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Average Bond Length Differences by Model Chemistry

Calculated at M06-2X/6-311G*

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
Na2 Sodium diatomic rNaNa 3.079   2.955 -0.124 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.715 -0.061 1 2
NaLi lithium sodium rLiNa 2.889   2.834 -0.055 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.415 -0.052 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.552 -0.044 2 5
F2 Fluorine diatomic rFF 1.412   1.371 -0.041 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
FO Oxygen monofluoride rFO 1.354   1.328 -0.026 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
HNO3 Nitric acid rNO 1.406   1.381 -0.025 1 2
HO2 Hydroperoxy radical rOO 1.331   1.306 -0.025 1 2
O2+ diatomic oxygen cation rOO 1.116   1.092 -0.024 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.305 -0.024 1 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.904 -0.022 1 2
C9H8 Indene rCC 1.415 ±0.170 1.394 -0.021 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.090 -0.021 3 4
O2 Oxygen diatomic rO=O 1.208   1.189 -0.019 1 2
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
BeO beryllium oxide rBe=O 1.331   1.312 -0.019 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
CN Cyano radical rC#N 1.172   1.155 -0.017 1 2
C2H Ethynyl radical rC#C 1.217   1.200 -0.017 1 2
BN boron nitride rB=N 1.325   1.308 -0.017 1 2
P2 Phosphorus diatomic rP#P 1.893   1.877 -0.016 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.509 -0.016 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.138 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
OCSe Carbonyl selenide rC=O 1.159   1.144 -0.015 1 2
PN Phosphorus mononitride rP#N 1.491   1.477 -0.014 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
NO+ nitric oxide cation rN=O 1.066   1.052 -0.014 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.483 -0.014 1 2
C10H8 Azulene rC:C 1.414   1.400 -0.014 7 9
SiC silicon monocarbide rCSi 1.722   1.708 -0.014 1 2
LiOH lithium hydroxide rLiO 1.582   1.568 -0.013 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.723 -0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.103 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.403 -0.012 1 2
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.011 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.108 -0.010 1 3
N3 azide radical rNN 1.181   1.171 -0.010 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.347 -0.010 1 2
LiO lithium oxide rLiO 1.688   1.678 -0.010 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.067 -0.010 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.743 -0.010 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.150 -0.010 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
NSe Nitrogen monoselenide rN=Se 1.652   1.643 -0.009 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.516 -0.009 1 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.244 -0.009 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.361 -0.009 1 5
CaO Calcium monoxide rOCa 1.822   1.813 -0.009 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.403 -0.008 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.878 -0.008 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.556 -0.008 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.169 -0.008 1 2
BO boron monoxide rB=O 1.205   1.196 -0.008 1 2
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.313 -0.008 1 2
CF Fluoromethylidyne rCF 1.276   1.268 -0.008 1 2
N2 Nitrogen diatomic rN#N 1.098   1.090 -0.008 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.539 -0.007 1 2
HClO4 perchloric acid rOH 0.980   0.973 -0.007 3 6
H2CS Thioformaldehyde rC=S 1.611   1.604 -0.007 1 2
CH2CO Ketene rC=O 1.162   1.155 -0.007 2 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.600 -0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.122 -0.007 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.006 1 2
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
HeH+ Helium hydride cation rHHe 0.790   0.784 -0.006 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.323 -0.006 1 2
C2H2 Acetylene rC#C 1.203   1.197 -0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.429 -0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 3
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
C10H8 Azulene rC:C 1.398   1.393 -0.005 1 3
PS phosphorus sulfide rP=S 1.900   1.895 -0.005 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.419 -0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.548 -0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.531 -0.005 1 2
CH3CCH propyne rCH 1.096   1.091 -0.005 1 5
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.086 -0.005 3 9
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.087 -0.005 2 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.672 -0.005 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.400 -0.005 2 9
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.199 -0.004 2 4
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.511 -0.004 5 6
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.004 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.591 -0.004 1 2
CH3NO nitrosomethane rCH 1.094   1.090 -0.004 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.459 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.189 -0.003 2 4
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.505 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.088 -0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.100 -0.002 1 6
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.495 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
SiH+ silicon monohydride cation rSiH 1.504   1.502 -0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.478 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.002 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.508 -0.002 1 2
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
GeO Germanium monoxide rOGe 1.625   1.623 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.263 -0.001 1 2
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
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
BH3 boron trihydride rBH 1.190   1.189 -0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.344 -0.001 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.098 -0.001 1 6
PH phosphorus monohydride rPH 1.422   1.422 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.929 -0.000 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.020 0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.692 0.000 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.535 0.000 1 2
CH Methylidyne rCH 1.120   1.120 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.101 0.001 3 8
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.511 0.001 2 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.943 0.001 1 2
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
C2H5I Ethyl iodide rHC 1.093   1.094 0.001 2 6
C5H8 Ethenylcyclopropane rCC 1.475   1.476 0.001 1 2
C3H6 Cyclopropane rCC 1.501   1.502 0.001 1 2
BH Boron monohydride rBH 1.232   1.233 0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
NO- nitric oxide anion rN=O 1.258 ±0.010 1.259 0.001 1 2
C10H8 Azulene rCH 1.084   1.085 0.001 4 14
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.093 0.001 3 6
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.409 0.002 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.328 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.098 0.002 1 5
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
PO Phosphorus monoxide rP=O 1.476   1.478 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.697 0.002 1 3
C10H8 Azulene rCH 1.080   1.081 0.002 9 17
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.002 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.077 0.002 4 7
SiH2F2 difluorosilane rSiH 1.462   1.464 0.002 1 4
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.092 0.003 4 10
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.347 0.003 2 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.003 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.478 0.003 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.331 0.003 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.089 0.003 1 5
OH Hydroxyl radical rOH 0.970   0.973 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.643 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.004 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.004 1 3
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.651 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.092 0.004 4 6
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
BF3 Borane, trifluoro- rBF 1.307   1.312 0.005 1 2
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.702 0.005 1 3
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.247 0.005 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.171 0.005 1 2
SSO Disulfur monoxide rS=S 1.884   1.889 0.005 2 3
C10H8 Azulene rCH 1.081   1.087 0.005 1 11
C2 Carbon diatomic rC=C 1.243   1.248 0.005 1 2
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.006 1 3
C10H8 Azulene rCH 1.083   1.088 0.006 5 15
HOBr Hypobromous acid rBrO 1.834   1.840 0.006 2 3
SSO Disulfur monoxide rS=O 1.456   1.462 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.084 0.006 3 8
C3O2 Carbon suboxide rC=O 1.146   1.152 0.006 2 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.602 0.006 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.931 0.006 1 4
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH3CH2O Ethoxy radical rCH 1.085   1.091 0.006 1 5
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.018 0.006 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.092 0.006 1 4
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.090 0.006 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.093 0.007 3 5
BeH beryllium monohydride rBeH 1.343   1.349 0.007 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.299 0.007 1 2
HS Mercapto radical rSH 1.341   1.348 0.007 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.177 0.007 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.774 0.007 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.322 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
LiI Lithium Iodide rLiI 2.392 ±0.000 2.400 0.008 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.681 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.942 0.008 1 2
C10H8 Azulene rC:C 1.484   1.493 0.009 7 8
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.370 0.009 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.586 0.009 1 5
HCCl Chloromethylene rCCl 1.696 ±0.003 1.706 0.010 1 2
C10H8 Azulene rC:C 1.377   1.388 0.010 5 7
CrH Chromium hydride rHCr 1.655 ±0.001 1.665 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.011 4 8
HBr+ hydrogen bromide cation rHBr 1.448   1.459 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
AlC Aluminum carbide rC=Al 1.955   1.966 0.011 1 2
CH3CH2OH Ethanol rCH 1.086   1.098 0.012 2 8
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.425 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.012 1 2
S2 Sulfur diatomic rS=S 1.889   1.901 0.012 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.426 0.012 1 2
HS- mercapto anion rSH 1.343   1.356 0.013 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.170 0.013 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.006 0.014 1 2
H2Se Hydrogen selenide rSeH 1.460   1.474 0.014 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.525 0.014 1 2
SO Sulfur monoxide rS=O 1.481   1.495 0.014 1 2
Br2 Bromine diatomic rBrBr 2.281   2.296 0.015 1 2
GeH germylidene rGeH 1.588   1.603 0.015 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.048 0.015 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.870 0.015 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.430 0.016 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.111 0.016 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.104 0.016 2 7
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.657 0.016 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.729 0.016 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.791 0.016 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.082 0.016 1 4
CaC Calcium monocarbide rC#Ca 2.302   2.318 0.016 1 2
SF Monosulfur monofluoride rSF 1.599   1.617 0.017 1 2
MgH magnesium monohydride rMgH 1.730   1.747 0.017 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.909 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.613 0.018 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.650 0.018 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.291 0.019 1 2
SiF silicon monofluoride rSiF 1.604   1.624 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.020 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.666 0.020 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.554 0.020 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.023 0.021 1 2
PF2 Phosphorus difluoride rPF 1.579   1.600 0.021 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.752 0.021 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.617 0.021 1 3
GeF Germanium monofluoride rFGe 1.745   1.767 0.022 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.781 0.022 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.650 0.022 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.453 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.613 0.023 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.678 0.024 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.085 0.024 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.493 0.024 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.160 0.024 1 2
C5H8O Cyclopentanone rCC 1.504   1.528 0.024 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.540 0.025 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.447 0.025 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.571 0.026 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.691 0.026 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.612 0.027 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.081 0.027 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.157 0.027 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.763 0.027 1 2
BrO Bromine monoxide rOBr 1.718   1.745 0.027 1 2
B2 Boron diatomic rBB 1.590   1.619 0.029 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.096 0.029 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.568 0.029 1 5
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.625 0.032 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.091 0.032 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.438 0.034 1 4
SCl sulfur monochloride rSCl 1.975   2.009 0.034 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.047 0.034 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.330 0.035 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.357 0.036 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.024 0.036 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.640 0.037 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.650 0.039 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.204 0.040 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.572 0.042 1 2
IF Iodine monofluoride rFI 1.910   1.954 0.045 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.759 0.045 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.400 0.048 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.511 0.063 5 6
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.164 0.083 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.263 0.223 1 3
C4H10O Methyl propyl ether rCH 1.099   1.403 0.304 1 2
327 molecules.