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Average Bond Length Differences by Model Chemistry

Calculated at PBEPBEultrafine/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.110 -0.420 5 13
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.220 -0.044 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.104 -0.022 3 7
CaH Calcium monohydride rCaH 2.003 ±0.000 1.983 -0.019 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.283 -0.019 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.759 -0.017 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.915 -0.011 1 2
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.589 -0.004 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.326 -0.003 1 4
CH3CH2CH2CH3 Butane rCH 1.117   1.114 -0.003 1 5
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.413 -0.002 1 2
C2H2O2 Ethanedial rCH 1.132   1.130 -0.002 1 3
LiOH lithium hydroxide rOH 0.969   0.967 -0.002 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.103 -0.002 1 7
CrH Chromium hydride rHCr 1.655 ±0.001 1.654 -0.001 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.595 -0.001 2 5
C10H8 Azulene rC:C 1.414   1.414 0.000 7 9
C4H8O2 Ethyl acetate rCC 1.515   1.516 0.001 5 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.527 0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.525 0.002 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.414 0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.102 0.003 1 6
CH3CH2CH2CH3 Butane rCC 1.531   1.534 0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.512 0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.550 0.004 1 2
CH3CH2CHO Propanal rCH 1.103   1.108 0.005 1 6
C3H3NO Oxazole rCO 1.370 ±0.002 1.376 0.006 1 5
HO2 Hydroperoxy radical rOO 1.331   1.337 0.007 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.517 0.007 2 3
C2H Ethynyl radical rC#C 1.217   1.224 0.008 1 2
C10H8 Azulene rC:C 1.398   1.406 0.008 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.413 0.009 2 9
C8H8 cubane rCH 1.097   1.106 0.009 1 9
NH4+ ammonium cation rHN 1.029 ±0.000 1.038 0.009 1 2
CaO Calcium monoxide rOCa 1.822   1.831 0.009 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.367 0.009 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.507 0.010 1 2
O2+ diatomic oxygen cation rOO 1.116   1.126 0.010 1 2
B2H6 Diborane rBH 1.200   1.210 0.010 1 5
LiNH2 lithium amide rLiN 1.736 ±0.003 1.746 0.010 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.764 0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.116 0.011 2 8
CH3CH2OH Ethanol rCH 1.098   1.109 0.011 1 6
FO Oxygen monofluoride rFO 1.354   1.365 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
CH3CH2CHO Propanal rCH 1.096   1.107 0.011 1 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.102 0.011 3 9
HOCl hypochlorous acid rOH 0.973 ±0.002 0.985 0.012 1 2
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.166 0.012 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.102 0.012 1 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.104 0.012 2 7
CH2 Methylene rCH 1.085   1.098 0.013 1 2
LiOH lithium hydroxide rLiO 1.582   1.594 0.013 1 2
CH2NH Methanimine rCH 1.103   1.116 0.013 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.031 0.013 2 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.334 0.013 1 2
C3H6 Cyclopropane rCC 1.501   1.514 0.013 1 2
CH3CCH propyne rCH 1.096   1.109 0.013 1 5
NO+ nitric oxide cation rN=O 1.066   1.079 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.421 0.014 2 3
CH2CO Ketene rCH 1.083   1.096 0.014 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.104 0.014 1 4
N3 azide radical rNN 1.181   1.195 0.014 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.267 0.014 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.108 0.015 4 8
OCSe Carbonyl selenide rC=Se 1.709   1.724 0.015 1 3
CN Cyano radical rC#N 1.172   1.187 0.015 1 2
CH3NO nitrosomethane rCH 1.094   1.109 0.015 1 4
F2 Fluorine diatomic rFF 1.412   1.427 0.015 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.902 0.015 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.109 0.015 4 10
CH3CHS Thioacetaldehyde rCH 1.098   1.113 0.015 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.105 0.015 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.240 0.016 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.097 0.016 2 5
O2 Oxygen diatomic rO=O 1.208   1.223 0.016 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.131 0.016 1 2
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
C4H8 cyclobutane rCH 1.093   1.109 0.016 1 5
C2H2 Acetylene rCH 1.063   1.079 0.016 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.107 0.016 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.108 0.016 4 11
BO boron monoxide rB=O 1.205   1.221 0.016 1 2
C3H8 Propane rCH 1.096   1.112 0.016 1 4
BN boron nitride rB=N 1.325   1.342 0.017 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.492 0.017 1 2
C3H6 Cyclopropane rCH 1.083   1.100 0.017 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.220 0.017 2 4
C10H8 Azulene rCH 1.080   1.097 0.017 9 17
C10H8 Azulene rCH 1.084   1.101 0.017 4 14
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
H2CS Thioformaldehyde rC=S 1.611   1.628 0.017 1 2
C2H2 Acetylene rC#C 1.203   1.220 0.017 1 2
B2H6 Diborane rBH 1.320   1.337 0.017 1 3
C4H8 cyclobutane rCH 1.091   1.108 0.017 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.109 0.018 2 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.146 0.018 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.347 0.018 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.713 0.018 1 3
N2 Nitrogen diatomic rN#N 1.098   1.116 0.018 1 2
CHONH2 formamide rNH 1.001   1.019 0.018 3 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.935 0.018 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.103 0.018 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.121 0.019 1 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.019 1 2
CH3NO nitrosomethane rCH 1.092   1.111 0.019 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.033 0.019 1 2
CH3CCH propyne rCH 1.060   1.079 0.019 3 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.111 0.019 3 6
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.370 0.019 1 4
CH4 Methane rCH 1.087 ±0.001 1.106 0.019 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.108 0.019 4 10
H2O Water rOH 0.958 ±0.000 0.977 0.019 1 2
CH3CH2CHO Propanal rCH 1.115   1.134 0.019 3 10
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.500 0.020 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.093 0.020 5 8
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.119 0.020 2 6
C10H8 Azulene rC:C 1.484   1.504 0.020 7 8
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.119 0.020 1 6
CH3CHO Acetaldehyde rCH 1.086   1.106 0.020 2 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.712 0.020 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.312 0.020 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.212 0.020 2 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.555 0.020 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.095 0.020 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.095 0.020 4 7
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.111 0.020 1 2
CH3CH2OH Ethanol rCH 1.088   1.108 0.020 1 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.347 0.021 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.366 0.021 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.103 0.021 1 4
NH3BF3 Amminetrifluoroboron rBN 1.673   1.694 0.021 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.139 0.021 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.121 0.021 3 8
C3H4 cyclopropene rCH 1.088   1.109 0.021 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.109 0.021 4 6
CHONH2 formamide rNH 1.001   1.022 0.021 3 5
CH3CHO Acetaldehyde rCH 1.114   1.135 0.021 1 4
C10H8 Azulene rCH 1.083   1.104 0.021 5 15
C2H2+ acetylene cation rCH 1.077 ±0.005 1.098 0.021 1 3
C10H8 Azulene rCH 1.081   1.103 0.021 1 11
CH3Br methyl bromide rCH 1.082 ±0.001 1.104 0.021 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.107 0.021 1 5
HeH+ Helium hydride cation rHHe 0.790   0.811 0.021 1 2
C3H4 cyclopropene rCH 1.072   1.094 0.022 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.099 0.022 2 5
HS+ sulfur monohydride cation rSH 1.374   1.396 0.022 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.956 0.022 1 2
CF Fluoromethylidyne rCF 1.276   1.298 0.022 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.383 0.022 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.100 0.022 3 8
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.107 0.022 2 4
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.119 0.023 1 5
C10H8 Azulene rC:C 1.377   1.400 0.023 5 7
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.965 0.023 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.115 0.023 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.576 0.023 1 2
OH Hydroxyl radical rOH 0.970   0.993 0.023 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.671 0.024 1 2
HOBr Hypobromous acid rOH 0.961   0.985 0.024 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.113 0.024 1 4
BH3 boron trihydride rBH 1.190   1.214 0.024 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.353 0.024 1 3
HO2 Hydroperoxy radical rOH 0.971   0.995 0.025 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.792 0.025 1 4
NaLi lithium sodium rLiNa 2.889   2.914 0.025 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.950 0.025 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.620 0.025 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.440 0.025 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.447 0.026 1 2
BF3 Borane, trifluoro- rBF 1.307   1.333 0.026 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.702 0.026 1 2
C2 Carbon diatomic rC=C 1.243   1.269 0.026 1 2
C2H3 vinyl rCH 1.085   1.111 0.026 2 4
SiC silicon monocarbide rCSi 1.722   1.748 0.026 1 2
NH2CONH2 Urea rNH 0.998   1.024 0.027 4 8
H2Se Hydrogen selenide rSeH 1.460   1.487 0.027 1 2
BeH beryllium monohydride rBeH 1.343   1.370 0.027 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.507 0.027 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.476 0.027 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.120 0.027 1 3
H2 Hydrogen diatomic rHH 0.741   0.769 0.028 1 2
BeO beryllium oxide rBe=O 1.331   1.359 0.028 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.680 0.028 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.295 0.028 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.303 0.028 1 2
PN Phosphorus mononitride rP#N 1.491   1.520 0.029 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.373 0.029 2 3
SiH3Cl chlorosilane rSiH 1.475   1.504 0.029 1 3
SiH3F monofluorosilane rSiH 1.476   1.506 0.029 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.114 0.030 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.288 0.030 1 2
HS Mercapto radical rSH 1.341   1.372 0.031 1 2
LiO lithium oxide rLiO 1.688   1.719 0.031 1 2
As4 Arsenic tetramer rAsAs 2.435   2.466 0.031 1 2
P2 Phosphorus diatomic rP#P 1.893   1.925 0.031 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.347 0.032 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.729 0.032 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.543 0.033 1 2
CH3CH2OH Ethanol rCH 1.086   1.119 0.033 2 8
C5H8O Cyclopentanone rCC 1.504   1.538 0.034 2 3
HS- mercapto anion rSH 1.343   1.377 0.034 1 2
PH phosphorus monohydride rPH 1.422   1.456 0.034 1 2
C3O2 Carbon suboxide rC=O 1.146   1.180 0.034 2 4
C2H Ethynyl radical rCH 1.047   1.081 0.035 1 3
CH Methylidyne rCH 1.120   1.155 0.035 1 2
C3H5 Allyl radical rCH 1.069   1.105 0.036 1 2
GeO Germanium monoxide rOGe 1.625   1.661 0.036 1 2
MgH magnesium monohydride rMgH 1.730   1.766 0.036 1 2
HNO3 Nitric acid rNO 1.406   1.442 0.036 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.633 0.037 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.562 0.037 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.497 0.037 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.551 0.037 1 3
SiH2F2 difluorosilane rSiH 1.462   1.498 0.037 1 4
GeH germylidene rGeH 1.588   1.626 0.038 1 2
C3O2 Carbon suboxide rC=C 1.251   1.289 0.038 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.116 0.038 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.204 0.038 1 2
OH- hydroxide anion rOH 0.964   1.002 0.038 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.051 0.039 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.813 0.039 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.536 0.039 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.197 0.040 1 2
PS phosphorus sulfide rP=S 1.900   1.941 0.041 1 2
BH Boron monohydride rBH 1.232   1.274 0.042 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.212 0.042 1 2
B2 Boron diatomic rBB 1.590   1.632 0.042 1 2
SiH Silylidyne rSiH 1.520   1.563 0.043 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.974 0.044 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.512 0.045 1 2
AlC Aluminum carbide rC=Al 1.955   2.000 0.045 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.317 0.045 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.652 0.045 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.550 0.046 1 2
HOBr Hypobromous acid rBrO 1.834   1.881 0.047 2 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.778 0.047 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.068 0.047 1 2
Br2 Bromine diatomic rBrBr 2.281   2.329 0.048 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.825 0.048 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.745 0.048 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.472 0.048 1 2
GeF Germanium monofluoride rFGe 1.745   1.794 0.048 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.689 0.049 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.786 0.050 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.560 0.050 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.101 0.050 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.512 0.050 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.661 0.051 1 2
SCl sulfur monochloride rSCl 1.975   2.027 0.051 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.188 0.052 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.216 0.052 1 2
S2 Sulfur diatomic rS=S 1.889   1.941 0.052 1 2
BrO Bromine monoxide rOBr 1.718   1.771 0.053 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.088 0.055 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.407 0.055 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.910 0.056 1 2
PO Phosphorus monoxide rP=O 1.476   1.532 0.056 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.045 0.057 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.816 0.057 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.153 0.058 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.071 0.058 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.950 0.058 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.635 0.058 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.121 0.059 1 2
SF Monosulfur monofluoride rSF 1.599   1.661 0.061 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.474 0.062 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.690 0.062 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.727 0.062 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.129 0.062 1 2
SO Sulfur monoxide rS=O 1.481   1.545 0.064 1 2
SSO Disulfur monoxide rS=O 1.456   1.520 0.064 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.711 0.065 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.720 0.066 1 2
SSO Disulfur monoxide rS=S 1.884   1.951 0.067 2 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.499 0.068 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.598 0.068 1 2
Li2 Lithium diatomic rLiLi 2.673   2.741 0.068 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.516 0.068 5 6
AlBr Aluminum monobromide rAlBr 2.295   2.363 0.069 1 2
SiH3F monofluorosilane rSiF 1.595   1.664 0.069 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.201 0.071 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.668 0.072 1 3
PF2 Phosphorus difluoride rPF 1.579   1.652 0.073 1 2
SiF silicon monofluoride rSiF 1.604   1.678 0.074 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.134 0.075 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.610 0.076 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.669 0.079 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.792 0.079 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.796 0.082 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.635 0.090 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.678 0.093 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.174 0.093 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.637 0.098 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.737 0.134 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.322 0.282 1 3
C4H10O Methyl propyl ether rCH 1.099   1.413 0.314 1 2
306 molecules.