.034 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.629 0.034 1 2
PCl phosphorus chloride rPCl 2.018   2.052 0.034 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.770 0.034 1 2
SSO Disulfur monoxide rS=O 1.456   1.491 0.035 1 2
MgS magnesium sulfide rMgS 2.143   2.178 0.035 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.048 0.036 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.632 0.036 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.928 0.036 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.682 0.036 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.450 0.036 1 2
FO Oxygen monofluoride rFO 1.354   1.391 0.036 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.795 0.037 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.758 0.037 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.750 0.037 1 4
LiOH lithium hydroxide rLiO 1.582   1.618 0.037 1 2
MgOH magnesium hydroxide rMgO 1.767   1.805 0.038 1 2
SiH3F monofluorosilane rSiF 1.595   1.633 0.039 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.605 0.041 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.041 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.041 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.472 0.041 1 2
BeO beryllium oxide rBe=O 1.331   1.372 0.041 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.042 1 2
MgF Magnesium monofluoride rMgF 1.750   1.792 0.042 1 2
AlO Aluminum monoxide rAlO 1.618   1.660 0.042 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.671 0.042 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.684 0.043 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.404 0.043 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.545 0.043 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.634 0.043 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.180 0.044 1 2
SCl sulfur monochloride rSCl 1.975   2.019 0.044 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.033 0.045 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.584 0.045 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.734 0.045 1 2
PF2 Phosphorus difluoride rPF 1.579   1.625 0.045 1 2
SiF silicon monofluoride rSiF 1.604   1.650 0.045 1 2
SF Monosulfur monofluoride rSF 1.599   1.646 0.047 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.657 0.047 1 2
Br2 Bromine diatomic rBrBr 2.281   2.329 0.048 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.634 0.048 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.549 0.049 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.823 0.049 1 2
GeO Germanium monoxide rOGe 1.625   1.674 0.049 1 2
PF phosphorus monofluoride rFP 1.593   1.643 0.050 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.222 0.051 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.979 0.053 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.785 0.054 1 2
BrO Bromine monoxide rOBr 1.718   1.773 0.055 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.461 0.057 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.724 0.058 1 2
MgO magnesium oxide rMgO 1.749   1.808 0.059 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.663 0.060 1 3
GeF Germanium monofluoride rFGe 1.745   1.806 0.061 1 2
Li2 Lithium diatomic rLiLi 2.673   2.739 0.066 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
NaLi lithium sodium rLiNa 2.889   2.956 0.067 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.316 0.074 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.267 0.096 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.763 0.096 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.123 0.121 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.097 0.130 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.435 0.134 1 2
CaCl calcium monochloride rClCa 2.437   2.574 0.137 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.731 0.137 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.114 0.138 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.270 0.230 1 3
C4H10O Methyl propyl ether rCH 1.099   1.419 0.320 1 2
422 molecules.