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Average Bond Length Differences by Model Chemistry

Calculated at CCD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.007 -0.070 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.414 -0.053 1 2
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.740 -0.035 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.092 -0.034 3 7
C2H Ethynyl radical rC#C 1.217   1.184 -0.033 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.485 -0.031 4 5
NH2F monofluoroamine rNF 1.433   1.405 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
C3H8O2 1,3-Propanediol rOH 0.980   0.956 -0.024 6 8
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.023 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.992 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.308 -0.021 1 4
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.133 -0.021 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.301 -0.019 1 2
CuH Copper monohydride rCuH 1.463   1.443 -0.019 1 2
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.019 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.636 -0.019 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.093 -0.018 3 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.277 -0.015 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
C9H8 Indene rCC 1.415 ±0.170 1.401 -0.014 1 2
BN boron nitride rB=N 1.325   1.311 -0.014 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.336 -0.014 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.384 -0.014 1 3
HClO4 perchloric acid rOH 0.980   0.967 -0.013 3 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.357 -0.013 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.961 -0.013 1 2
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.195 -0.012 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.513 -0.012 1 3
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
SiC silicon monocarbide rCSi 1.722   1.711 -0.011 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.585 -0.011 2 5
O2+ diatomic oxygen cation rOO 1.116   1.106 -0.010 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.463 -0.010 1 3
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
BeO beryllium oxide rBe=O 1.331   1.321 -0.010 1 2
F2 Fluorine diatomic rFF 1.412   1.402 -0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.192 -0.010 2 4
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
N3 azide radical rNN 1.181   1.172 -0.009 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.406 -0.009 1 2
PO Phosphorus monoxide rP=O 1.476   1.467 -0.009 1 2
C10H8 Azulene rC:C 1.414   1.406 -0.008 7 9
CH2O2 Dioxirane rCO 1.388 ±0.004 1.380 -0.008 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.600 -0.007 1 2
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.112 -0.007 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.911 -0.007 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.645 -0.007 1 2
CH2NN diazomethane rN=N 1.139   1.133 -0.006 2 3
BO boron monoxide rB=O 1.205   1.198 -0.006 1 2
LiOH lithium hydroxide rLiO 1.582   1.575 -0.006 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.351 -0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.911 -0.006 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.338 -0.006 2 3
SiH3Cl chlorosilane rSiH 1.475   1.469 -0.006 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.364 -0.006 1 5
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
SiH3F monofluorosilane rSiH 1.476   1.471 -0.006 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.520 -0.005 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.438 -0.005 1 2
HO2 Hydroperoxy radical rOH 0.971   0.966 -0.005 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.530 -0.005 1 2
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
NO+ nitric oxide cation rN=O 1.066   1.061 -0.005 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.731 -0.005 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.312 -0.004 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.176 -0.004 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.004 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.311 -0.004 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.500 -0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.476 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
H2CSe Selenoformaldehyde rC=Se 1.753   1.749 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.643 -0.004 1 2
CH2CO Ketene rC=O 1.162   1.158 -0.004 2 3
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.550 -0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.088 -0.003 3 9
C4H8O2 Ethyl acetate rC=O 1.203   1.200 -0.003 2 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.089 -0.003 2 7
SiS silicon monosulfide rSiS 1.929 ±0.000 1.927 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.003 1 2
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.170 -0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
HeH+ Helium hydride cation rHHe 0.790   0.788 -0.002 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.446 -0.002 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.002 1 3
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
OH Hydroxyl radical rOH 0.970   0.968 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.127 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.956 -0.001 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.461 -0.001 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.509 -0.001 1 2
PN Phosphorus mononitride rP#N 1.491   1.490 -0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.191 -0.001 2 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.101 -0.001 1 6
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.460 0.000 1 2
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
HOBr Hypobromous acid rOH 0.961   0.961 0.000 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.497 0.000 1 2
SiH2F2 difluorosilane rSiH 1.462   1.461 0.000 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.021 0.000 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.421 0.000 1 2
C2H2O2 Ethanedial rCC 1.526   1.526 0.000 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.330 0.001 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.415 0.001 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.094 0.001 4 8
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.259 0.001 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.427 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
C10H8 Azulene rC:C 1.398   1.399 0.001 1 3
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.346 0.001 2 3
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
C3H8 Propane rCH 1.096   1.097 0.001 1 4
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.713 0.001 1 5
HI Hydrogen iodide rHI 1.609 ±0.000 1.611 0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.144 0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
PH phosphorus monohydride rPH 1.422   1.424 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.101 0.002 1 6
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.330 0.002 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.407 0.002 2 9
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.566 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
C4H8 cyclobutane rCH 1.093   1.096 0.002 1 5
LiO lithium oxide rLiO 1.688   1.691 0.002 1 2
CH2NN diazomethane rCH 1.075   1.077 0.002 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
H2Se Hydrogen selenide rSeH 1.460   1.463 0.003 1 2
P2 Phosphorus diatomic rP#P 1.893   1.896 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.103 0.003 3 8
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
GeO Germanium monoxide rOGe 1.625   1.628 0.003 1 2
HS- mercapto anion rSH 1.343   1.346 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.410 0.003 2 3
C4H8 cyclobutane rCH 1.091   1.094 0.003 1 6
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.598 0.004 1 2
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.330 0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.696 0.004 1 2
C2H2 Acetylene rC#C 1.203   1.206 0.004 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.771 0.004 1 4
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.100 0.004 1 5
C10H8 Azulene rCH 1.084   1.088 0.004 4 14
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C10H8 Azulene rCH 1.080   1.083 0.004 9 17
BF3 Borane, trifluoro- rBF 1.307   1.311 0.004 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 2 6
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.077 0.004 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 4 7
SeO Selenium monoxide rSeO 1.639 ±0.001 1.644 0.004 1 2
CH2NN diazomethane rC=N 1.300   1.304 0.004 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.096 0.004 3 6
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.097 0.005 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.750 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.005 1 3
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
MgH magnesium monohydride rMgH 1.730   1.735 0.005 1 2
BH Boron monohydride rBH 1.232   1.238 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.172 0.006 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.430 0.006 1 2
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.938 0.006 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.701 0.006 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.136 0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.783 0.006 1 4
CH3CH2CHO Propanal rCC 1.509   1.515 0.006 2 3
CH Methylidyne rCH 1.120   1.126 0.006 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.095 0.006 4 10
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.092 0.006 1 5
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.420 0.006 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.517 0.006 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.019 0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.948 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.832 0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
HCCl Chloromethylene rCCl 1.696 ±0.003 1.703 0.007 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.517 0.007 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
NH3BF3 Amminetrifluoroboron rBN 1.673   1.681 0.008 1 2
PO- phosphorus monoxide anion rOP 1.540   1.548 0.008 1 2
C10H8 Azulene rCH 1.081   1.089 0.008 1 11
C10H8 Azulene rCH 1.083   1.090 0.008 5 15
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.103 0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.086 0.008 3 8
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.092 0.008 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.933 0.008 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.009 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.771 0.009 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.422 0.009 1 2
C3O2 Carbon suboxide rC=O 1.146   1.155 0.009 2 4
SSO Disulfur monoxide rS=O 1.456   1.465 0.009 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.484 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.094 0.009 1 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
GeH germylidene rGeH 1.588   1.598 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.252 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.096 0.010 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.061 0.010 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.043 0.010 1 4
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.276 0.012 1 2
SSO Disulfur monoxide rS=S 1.884   1.896 0.012 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.936 0.012 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.095 0.014 1 2
C10H8 naphthalene rC:C 1.410   1.424 0.014 2 3
SO Sulfur monoxide rS=O 1.481   1.495 0.014 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.102 0.014 2 7
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
SiH3F monofluorosilane rSiF 1.595   1.609 0.015 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.869 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.508 0.015 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.015 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.667 0.015 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.151 0.015 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.530 0.015 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.186 0.015 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.762 0.015 1 3
SiF silicon monofluoride rSiF 1.604   1.620 0.016 1 2
C10H8 Azulene rC:C 1.377   1.393 0.016 5 7
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.078 0.016 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.513 0.016 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.517 0.017 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.312 0.017 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.448 0.017 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.659 0.018 1 3
C10H8 Azulene rC:C 1.484   1.502 0.018 7 8
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.664 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.018 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.085 0.018 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
PF2 Phosphorus difluoride rPF 1.579   1.598 0.018 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.949 0.019 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.615 0.019 1 3
AlC Aluminum carbide rC=Al 1.955   1.974 0.019 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.829 0.019 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.986 0.019 1 2
S2 Sulfur diatomic rS=S 1.889   1.909 0.020 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.086 0.020 1 4
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.718 0.020 1 3
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.726 0.020 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.795 0.020 1 2
As2 Arsenic diatomic rAs#As 2.103   2.124 0.022 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.908 0.022 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.676 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.567 0.022 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.023 1 2
B2 Boron diatomic rBB 1.590   1.613 0.023 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.026 0.024 1 2
HOBr Hypobromous acid rBrO 1.834   1.858 0.024 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.610 0.025 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.564 0.025 1 5
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.001 0.025 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.025 1 2
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.328 0.026 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.085 0.027 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.431 0.027 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.624 0.028 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.741 0.028 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.194 0.028 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
CaO Calcium monoxide rOCa 1.822   1.851 0.029 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.193 0.029 1 2
C5H8O Cyclopentanone rCC 1.504   1.534 0.030 2 3
As4 Arsenic tetramer rAsAs 2.435   2.465 0.030 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.686 0.030 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.746 0.032 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.087 0.033 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.535 0.033 1 2
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
AlN Aluminum nitride rN#Al 1.786   1.821 0.034 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.927 0.036 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.757 0.036 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.391 0.039 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.798 0.039 1 2
Br2 Bromine diatomic rBrBr 2.281   2.321 0.040 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.669 0.041 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.054 0.041 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.707 0.042 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.178 0.042 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.775 0.044 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.655 0.045 1 2
GeF Germanium monofluoride rFGe 1.745   1.793 0.048 1 2
SCl sulfur monochloride rSCl 1.975   2.024 0.048 1 2
BrO Bromine monoxide rOBr 1.718   1.766 0.048 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.100 0.049 1 2
NaLi lithium sodium rLiNa 2.889   2.938 0.049 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.037 0.049 1 2
CaCl calcium monochloride rClCa 2.437   2.486 0.050 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.656 0.053 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.649 0.055 1 2
Cu2 Copper diatomic rCuCu 2.220   2.277 0.057 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.600 0.070 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.258 0.218 1 3
C4H10O Methyl propyl ether rCH 1.099   1.406 0.307 1 2
362 molecules.