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Average Bond Length Differences by Model Chemistry

Calculated at CID/3-21G

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
CuF Copper monofluoride rCuF 1.745 ±0.000 1.627 -0.118 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.710 -0.064 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
CuH Copper monohydride rCuH 1.463   1.419 -0.044 1 2
LiOH lithium hydroxide rLiO 1.582   1.538 -0.043 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.887 -0.039 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
LiF lithium fluoride rLiF 1.564 ±0.000 1.526 -0.038 1 2
C2H2O2 Ethanedial rCH 1.132   1.095 -0.037 1 3
GeF Germanium monofluoride rFGe 1.745   1.712 -0.033 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
C2H Ethynyl radical rC#C 1.217   1.194 -0.023 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.086 -0.019 1 7
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.712 -0.019 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.092 -0.019 3 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.310 -0.019 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.082 -0.017 1 6
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.695 -0.016 1 5
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.334 -0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.522 -0.014 1 5
CH3CHO Acetaldehyde rCH 1.114   1.100 -0.014 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
CH3ONO Methyl nitrite rCH 1.102   1.089 -0.013 1 4
C6H5OCH3 Anisole rCO 1.399   1.386 -0.013 1 7
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
LiNH2 lithium amide rLiN 1.736 ±0.003 1.725 -0.011 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.764 -0.011 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.080 -0.011 1 2
C2H2O2 Ethanedial rCC 1.526   1.516 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.010 1 2
C10H8 Azulene rC:C 1.414   1.405 -0.009 7 9
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.084 -0.008 2 7
C6H6 Fulvene rC=C 1.355 ±0.004 1.347 -0.008 3 5
HeH+ Helium hydride cation rHHe 0.790   0.782 -0.008 1 2
Si2 Silicon diatomic rSiSi 2.246   2.239 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.088 -0.007 2 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.085 -0.006 3 9
LiO lithium oxide rLiO 1.688   1.682 -0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.331 -0.006 1 2
C10H8 Azulene rC:C 1.398   1.392 -0.006 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 4
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 2 6
CH3ONO Methyl nitrite rCH 1.090   1.085 -0.005 1 3
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
C3H3NO Oxazole rCH 1.075 ±0.001 1.070 -0.005 4 7
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.702 -0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.098 -0.004 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.087 -0.004 2 5
C3H4 cyclopropene rCH 1.088   1.084 -0.004 1 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.069 -0.004 5 8
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
C10H8 Azulene rCH 1.080   1.076 -0.004 9 17
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.662 -0.003 1 2
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.096 -0.003 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.112 -0.003 1 2
C10H8 Azulene rCH 1.084   1.081 -0.003 4 14
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C6H6 Fulvene rCH 1.080 ±0.005 1.078 -0.002 5 11
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
CH3CHS Thioacetaldehyde rCH 1.089   1.087 -0.002 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
C3H4 cyclopropene rCH 1.072   1.070 -0.002 2 4
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
CH3NO nitrosomethane rCH 1.092   1.091 -0.001 1 5
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.735 -0.001 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.979 -0.001 6 8
C10H8 Azulene rC:C 1.405 ±0.001 1.404 0.000 2 9
C6H6 Fulvene rCH 1.078 ±0.005 1.078 0.000 3 9
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.096 0.000 1 5
CH2NN diazomethane rCH 1.075   1.076 0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.545 0.001 3 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.468 0.001 1 2
C10H8 Azulene rCH 1.081   1.083 0.001 1 11
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
C10H8 Azulene rCH 1.083   1.084 0.002 5 15
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.089 0.003 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.122 0.003 1 3
C2H5I Ethyl iodide rHC 1.093   1.096 0.003 2 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
LiOH lithium hydroxide rOH 0.969   0.973 0.004 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.484 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
GeO Germanium monoxide rOGe 1.625   1.629 0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
OCSe Carbonyl selenide rC=O 1.159   1.163 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.082 0.004 3 8
CH3I methyl iodide rCH 1.084 ±0.003 1.089 0.005 1 3
C2 Carbon diatomic rC=C 1.243   1.247 0.005 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.165 0.005 2 3
CHONH2 formamide rNH 1.001   1.006 0.005 3 6
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.085 0.005 1 9
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.091 0.005 3 5
C2H2 Acetylene rC#C 1.203   1.208 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.035 0.006 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.259 0.006 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
BN boron nitride rB=N 1.325   1.332 0.007 1 2
CH2NN diazomethane rC=N 1.300   1.307 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
CHONH2 formamide rNH 1.001   1.009 0.008 3 5
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.093 0.008 1 5
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
C10H8 Azulene rC:C 1.377   1.385 0.008 5 7
CH2NN diazomethane rN=N 1.139   1.148 0.009 2 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.338 0.009 1 4
CH3CH2O Ethoxy radical rCH 1.088   1.097 0.009 2 7
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.783 0.009 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.484 0.009 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.520 0.010 2 3
CH3CH2CHO Propanal rCC 1.509   1.520 0.011 2 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.361 0.011 1 4
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.178 0.012 2 3
C4H8O2 Ethyl acetate rCC 1.515   1.527 0.012 5 6
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.484 0.014 1 5
C4H8O2 Ethyl acetate rC=O 1.203   1.217 0.014 2 4
N3 azide radical rNN 1.181   1.196 0.014 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.671 0.015 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
C3O2 Carbon suboxide rC=C 1.251   1.266 0.015 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.546 0.015 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.689 0.016 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.188 0.016 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.386 0.016 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
SiH2F2 difluorosilane rSiH 1.462   1.478 0.017 1 4
C6H5OCH3 Anisole rCO 1.433   1.450 0.017 7 8
CH3CH2CHO Propanal rCC 1.523   1.540 0.017 1 2
SiH3F monofluorosilane rSiH 1.476   1.494 0.018 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.672 0.018 1 2
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
HClO4 perchloric acid rOH 0.980   0.999 0.019 3 6
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.340 0.019 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.086 0.020 1 4
CH2CO Ketene rC=O 1.162   1.182 0.020 2 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.875 0.020 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.492 0.021 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.545 0.021 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.447 0.021 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.238 0.021 2 5
HO2 Hydroperoxy radical rOH 0.971   0.994 0.023 1 3
BH Boron monohydride rBH 1.232   1.256 0.024 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.500 0.024 5 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.777 0.024 1 2
HS+ sulfur monohydride cation rSH 1.374   1.399 0.024 1 2
C10H8 Azulene rC:C 1.484   1.508 0.024 7 8
SiH4 Silane rSiH 1.480 ±0.000 1.504 0.024 1 2
CH Methylidyne rCH 1.120   1.144 0.024 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.720 0.025 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.553 0.025 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.495 0.025 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.518 0.025 2 3
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.998 0.025 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.530 0.025 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.485 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
BO boron monoxide rB=O 1.205   1.230 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.535 0.026 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.424 0.026 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.371 0.027 2 3
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.353 0.027 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.719 0.027 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.372 0.027 2 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.385 0.027 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.592 0.027 3 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.553 0.028 1 3
FO Oxygen monofluoride rFO 1.354   1.382 0.028 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.553 0.028 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
HOI Hypoiodous acid rOH 0.967 ±0.008 0.996 0.029 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.346 0.030 1 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
H2O Water rOH 0.958 ±0.000 0.988 0.030 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.565 0.031 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.841 0.031 1 3
TeO Tellurium monoxide rO=Te 1.825   1.856 0.031 1 2
BF3 Borane, trifluoro- rBF 1.307   1.338 0.031 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.402 0.033 1 5
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.362 0.033 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.508 0.033 1 2
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.177 0.035 1 3
HOBr Hypobromous acid rOH 0.961   0.996 0.035 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.550 0.035 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.451 0.036 1 2
CH3ONO Methyl nitrite rCO 1.437   1.473 0.036 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.547 0.037 1 2
C5H8O Cyclopentanone rCC 1.504   1.541 0.037 2 3
H2Se Hydrogen selenide rSeH 1.460   1.498 0.038 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.389 0.038 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.221 0.039 6 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.332 0.040 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.242 0.040 2 4
OH Hydroxyl radical rOH 0.970   1.010 0.040 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.648 0.041 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.055 0.041 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.489 0.041 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.958 0.041 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.717 0.041 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.356 0.041 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.958 0.042 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.596 0.043 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.223 0.043 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.548 0.044 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.683 0.044 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.437 0.044 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.976 0.044 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.311 0.045 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.319 0.045 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.975 0.045 2 3
PH phosphorus monohydride rPH 1.422   1.468 0.045 1 2
HS Mercapto radical rSH 1.341   1.386 0.046 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.553 0.046 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.461 0.047 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.637 0.047 1 2
F2 Fluorine diatomic rFF 1.412   1.459 0.047 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.455 0.048 2 3
NH2F monofluoroamine rNF 1.433   1.481 0.048 1 2
SiF silicon monofluoride rSiF 1.604   1.653 0.048 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.757 0.048 1 3
GeH germylidene rGeH 1.588   1.637 0.049 1 2
HNO3 Nitric acid rNO 1.406   1.456 0.050 1 2
CF Fluoromethylidyne rCF 1.276   1.326 0.050 1 2
SiH Silylidyne rSiH 1.520   1.570 0.050 1 2
H2CS Thioformaldehyde rC=S 1.611   1.661 0.050 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.472 0.051 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.926 0.051 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.697 0.051 1 2
CS carbon monosulfide rC#S 1.535   1.587 0.052 1 2
CH3ONO Methyl nitrite rNO 1.398   1.450 0.052 2 6
CH2O2 Dioxirane rOO 1.516 ±0.003 1.568 0.052 4 5
SbH3 Stibine rSbH 1.700 ±0.000 1.752 0.052 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.742 0.053 1 2
HS- mercapto anion rSH 1.343   1.397 0.054 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.564 0.054 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.707 0.056 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.998 0.056 1 2
SiH3F monofluorosilane rSiF 1.595   1.651 0.057 1 2
Li2 Lithium diatomic rLiLi 2.673   2.731 0.058 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.050 0.058 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.780 0.059 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.716 0.061 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.670 0.061 1 2
PN Phosphorus mononitride rP#N 1.491   1.552 0.061 1 2
MgH magnesium monohydride rMgH 1.730   1.792 0.062 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.658 0.062 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.711 0.064 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.717 0.065 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.989 0.065 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.506 0.066 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.002 0.067 1 2
PF2 Phosphorus difluoride rPF 1.579   1.647 0.067 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.993 0.068 1 4
IF Iodine monofluoride rFI 1.910   1.978 0.069 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.457 0.069 1 4
CH3I methyl iodide rCI 2.136 ±0.002 2.206 0.070 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.667 0.071 2 5
MgH+ magnesium monohydride cation rMgH 1.652   1.723 0.071 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.830 0.071 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.330 0.072 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.849 0.072 1 4
HOBr Hypobromous acid rBrO 1.834   1.906 0.072 2 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.434 0.073 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.244 0.073 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.231 0.074 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.125 0.074 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.669 0.075 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.962 0.075 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.009 0.075 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.071 0.077 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.790 0.077 1 4
As2 Arsenic diatomic rAs#As 2.103   2.180 0.078 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.541 0.079 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.527 0.079 5 6
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.581 0.079 1 2
O2+ diatomic oxygen cation rOO 1.116   1.196 0.080 1 2
SiC silicon monocarbide rCSi 1.722   1.803 0.082 1 2
AlC Aluminum carbide rC=Al 1.955   2.037 0.082 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.669 0.083 1 3
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.059 0.085 1 2
HO2 Hydroperoxy radical rOO 1.331   1.416 0.086 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.098 0.086 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.259 0.088 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.480 0.088 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.169 0.088 1 2
P2 Phosphorus diatomic rP#P 1.893   1.982 0.089 1 2
AlN Aluminum nitride rN#Al 1.786   1.876 0.089 1 2
O2 Oxygen diatomic rO=O 1.208   1.298 0.090 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.363 0.091 1 2
PO Phosphorus monoxide rP=O 1.476   1.568 0.092 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.593 0.093 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.632 0.093 1 5
SF Monosulfur monofluoride rSF 1.599   1.693 0.094 1 2
OH- hydroxide anion rOH 0.964   1.058 0.094 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.023 0.094 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.447 0.094 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.562 0.096 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.642 0.097 1 4
BrO Bromine monoxide rOBr 1.718   1.816 0.098 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.120 0.100 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.077 0.101 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.544 0.101 1 2
NaLi lithium sodium rLiNa 2.889   2.991 0.102 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.874 0.107 1 4
PO- phosphorus monoxide anion rOP 1.540   1.653 0.113 1 2
SO Sulfur monoxide rS=O 1.481   1.596 0.114 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.772 0.117 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.541 0.117 1 2
IO Iodine monoxide rIO 1.868 ±0.004 1.986 0.118 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.534 0.121 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.719 0.123 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.201 0.123 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.728 0.125 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.753 0.125 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.429 0.134 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.831 0.134 1 3
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.305 0.141 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.782 0.141 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.906 0.144 1 3
SSO Disulfur monoxide rS=O 1.456   1.601 0.145 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.894 0.147 1 3
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.580 0.148 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.183 0.150 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.681 0.151 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.251 0.156 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.587 0.156 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.654 0.157 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.291 0.161 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.212 0.161 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.405 0.163 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.331 0.165 1 2
CCl2 dichloromethylene rCCl 1.711   1.885 0.174 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.715 0.178 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.481 0.179 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 2.007 0.182 1 2
As4 Arsenic tetramer rAsAs 2.435   2.622 0.187 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.259 0.192 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.888 0.192 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.805 0.194 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.256 0.195 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.356 0.199 1 2
S2 Sulfur diatomic rS=S 1.889   2.095 0.206 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.208 0.206 1 2
SSO Disulfur monoxide rS=S 1.884   2.093 0.209 2 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.877 0.211 1 2
PS phosphorus sulfide rP=S 1.900   2.121 0.221 1 2
CaO Calcium monoxide rOCa 1.822   2.044 0.222 1 2
SCl sulfur monochloride rSCl 1.975   2.197 0.222 1 2
Br2 Bromine diatomic rBrBr 2.281   2.504 0.223 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.195 0.228 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.549 0.229 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.706 0.237 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.379 0.243 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.298 0.244 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.959 0.245 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.660 0.246 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.657 0.253 1 4
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.273 0.261 1 2
CaCl calcium monochloride rClCa 2.437   2.699 0.262 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.327 0.268 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.865 0.272 1 2
I2 Iodine diatomic rII 2.665   2.938 0.272 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.265 0.277 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.195 0.303 1 2
C4H10O Methyl propyl ether rCH 1.099   1.450 0.351 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.396 0.356 1 3
419 molecules.