return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths

Average Bond Length Differences by Model Chemistry

Calculated at HSEh1PBE/6-31G

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
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.091 -0.035 3 7
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
C2H2O2 Ethanedial rCC 1.526   1.499 -0.027 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.449 -0.022 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.653 -0.020 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.757 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.100 -0.017 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
C4H8O2 Ethyl acetate rCC 1.508   1.495 -0.013 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.916 -0.010 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.008 -0.010 2 6
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
CH3CH2CHO Propanal rCC 1.509   1.500 -0.009 2 3
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
C10H8 Azulene rC:C 1.414   1.407 -0.007 7 9
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.504 -0.006 2 3
C4H8O2 Ethyl acetate rCC 1.515   1.510 -0.005 5 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.088 -0.004 2 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
LiOH lithium hydroxide rLiO 1.582   1.578 -0.004 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.087 -0.004 3 9
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.003 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.026 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
C5H8 Ethenylcyclopropane rCC 1.475   1.473 -0.002 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.734 -0.002 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 2 6
CH3NO nitrosomethane rCH 1.094   1.093 -0.001 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
C10H8 Azulene rC:C 1.398   1.397 -0.001 1 3
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
C2H Ethynyl radical rC#C 1.217   1.216 -0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 4 7
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.329 0.000 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.073 0.000 5 8
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.001 2 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.103 0.001 1 6
B2H6 Diborane rBH 1.320   1.321 0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.100 0.001 1 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
C10H8 Azulene rC:C 1.405 ±0.001 1.406 0.001 2 9
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
C10H8 Azulene rCH 1.080   1.081 0.002 9 17
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.102 0.002 3 8
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.499 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
C3H4 cyclopropene rCH 1.088   1.090 0.002 1 6
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
C3H8 Propane rCH 1.096   1.099 0.003 1 4
C10H8 Azulene rCH 1.084   1.087 0.003 4 14
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.100 0.004 1 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.090 0.004 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.697 0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.569 0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.701 0.006 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.095 0.006 4 10
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.259 0.006 1 2
C10H8 Azulene rCH 1.083   1.089 0.007 5 15
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.482 0.007 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.093 0.007 3 5
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.085 0.007 3 8
C10H8 Azulene rCH 1.081   1.088 0.007 1 11
H2CSe Selenoformaldehyde rC=Se 1.753   1.761 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
CH3CH2O Ethoxy radical rCH 1.085   1.094 0.009 1 5
CrH Chromium hydride rHCr 1.655 ±0.001 1.664 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.095 0.009 1 4
NaH sodium hydride rNaH 1.887 ±0.000 1.896 0.009 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.544 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.535 0.010 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.129 0.010 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.491 0.011 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.985 0.012 1 2
CN Cyano radical rC#N 1.172   1.184 0.012 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.339 0.012 1 2
HClO4 perchloric acid rOH 0.980   0.993 0.013 3 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
C10H8 Azulene rC:C 1.377   1.391 0.014 5 7
H2O Water rOH 0.958 ±0.000 0.971 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
C10H8 Azulene rC:C 1.484   1.499 0.015 7 8
H2Se Hydrogen selenide rSeH 1.460   1.475 0.015 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.464 0.015 1 2
HO2 Hydroperoxy radical rOH 0.971   0.987 0.016 1 3
N3 azide radical rNN 1.181   1.197 0.016 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.281 0.016 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.105 0.017 2 7
BN boron nitride rB=N 1.325   1.342 0.017 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.528 0.017 1 2
N2 Nitrogen diatomic rN#N 1.098   1.115 0.017 1 2
C5H8O Cyclopentanone rCC 1.504   1.522 0.018 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.533 0.018 1 3
NO+ nitric oxide cation rN=O 1.066   1.084 0.019 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.348 0.019 1 4
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
OCSe Carbonyl selenide rC=O 1.159   1.178 0.019 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.340 0.019 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.135 0.020 1 2
BO boron monoxide rB=O 1.205   1.225 0.020 1 2
BeH beryllium monohydride rBeH 1.343   1.363 0.021 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.435 0.021 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.617 0.021 2 5
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.436 0.021 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.378 0.021 1 2
SiH3Cl chlorosilane rSiH 1.475   1.496 0.021 1 3
BeO beryllium oxide rBe=O 1.331   1.352 0.021 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.443 0.022 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.176 0.022 1 2
O2+ diatomic oxygen cation rOO 1.116   1.138 0.022 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.502 0.022 1 2
HOBr Hypobromous acid rOH 0.961   0.983 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.265 0.022 1 2
OH Hydroxyl radical rOH 0.970   0.992 0.022 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.392 0.023 1 5
C3O2 Carbon suboxide rC=C 1.251   1.274 0.023 1 2
CH Methylidyne rCH 1.120   1.144 0.024 1 2
SiH3F monofluorosilane rSiH 1.476   1.500 0.024 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.369 0.024 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.436 0.025 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.153 0.025 1 2
GeH germylidene rGeH 1.588   1.614 0.026 1 2
CH2CO Ketene rC=O 1.162   1.188 0.026 2 3
HS+ sulfur monohydride cation rSH 1.374   1.401 0.026 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.207 0.027 1 3
BH Boron monohydride rBH 1.232   1.259 0.027 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.969 0.027 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.027 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.944 0.028 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.220 0.028 2 4
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.301 0.029 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.232 0.029 2 4
LiO lithium oxide rLiO 1.688   1.718 0.030 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.490 0.030 1 2
SiH2F2 difluorosilane rSiH 1.462   1.492 0.031 1 4
HNO3 Nitric acid rNO 1.406   1.437 0.031 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.709 0.033 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.048 0.034 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.204 0.034 1 2
O2 Oxygen diatomic rO=O 1.208   1.242 0.034 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.443 0.036 2 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.381 0.037 2 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.329 0.037 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.505 0.038 1 2
NaLi lithium sodium rLiNa 2.889   2.927 0.038 1 2
GeO Germanium monoxide rOGe 1.625   1.663 0.038 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.893 0.038 1 2
OH- hydroxide anion rOH 0.964   1.003 0.039 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.569 0.039 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.564 0.039 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.592 0.039 1 2
BF3 Borane, trifluoro- rBF 1.307   1.346 0.039 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.314 0.040 1 2
C3O2 Carbon suboxide rC=O 1.146   1.186 0.040 2 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.635 0.041 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.355 0.041 1 2
HS Mercapto radical rSH 1.341   1.382 0.041 1 2
MgH magnesium monohydride rMgH 1.730   1.771 0.041 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.967 0.042 1 4
B2 Boron diatomic rBB 1.590   1.633 0.043 1 2
GeF Germanium monofluoride rFGe 1.745   1.789 0.043 1 2
H2CS Thioformaldehyde rC=S 1.611   1.655 0.044 1 2
F2 Fluorine diatomic rFF 1.412   1.456 0.044 1 2
PH phosphorus monohydride rPH 1.422   1.468 0.046 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.777 0.046 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.305 0.047 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.376 0.047 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.398 0.047 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.408 0.048 1 2
HS- mercapto anion rSH 1.343   1.391 0.048 1 2
HO2 Hydroperoxy radical rOO 1.331   1.379 0.048 1 2
SiC silicon monocarbide rCSi 1.722   1.772 0.050 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.403 0.051 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.557 0.053 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.988 0.054 1 2
SiH Silylidyne rSiH 1.520   1.575 0.055 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.793 0.057 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.704 0.057 1 2
PN Phosphorus mononitride rP#N 1.491   1.548 0.057 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.324 0.058 1 2
FO Oxygen monofluoride rFO 1.354   1.414 0.060 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.712 0.060 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.510 0.062 5 6
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.075 0.063 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.730 0.064 1 2
CF Fluoromethylidyne rCF 1.276   1.341 0.065 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.835 0.068 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.727 0.072 1 2
AlC Aluminum carbide rC=Al 1.955   2.030 0.075 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.097 0.076 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.320 0.078 1 2
P2 Phosphorus diatomic rP#P 1.893   1.972 0.078 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.687 0.080 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.590 0.080 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.720 0.081 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.866 0.089 1 4
Li2 Lithium diatomic rLiLi 2.673   2.763 0.090 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.168 0.090 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.850 0.091 1 2
HOBr Hypobromous acid rBrO 1.834   1.926 0.092 2 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.259 0.093 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.026 0.097 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.598 0.101 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.401 0.106 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.569 0.107 1 2
SiH3F monofluorosilane rSiF 1.595   1.702 0.107 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.685 0.108 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.699 0.109 1 2
SiF silicon monofluoride rSiF 1.604   1.714 0.110 1 2
PO Phosphorus monoxide rP=O 1.476   1.588 0.112 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.276 0.113 1 2
As4 Arsenic tetramer rAsAs 2.435   2.549 0.114 1 2
PS phosphorus sulfide rP=S 1.900   2.018 0.118 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.216 0.121 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.819 0.121 1 3
HCCl Chloromethylene rCCl 1.696 ±0.003 1.820 0.124 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.548 0.124 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.754 0.126 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.209 0.128 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.774 0.128 1 2
SF Monosulfur monofluoride rSF 1.599   1.729 0.130 1 2
PF2 Phosphorus difluoride rPF 1.579   1.710 0.130 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.166 0.133 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.667 0.133 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.185 0.134 1 2
BrO Bromine monoxide rOBr 1.718   1.855 0.137 1 2
SO Sulfur monoxide rS=O 1.481   1.626 0.145 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.304 0.147 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.278 0.147 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.865 0.151 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.747 0.151 1 2
S2 Sulfur diatomic rS=S 1.889   2.041 0.152 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.748 0.152 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.568 0.155 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.222 0.161 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.874 0.161 1 4
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.228 0.161 1 2
Br2 Bromine diatomic rBrBr 2.281   2.443 0.162 1 2
SSO Disulfur monoxide rS=O 1.456   1.622 0.166 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.169 0.167 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.779 0.168 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.757 0.171 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.228 0.174 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.310 0.174 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.721 0.176 1 4
CaC Calcium monocarbide rC#Ca 2.302   2.479 0.178 1 2
SSO Disulfur monoxide rS=S 1.884   2.064 0.180 2 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.200 0.188 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.247 0.188 1 3
SCl sulfur monochloride rSCl 1.975   2.165 0.190 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.180 0.192 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.731 0.192 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.634 0.203 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.100 0.208 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.805 0.211 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.833 0.230 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.673 0.259 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.683 0.279 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.924 0.283 1 3
CaO Calcium monoxide rOCa 1.822   2.119 0.297 1 2
C4H10O Methyl propyl ether rCH 1.099   1.436 0.337 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.390 0.350 1 3
316 molecules.