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Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.091 -0.439 5 13
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.086 -0.040 3 7
NSe Nitrogen monoselenide rN=Se 1.652   1.617 -0.035 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.747 -0.029 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.085 -0.020 1 7
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.311 -0.018 1 4
C5H8 Ethenylcyclopropane rCH 1.099   1.083 -0.016 1 6
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.581 -0.015 2 5
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
C2H Ethynyl radical rC#C 1.217   1.203 -0.013 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.252 -0.013 1 2
C10H8 Azulene rC:C 1.414   1.403 -0.012 7 9
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.470 -0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
SiC silicon monocarbide rCSi 1.722   1.713 -0.009 1 2
CH2 Methylene rCH 1.085   1.076 -0.009 1 2
B2H6 Diborane rBH 1.320   1.311 -0.009 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.089 -0.009 1 6
C5H6 Propellane rCC 1.525 ±0.002 1.516 -0.009 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.082 -0.008 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.467 -0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.083 -0.008 3 9
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.084 -0.008 2 7
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.527 -0.008 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.313 -0.007 1 2
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.246 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.491 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.096 -0.006 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.968 -0.005 1 2
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.023 -0.005 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.005 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.510 -0.005 5 6
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
BH Boron monohydride rBH 1.232   1.228 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
C10H8 Azulene rC:C 1.398   1.394 -0.004 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.089 -0.004 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
HS+ sulfur monohydride cation rSH 1.374   1.371 -0.004 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.087 -0.004 2 5
C10H8 Azulene rC:C 1.405 ±0.001 1.401 -0.004 2 9
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.412 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.079 -0.003 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
F2 Fluorine diatomic rFF 1.412   1.409 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.089 -0.003 4 11
C5H8 Ethenylcyclopropane rCC 1.475   1.472 -0.003 1 2
N3 azide radical rNN 1.181   1.178 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.096 -0.003 1 6
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.222 -0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
HeH+ Helium hydride cation rHHe 0.790   0.788 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.098 -0.002 3 8
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.095 -0.001 1 5
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.328 -0.001 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.524 -0.001 1 3
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.741 -0.001 1 2
C10H8 Azulene rCH 1.084   1.083 -0.001 4 14
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 -0.001 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.073 0.000 5 8
C3H3NO Oxazole rCO 1.357 ±0.003 1.357 0.000 1 2
C10H8 Azulene rCH 1.080   1.079 0.000 9 17
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.092 0.000 3 6
BeH beryllium monohydride rBeH 1.343   1.342 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.180 0.000 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 0.000 1 2
C2H2 Acetylene rC#C 1.203   1.203 0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.511 0.001 2 3
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
BN boron nitride rB=N 1.325   1.326 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.370 0.001 1 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CN Cyano radical rC#N 1.172   1.173 0.001 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.547 0.001 1 2
SiH3F monofluorosilane rSiH 1.476   1.477 0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.087 0.001 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.155 0.001 1 2
OCSe Carbonyl selenide rC=O 1.159   1.160 0.001 1 2
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.090 0.001 4 10
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.117 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.002 1 2
CH2CO Ketene rC=O 1.162   1.164 0.002 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.087 0.002 2 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.294 0.002 1 2
CF Fluoromethylidyne rCF 1.276   1.278 0.002 1 2
CH3CH2OH Ethanol rCH 1.088   1.090 0.002 1 5
H2Se Hydrogen selenide rSeH 1.460   1.462 0.002 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.657 0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.417 0.002 1 2
C10H8 naphthalene rC:C 1.410   1.413 0.003 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.003 1 2
FO Oxygen monofluoride rFO 1.354   1.357 0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.451 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.081 0.003 3 8
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
HO2 Hydroperoxy radical rOO 1.331   1.333 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.347 0.003 2 3
C10H8 Azulene rCH 1.081   1.085 0.003 1 11
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
C10H8 Azulene rCH 1.083   1.086 0.003 5 15
CO Carbon monoxide rC#O 1.128 ±0.000 1.132 0.003 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.757 0.004 1 2
OH Hydroxyl radical rOH 0.970   0.973 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.426 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.516 0.005 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.197 0.005 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
CHONH2 formamide rNH 1.001   1.006 0.005 3 5
OH- hydroxide anion rOH 0.964   0.969 0.005 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.209 0.006 2 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.742 0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.499 0.006 2 3
BO boron monoxide rB=O 1.205   1.211 0.006 1 2
HOBr Hypobromous acid rOH 0.961   0.968 0.007 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.352 0.007 2 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.467 0.007 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.504 0.007 1 2
GeH germylidene rGeH 1.588   1.595 0.007 1 2
SiH2F2 difluorosilane rSiH 1.462   1.469 0.007 1 4
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.512 0.008 1 2
HS Mercapto radical rSH 1.341   1.349 0.008 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.704 0.009 1 3
HS- mercapto anion rSH 1.343   1.352 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.685 0.009 1 2
SiH Silylidyne rSiH 1.520   1.529 0.009 1 2
H2CS Thioformaldehyde rC=S 1.611   1.620 0.009 1 2
O2+ diatomic oxygen cation rOO 1.116   1.126 0.009 1 2
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.010 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.702 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.417 0.010 2 3
C10H8 Azulene rC:C 1.377   1.388 0.010 5 7
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.525 0.011 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.339 0.011 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.564 0.011 1 2
O2 Oxygen diatomic rO=O 1.208   1.219 0.011 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.362 0.011 1 4
NH3BF3 Amminetrifluoroboron rBN 1.673   1.685 0.012 1 2
C10H8 Azulene rC:C 1.484   1.496 0.012 7 8
C2 Carbon diatomic rC=C 1.243   1.255 0.013 1 2
LiOH lithium hydroxide rLiO 1.582   1.595 0.013 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.091 0.013 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.660 0.013 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.955 0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.744 0.015 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.016 1 3
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
B2 Boron diatomic rBB 1.590   1.606 0.016 1 2
HNO3 Nitric acid rNO 1.406   1.424 0.018 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.276 0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.944 0.019 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.615 0.019 1 2
C3O2 Carbon suboxide rC=O 1.146   1.165 0.019 2 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.787 0.020 1 4
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
PN Phosphorus mononitride rP#N 1.491   1.513 0.022 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.956 0.022 1 2
As4 Arsenic tetramer rAsAs 2.435   2.457 0.022 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.600 0.023 1 5
C5H8O Cyclopentanone rCC 1.504   1.527 0.023 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.949 0.023 1 2
GeO Germanium monoxide rOGe 1.625   1.648 0.024 1 2
BrO Bromine monoxide rOBr 1.718   1.742 0.024 1 2
HOBr Hypobromous acid rBrO 1.834   1.858 0.024 2 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.037 0.024 1 2
P2 Phosphorus diatomic rP#P 1.893   1.918 0.024 1 2
PS phosphorus sulfide rP=S 1.900   1.925 0.025 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.954 0.025 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.297 0.025 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.632 0.025 1 2
AlC Aluminum carbide rC=Al 1.955   1.980 0.025 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.757 0.026 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.450 0.026 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.692 0.027 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.666 0.027 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.388 0.027 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.490 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.028 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.028 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.883 0.028 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.726 0.029 1 3
NaLi lithium sodium rLiNa 2.889   2.918 0.029 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.110 0.029 1 2
GeF Germanium monofluoride rFGe 1.745   1.775 0.030 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.766 0.030 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.807 0.030 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.081 0.030 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.052 0.031 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.202 0.032 1 2
LiO lithium oxide rLiO 1.688   1.720 0.032 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.065 0.032 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.190 0.033 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.792 0.034 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.164 0.034 1 2
PO Phosphorus monoxide rP=O 1.476   1.510 0.034 1 2
SiH3F monofluorosilane rSiF 1.595   1.629 0.034 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.130 0.034 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.198 0.034 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.569 0.035 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.690 0.035 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.202 0.036 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.600 0.036 1 2
SF Monosulfur monofluoride rSF 1.599   1.637 0.037 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.099 0.038 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.391 0.038 1 2
SiF silicon monofluoride rSiF 1.604   1.643 0.039 1 2
PF2 Phosphorus difluoride rPF 1.579   1.618 0.039 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.106 0.039 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.668 0.040 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.507 0.040 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.631 0.040 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.336 0.041 1 2
S2 Sulfur diatomic rS=S 1.889   1.931 0.042 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.572 0.042 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.653 0.043 1 2
SO Sulfur monoxide rS=O 1.481   1.524 0.043 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.640 0.044 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.590 0.045 1 4
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.478 0.047 1 2
SSO Disulfur monoxide rS=O 1.456   1.504 0.048 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.184 0.048 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.694 0.048 1 2
SCl sulfur monochloride rSCl 1.975   2.025 0.050 1 2
SSO Disulfur monoxide rS=S 1.884   1.936 0.051 2 3
CFCl chlorofluoromethylene rCCl 1.714   1.766 0.052 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.944 0.053 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.592 0.053 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.041 0.053 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.112 0.054 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.510 0.062 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.793 0.080 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.704 0.101 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.344 0.101 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.502 0.201 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.796 0.202 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.283 0.243 1 3
CaO Calcium monoxide rOCa 1.822   2.122 0.300 1 2
C4H10O Methyl propyl ether rCH 1.099   1.412 0.313 1 2
292 molecules.