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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HSEh1PBE/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.095 -0.435 5 13
ScH Scandium monohydride rScH 1.775 ±0.000 1.730 -0.046 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.089 -0.037 3 7
C5H6 Propellane rCC 1.596 ±0.005 1.565 -0.031 2 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.239 -0.026 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.306 -0.023 1 4
C2H2O2 Ethanedial rCH 1.132   1.109 -0.023 1 3
F2 Fluorine diatomic rFF 1.412   1.389 -0.023 1 2
C9H8 Indene rCC 1.415 ±0.170 1.393 -0.022 1 2
HO2 Hydroperoxy radical rOO 1.331   1.309 -0.021 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.447 -0.020 1 2
FO Oxygen monofluoride rFO 1.354   1.334 -0.020 1 2
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.092 -0.019 3 4
O2+ diatomic oxygen cation rOO 1.116   1.098 -0.018 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.455 -0.016 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.399 -0.016 1 2
HNO3 Nitric acid rNO 1.406   1.391 -0.015 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.287 -0.015 1 2
C10H8 Azulene rC:C 1.414   1.400 -0.014 7 9
C5H6 Propellane rCC 1.525 ±0.002 1.511 -0.014 1 2
O2 Oxygen diatomic rO=O 1.208   1.193 -0.014 1 2
C2H Ethynyl radical rC#C 1.217   1.202 -0.014 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
LiOH lithium hydroxide rLiO 1.582   1.569 -0.012 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.399 -0.012 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.724 -0.012 1 2
BeO beryllium oxide rBe=O 1.331   1.319 -0.012 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
NaF sodium fluoride rNaF 1.926 ±0.000 1.915 -0.011 1 2
NO+ nitric oxide cation rN=O 1.066   1.056 -0.010 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.488 -0.009 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.348 -0.009 1 2
HClO4 perchloric acid rOH 0.980   0.971 -0.009 3 6
BN boron nitride rB=N 1.325   1.316 -0.009 1 2
CN Cyano radical rC#N 1.172   1.163 -0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.527 -0.009 1 2
CaO Calcium monoxide rOCa 1.822   1.813 -0.009 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.361 -0.008 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.507 -0.008 5 6
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.172 -0.008 1 3
B2H6 Diborane rBH 1.200   1.192 -0.008 1 5
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.312 -0.008 1 2
N3 azide radical rNN 1.181   1.173 -0.008 1 2
OCSe Carbonyl selenide rC=O 1.159   1.151 -0.008 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.107 -0.008 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.745 -0.008 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 1.995 -0.008 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.501 -0.007 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.539 -0.007 1 2
SiC silicon monocarbide rCSi 1.722   1.715 -0.007 1 2
CH3CH2CHO Propanal rCC 1.523   1.516 -0.007 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
CH3CH2CHO Propanal rCC 1.509   1.502 -0.007 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.007 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.246 -0.007 1 2
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
C10H8 Azulene rC:C 1.398   1.392 -0.006 1 3
PN Phosphorus mononitride rP#N 1.491   1.485 -0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
NSe Nitrogen monoselenide rN=Se 1.652   1.646 -0.006 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.113 -0.006 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
C10H8 Azulene rC:C 1.405 ±0.001 1.399 -0.005 2 9
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.155 -0.005 2 3
C5H8 Ethenylcyclopropane rCC 1.475   1.470 -0.005 1 2
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.005 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.172 -0.005 1 2
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.085 -0.005 1 3
BO boron monoxide rB=O 1.205   1.200 -0.005 1 2
N2 Nitrogen diatomic rN#N 1.098   1.093 -0.004 1 2
HeH+ Helium hydride cation rHHe 0.790   0.786 -0.004 1 2
CH2CO Ketene rC=O 1.162   1.158 -0.004 2 3
C2H2 Acetylene rC#C 1.203   1.199 -0.004 1 2
HS+ sulfur monohydride cation rSH 1.374   1.371 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.087 -0.004 3 9
LiF lithium fluoride rLiF 1.564 ±0.000 1.560 -0.004 1 2
CF Fluoromethylidyne rCF 1.276   1.273 -0.004 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.507 -0.003 2 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.089 -0.003 2 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 4
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.125 -0.003 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.240 -0.003 1 2
LiO lithium oxide rLiO 1.688   1.685 -0.003 1 2
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.327 -0.002 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.653 -0.002 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.088 -0.002 1 3
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
CH3CH2CHO Propanal rCH 1.115   1.114 -0.001 3 10
C4H8O2 Ethyl acetate rCO 1.345   1.344 -0.001 2 3
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.202 -0.001 2 4
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.406 -0.001 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
BF Boron monofluoride rBF 1.267 ±0.000 1.266 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.675 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C3H6 Cyclopropane rCC 1.501   1.501 0.000 1 2
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.695 0.000 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.553 0.000 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.192 0.000 2 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.102 0.000 1 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.692 0.000 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
C3H8 Propane rCH 1.096   1.096 0.000 1 4
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
GeO Germanium monoxide rOGe 1.625   1.626 0.001 1 2
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.100 0.001 1 6
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
As4 Arsenic tetramer rAsAs 2.435   2.437 0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.353 0.002 1 4
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.944 0.002 1 2
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
H2 Hydrogen diatomic rHH 0.741   0.744 0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.496 0.003 2 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.080 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.103 0.003 3 8
OH Hydroxyl radical rOH 0.970   0.972 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
C10H8 Azulene rCH 1.084   1.087 0.003 4 14
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
C2H5I Ethyl iodide rHC 1.093   1.096 0.003 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
C10H8 Azulene rCH 1.080   1.083 0.003 9 17
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.610 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.077 0.003 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 2 6
PS phosphorus sulfide rP=S 1.900   1.904 0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.004 4 7
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.100 0.004 1 5
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.093 0.004 4 10
NO- nitric oxide anion rN=O 1.258 ±0.010 1.262 0.004 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.296 0.004 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.428 0.004 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.501 0.004 1 2
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.004 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.466 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.091 0.005 1 5
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.005 1 3
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.097 0.005 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.539 0.005 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.772 0.005 1 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.175 0.005 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.599 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
CHONH2 formamide rNH 1.001   1.006 0.005 3 5
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
BF3 Borane, trifluoro- rBF 1.307   1.312 0.005 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.678 0.005 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.530 0.005 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.516 0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.931 0.006 1 4
SiH3Cl chlorosilane rSiH 1.475   1.481 0.006 1 3
ICN Cyanogen iodide rCI 1.992 ±0.000 1.999 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
C10H8 Azulene rCH 1.083   1.089 0.007 5 15
C10H8 Azulene rC:C 1.484   1.491 0.007 7 8
C10H8 Azulene rCH 1.081   1.088 0.007 1 11
SiH3F monofluorosilane rSiH 1.476   1.483 0.007 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.482 0.007 1 2
C2 Carbon diatomic rC=C 1.243   1.250 0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.085 0.007 3 8
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.654 0.007 1 2
CH Methylidyne rCH 1.120   1.127 0.007 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.603 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.093 0.008 1 5
HCCl Chloromethylene rCCl 1.696 ±0.003 1.704 0.008 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.094 0.008 3 5
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.938 0.008 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.335 0.009 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.021 0.009 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.009 1 2
PO Phosphorus monoxide rP=O 1.476   1.485 0.009 1 2
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
C10H8 Azulene rC:C 1.377   1.387 0.009 5 7
SeO Selenium monoxide rSeO 1.639 ±0.001 1.649 0.009 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.896 0.010 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.354 0.010 2 3
PH phosphorus monohydride rPH 1.422   1.433 0.011 1 2
C3O2 Carbon suboxide rC=O 1.146   1.157 0.011 2 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.607 0.011 1 2
BeH beryllium monohydride rBeH 1.343   1.354 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.789 0.012 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.178 0.012 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
SiH2F2 difluorosilane rSiH 1.462   1.474 0.013 1 4
HS Mercapto radical rSH 1.341   1.354 0.013 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.711 0.013 1 3
BH Boron monohydride rBH 1.232   1.246 0.014 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.518 0.014 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.288 0.014 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.591 0.014 1 5
HBr+ hydrogen bromide cation rHBr 1.448   1.462 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.015 1 2
SSO Disulfur monoxide rS=O 1.456   1.472 0.015 1 2
HOBr Hypobromous acid rBrO 1.834   1.850 0.016 2 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.871 0.016 1 2
HS- mercapto anion rSH 1.343   1.359 0.016 1 2
SiH Silylidyne rSiH 1.520   1.536 0.016 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.173 0.016 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.408 0.016 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.528 0.017 1 2
H2Se Hydrogen selenide rSeH 1.460   1.477 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.431 0.017 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.430 0.018 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.432 0.018 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.792 0.018 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.084 0.018 1 4
S2 Sulfur diatomic rS=S 1.889   1.907 0.018 1 2
SSO Disulfur monoxide rS=S 1.884   1.903 0.019 2 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.291 0.019 1 2
GeH germylidene rGeH 1.588   1.607 0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.380 0.019 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.115 0.019 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.108 0.020 2 7
C5H8O Cyclopentanone rCC 1.504   1.524 0.020 2 3
C2H Ethynyl radical rCH 1.047   1.067 0.020 1 3
SO Sulfur monoxide rS=O 1.481   1.501 0.020 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.535 0.021 1 3
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
SiH3F monofluorosilane rSiF 1.595   1.616 0.021 1 2
Br2 Bromine diatomic rBrBr 2.281   2.303 0.022 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.753 0.022 1 2
GeF Germanium monofluoride rFGe 1.745   1.768 0.023 1 2
MgH magnesium monohydride rMgH 1.730   1.753 0.023 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.086 0.024 1 2
SiF silicon monofluoride rSiF 1.604   1.629 0.024 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.446 0.024 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.456 0.025 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.079 0.025 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.026 1 2
PF2 Phosphorus difluoride rPF 1.579   1.605 0.026 1 2
B2 Boron diatomic rBB 1.590   1.616 0.026 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.658 0.026 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.561 0.027 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.919 0.027 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.693 0.028 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.095 0.028 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.164 0.028 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.158 0.028 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.193 0.029 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.030 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.325 0.030 1 2
BrO Bromine monoxide rOBr 1.718   1.748 0.030 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.766 0.030 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.641 0.030 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.383 0.031 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.627 0.031 1 3
IBr Iodine monobromide rBrI 2.469 ±0.000 2.501 0.032 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.678 0.032 1 2
SCl sulfur monochloride rSCl 1.975   2.008 0.033 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.792 0.033 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.662 0.033 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.564 0.034 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.048 0.035 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.094 0.036 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.581 0.036 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.025 0.037 1 2
NaLi lithium sodium rLiNa 2.889   2.927 0.038 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.444 0.040 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.681 0.040 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.625 0.040 1 3
ICl Iodine monochloride rClI 2.321 ±0.000 2.362 0.041 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.582 0.043 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.756 0.043 1 4
CFCl chlorofluoromethylene rCCl 1.714   1.760 0.046 1 3
IF Iodine monofluoride rFI 1.910   1.958 0.048 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.507 0.059 5 6
Li2 Lithium diatomic rLiLi 2.673   2.733 0.060 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.672 0.069 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.182 0.101 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.271 0.231 1 3
C4H10O Methyl propyl ether rCH 1.099   1.399 0.300 1 2
326 molecules.