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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CISD/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
CuF Copper monofluoride rCuF 1.745 ±0.000 1.706 -0.039 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.090 -0.036 3 7
C2H2O2 Ethanedial rCH 1.132   1.096 -0.036 1 3
CuH Copper monohydride rCuH 1.463   1.428 -0.035 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.525 -0.021 1 2
HeH+ Helium hydride cation rHHe 0.790   0.769 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C2H2O2 Ethanedial rCC 1.526   1.508 -0.018 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
CH3CH2CHO Propanal rCH 1.115   1.101 -0.014 3 10
C3H8O2 1,3-Propanediol rOH 0.980   0.966 -0.014 6 8
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
NH3BF3 Amminetrifluoroboron rBN 1.673   1.663 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.083 -0.008 1 2
LiOH lithium hydroxide rOH 0.969   0.961 -0.008 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.083 -0.007 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.322 -0.007 1 2
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
C10H8 Azulene rC:C 1.414   1.409 -0.006 7 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.087 -0.005 2 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.540 -0.004 3 4
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.087 -0.004 3 9
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.088 -0.002 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.100 -0.002 1 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 2 6
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.098 -0.001 1 6
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
CH3NO nitrosomethane rCH 1.094   1.093 -0.001 1 4
C3H3NO Oxazole rCH 1.073 ±0.001 1.073 -0.000 5 8
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
C10H8 Azulene rCH 1.084   1.084 0.000 4 14
CH3NC methyl isocyanide rCH 1.094   1.094 0.000 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.028 0.000 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
C10H8 Azulene rCH 1.080   1.079 0.000 9 17
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.100 0.000 3 8
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
C10H8 Azulene rC:C 1.398   1.399 0.001 1 3
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
C10H8 Azulene rC:C 1.405 ±0.001 1.407 0.002 2 9
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.098 0.002 1 5
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C2H Ethynyl radical rC#C 1.217   1.219 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CH2 Methylene rCH 1.085   1.088 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.087 0.003 1 2
C3H8 Propane rCH 1.096   1.099 0.003 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.475 0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.094 0.004 2 5
B2H6 Diborane rBH 1.320   1.324 0.004 1 3
C10H8 Azulene rCH 1.081   1.085 0.004 1 11
C10H8 Azulene rCH 1.083   1.086 0.004 5 15
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
H2 Hydrogen diatomic rHH 0.741   0.746 0.004 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.067 0.005 4 5
NH2CONH2 Urea rNH 0.998   1.002 0.005 4 8
CH3CH2CHO Propanal rCC 1.509   1.514 0.005 2 3
C4H8O2 Ethyl acetate rCC 1.515   1.520 0.005 5 6
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.005 1 2
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
HClO4 perchloric acid rOH 0.980   0.987 0.007 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.096 0.007 4 10
HCCl Chloromethylene rCH 1.119 ±0.036 1.126 0.007 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.084 0.007 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.085 0.007 3 8
CN Cyano radical rC#N 1.172   1.179 0.007 1 2
CH3CCH propyne rCH 1.060   1.067 0.007 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.093 0.007 3 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.935 0.009 1 2
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.096 0.011 1 5
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.984 0.011 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.097 0.011 1 4
HO2 Hydroperoxy radical rOH 0.971   0.982 0.011 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.543 0.012 1 2
BH3 boron trihydride rBH 1.190   1.202 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
CH3CH2O Ethoxy radical rCH 1.088   1.101 0.013 2 7
C5H8 Ethenylcyclopropane rCC 1.475   1.488 0.013 1 2
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.440 0.014 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.511 0.014 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.494 0.014 1 2
C10H8 naphthalene rC:C 1.410   1.425 0.015 2 3
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
C10H8 Azulene rC:C 1.377   1.393 0.016 5 7
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.483 0.016 1 2
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
C2H2 Acetylene rC#C 1.203   1.219 0.017 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.709 0.017 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.270 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.018 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.493 0.018 1 2
C10H8 Azulene rC:C 1.484   1.502 0.018 7 8
CuO Copper Monoxide rCuO 1.724 ±0.000 1.743 0.018 1 2
C2 Carbon diatomic rC=C 1.243   1.261 0.019 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.714 0.019 1 3
N3 azide radical rNN 1.181   1.200 0.019 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.570 0.019 3 6
C5H6 Propellane rCC 1.525 ±0.002 1.544 0.019 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.019 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.469 0.021 1 2
BN boron nitride rB=N 1.325   1.346 0.021 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.555 0.021 1 2
HNO3 Nitric acid rNO 1.406   1.427 0.021 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
C3H6 Cyclopropane rCC 1.501   1.522 0.021 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.350 0.021 1 4
HOBr Hypobromous acid rOH 0.961   0.982 0.021 1 2
H2Se Hydrogen selenide rSeH 1.460   1.482 0.022 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.343 0.022 1 2
N2 Nitrogen diatomic rN#N 1.098   1.120 0.022 1 2
C3H5 Allyl radical rCH 1.069   1.091 0.022 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.515 0.022 2 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.759 0.023 1 2
NO+ nitric oxide cation rN=O 1.066   1.089 0.023 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.534 0.023 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.777 0.023 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.735 0.024 1 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.351 0.024 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.217 0.025 2 4
C5H8O Cyclopentanone rCC 1.504   1.529 0.025 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.540 0.025 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.446 0.025 1 2
OH Hydroxyl radical rOH 0.970   0.995 0.025 1 2
BO boron monoxide rB=O 1.205   1.230 0.025 1 2
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.371 0.026 2 3
SiH3F monofluorosilane rSiH 1.476   1.502 0.026 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.383 0.026 1 2
SiH2F2 difluorosilane rSiH 1.462   1.488 0.027 1 4
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.199 0.027 1 2
SiH3Cl chlorosilane rSiH 1.475   1.502 0.027 1 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.959 0.027 1 2
CH Methylidyne rCH 1.120   1.148 0.028 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.231 0.028 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.945 0.028 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.537 0.028 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.945 0.029 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.158 0.030 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.445 0.031 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.046 0.031 1 2
CH2CO Ketene rC=O 1.162   1.193 0.031 2 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.401 0.032 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.512 0.032 1 2
BH Boron monohydride rBH 1.232   1.264 0.032 1 2
HS+ sulfur monohydride cation rSH 1.374   1.407 0.032 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.212 0.032 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.741 0.032 1 3
O2+ diatomic oxygen cation rOO 1.116   1.149 0.033 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.448 0.033 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.377 0.033 2 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.810 0.034 1 2
BeO beryllium oxide rBe=O 1.331   1.366 0.035 1 2
B2 Boron diatomic rBB 1.590   1.625 0.035 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.496 0.036 1 2
BeH beryllium monohydride rBeH 1.343   1.379 0.036 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.811 0.037 1 2
C3O2 Carbon suboxide rC=O 1.146   1.184 0.038 2 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.388 0.038 1 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.331 0.039 1 2
As2 Arsenic diatomic rAs#As 2.103   2.142 0.039 1 2
GeH germylidene rGeH 1.588   1.628 0.040 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.637 0.041 2 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.717 0.041 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.567 0.042 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.436 0.043 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.986 0.044 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.359 0.044 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.414 0.044 1 2
OH- hydroxide anion rOH 0.964   1.009 0.045 1 2
GeO Germanium monoxide rOGe 1.625   1.670 0.045 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.752 0.046 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.362 0.046 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.453 0.046 2 3
BF3 Borane, trifluoro- rBF 1.307   1.354 0.047 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.320 0.048 1 2
O2 Oxygen diatomic rO=O 1.208   1.256 0.049 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.324 0.050 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.905 0.050 1 2
LiO lithium oxide rLiO 1.688   1.738 0.050 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.604 0.051 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.928 0.053 1 2
HS Mercapto radical rSH 1.341   1.394 0.053 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.382 0.054 1 3
FO Oxygen monofluoride rFO 1.354   1.410 0.056 1 2
NH2F monofluoroamine rNF 1.433   1.489 0.056 1 2
PH phosphorus monohydride rPH 1.422   1.479 0.057 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.981 0.057 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.446 0.058 1 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.410 0.059 1 4
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.716 0.060 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.565 0.060 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.319 0.061 1 2
HS- mercapto anion rSH 1.343   1.405 0.062 1 2
H2CS Thioformaldehyde rC=S 1.611   1.673 0.062 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.233 0.062 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.794 0.063 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.800 0.064 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.990 0.065 1 4
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.116 0.065 1 2
GeF Germanium monofluoride rFGe 1.745   1.811 0.066 1 2
PN Phosphorus mononitride rP#N 1.491   1.557 0.066 1 2
SiH Silylidyne rSiH 1.520   1.586 0.066 1 2
CS carbon monosulfide rC#S 1.535   1.602 0.067 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.955 0.069 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.716 0.069 1 2
MgH magnesium monohydride rMgH 1.730   1.801 0.071 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.679 0.072 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.520 0.072 5 6
BF Boron monofluoride rBF 1.267 ±0.000 1.339 0.072 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.513 0.073 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.728 0.073 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.726 0.074 1 2
HO2 Hydroperoxy radical rOO 1.331   1.405 0.074 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.741 0.075 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.849 0.075 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.727 0.076 1 2
SiC silicon monocarbide rCSi 1.722   1.798 0.076 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.672 0.077 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.857 0.080 1 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.093 0.081 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.015 0.081 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.892 0.082 1 3
CF Fluoromethylidyne rCF 1.276   1.358 0.082 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.722 0.082 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.163 0.082 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.592 0.083 1 2
F2 Fluorine diatomic rFF 1.412   1.496 0.084 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.436 0.084 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.601 0.085 4 5
AlC Aluminum carbide rC=Al 1.955   2.041 0.086 1 2
NaLi lithium sodium rLiNa 2.889   2.977 0.088 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.836 0.089 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.450 0.089 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.858 0.091 1 4
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.622 0.092 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.360 0.095 1 2
Li2 Lithium diatomic rLiLi 2.673   2.771 0.098 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.862 0.099 1 3
P2 Phosphorus diatomic rP#P 1.893   1.993 0.100 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.271 0.100 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.825 0.104 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.696 0.106 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.867 0.108 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.572 0.110 1 2
SiH3F monofluorosilane rSiF 1.595   1.705 0.110 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.132 0.111 1 2
HOBr Hypobromous acid rBrO 1.834   1.946 0.112 2 3
SiF silicon monofluoride rSiF 1.604   1.717 0.113 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.044 0.115 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.762 0.116 1 2
AlN Aluminum nitride rN#Al 1.786   1.904 0.118 1 2
PO Phosphorus monoxide rP=O 1.476   1.598 0.122 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.202 0.125 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.840 0.127 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.293 0.127 1 2
PF2 Phosphorus difluoride rPF 1.579   1.707 0.128 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.727 0.131 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.823 0.134 1 2
Si2 Silicon diatomic rSiSi 2.246   2.380 0.134 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.432 0.137 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.564 0.140 1 2
PO- phosphorus monoxide anion rOP 1.540   1.682 0.142 1 2
SF Monosulfur monofluoride rSF 1.599   1.744 0.145 1 2
CCl2 dichloromethylene rCCl 1.711   1.857 0.146 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.590 0.147 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.242 0.147 1 2
As4 Arsenic tetramer rAsAs 2.435   2.584 0.149 1 2
PS phosphorus sulfide rP=S 1.900   2.050 0.150 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.735 0.150 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.848 0.151 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.780 0.152 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.653 0.153 1 2
SO Sulfur monoxide rS=O 1.481   1.634 0.153 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.566 0.153 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.318 0.154 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.702 0.157 1 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.854 0.158 1 2
BrO Bromine monoxide rOBr 1.718   1.876 0.158 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.193 0.160 1 4
KBr Potassium Bromide rKBr 2.821 ±0.000 2.981 0.160 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.217 0.166 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.821 0.166 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.409 0.167 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.706 0.167 1 5
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.993 0.168 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.882 0.168 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.773 0.170 1 3
SSO Disulfur monoxide rS=O 1.456   1.629 0.173 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.770 0.174 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.819 0.178 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.312 0.182 1 2
S2 Sulfur diatomic rS=S 1.889   2.074 0.185 1 2
SSO Disulfur monoxide rS=S 1.884   2.073 0.189 2 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.346 0.189 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.862 0.196 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.264 0.197 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.499 0.197 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.263 0.202 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.212 0.210 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.268 0.214 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.829 0.218 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.278 0.219 1 3
Br2 Bromine diatomic rBrBr 2.281   2.501 0.220 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.651 0.220 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.246 0.233 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.371 0.235 1 2
SCl sulfur monochloride rSCl 1.975   2.211 0.236 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.840 0.247 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.245 0.257 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.160 0.269 1 2
CaO Calcium monoxide rOCa 1.822   2.146 0.324 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.742 0.328 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.743 0.339 1 4
C4H10O Methyl propyl ether rCH 1.099   1.446 0.347 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.418 0.378 1 3
358 molecules.