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 TPSSh/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
NaF sodium fluoride rNaF 1.926 ±0.000 1.834 -0.092 1 2
LiOH lithium hydroxide rLiO 1.582   1.541 -0.041 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.739 -0.036 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.530 -0.034 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.093 -0.033 3 7
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.717 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.100 -0.017 1 5
AlBr Aluminum monobromide rAlBr 2.295   2.278 -0.017 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.091 -0.014 1 7
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
As4 Arsenic tetramer rAsAs 2.435   2.424 -0.011 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.311 -0.010 1 2
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.263 -0.009 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.165 -0.005 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.769 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.086 -0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.088 -0.004 2 7
LiO lithium oxide rLiO 1.688   1.685 -0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
HeH+ Helium hydride cation rHHe 0.790   0.787 -0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.088 -0.003 3 9
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
C2H Ethynyl radical rC#C 1.217   1.215 -0.002 1 2
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 2 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.328 -0.001 1 2
C10H8 Azulene rC:C 1.414   1.413 -0.001 7 9
Br2 Bromine diatomic rBrBr 2.281   2.280 -0.001 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.264 -0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.090 0.000 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.075 0.000 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.073 0.000 5 8
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.361 0.000 1 2
B2H6 Diborane rBH 1.320   1.321 0.001 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.293 0.001 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.353 0.001 1 2
CH2CO Ketene rCH 1.083   1.083 0.001 1 4
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
C10H8 Azulene rCH 1.080   1.081 0.002 9 17
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
P2 Phosphorus diatomic rP#P 1.893   1.895 0.002 1 2
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
CH3CCH propyne rCH 1.096   1.098 0.002 1 5
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
C10H8 Azulene rC:C 1.398   1.400 0.002 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.857 0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.096 0.002 4 10
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.506 0.002 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.944 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.095 0.002 4 8
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.103 0.003 3 8
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
C3H8 Propane rCH 1.096   1.099 0.003 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.098 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.095 0.003 4 11
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.658 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.102 0.003 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
CH3CHS Thioacetaldehyde rCH 1.098   1.101 0.003 2 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.081 0.004 1 2
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
C10H8 Azulene rCH 1.084   1.088 0.004 4 14
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.465 0.005 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
C2H2 Acetylene rC#C 1.203   1.208 0.005 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.258 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.321 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.098 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
PH phosphorus monohydride rPH 1.422   1.429 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.099 0.007 3 6
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.093 0.007 1 5
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.096 0.007 4 10
C4H8O2 Ethyl acetate rCC 1.508   1.515 0.007 1 2
C10H8 Azulene rCH 1.083   1.090 0.008 5 15
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.561 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.096 0.008 4 6
PS phosphorus sulfide rP=S 1.900   1.908 0.008 1 2
C10H8 Azulene rCH 1.081   1.089 0.008 1 11
C10H8 Azulene rC:C 1.405 ±0.001 1.413 0.008 2 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
SiC silicon monocarbide rCSi 1.722   1.730 0.008 1 2
CH3CH2OH Ethanol rCH 1.088   1.096 0.008 1 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.086 0.008 3 8
HSe Selenium monohydride rSeH 1.475 ±0.010 1.484 0.009 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.175 0.009 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.655 0.009 1 2
SiH Silylidyne rSiH 1.520   1.529 0.009 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
CH3CH2CHO Propanal rCC 1.509   1.518 0.009 2 3
HS Mercapto radical rSH 1.341   1.350 0.010 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.719 0.010 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.028 0.010 2 6
LiOH lithium hydroxide rOH 0.969   0.979 0.010 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.061 0.010 1 2
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.039 0.010 1 2
GeF Germanium monofluoride rFGe 1.745   1.756 0.011 1 2
C10H8 naphthalene rC:C 1.410   1.421 0.011 2 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.706 0.011 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.765 0.011 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.589 0.012 1 5
C4H8O2 Ethyl acetate rCC 1.515   1.527 0.012 5 6
SiH2F2 difluorosilane rSiH 1.462   1.474 0.012 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.433 0.012 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.547 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.013 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.523 0.013 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.013 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.706 0.013 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.661 0.014 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.446 0.014 1 2
CH3CH2CHO Propanal rCC 1.523   1.537 0.014 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.047 0.014 1 4
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.552 0.015 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.746 0.015 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.108 0.015 1 3
C10H8 Azulene rC:C 1.377   1.392 0.015 5 7
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.175 0.015 2 3
SiF silicon monofluoride rSiF 1.604   1.620 0.015 1 2
SiH3F monofluorosilane rSiF 1.595   1.610 0.015 1 2
BH Boron monohydride rBH 1.232   1.248 0.015 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.172 0.015 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.546 0.015 1 2
HS- mercapto anion rSH 1.343   1.359 0.016 1 2
NH2CONH2 Urea rNH 0.998   1.013 0.016 4 8
CN Cyano radical rC#N 1.172   1.188 0.016 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.513 0.016 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.342 0.016 1 2
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
HBr hydrogen bromide rHBr 1.414 ±0.000 1.431 0.016 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.489 0.018 1 2
PN Phosphorus mononitride rP#N 1.491   1.508 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.018 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.692 0.019 1 2
H2Se Hydrogen selenide rSeH 1.460   1.479 0.019 1 2
S2 Sulfur diatomic rS=S 1.889   1.909 0.019 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.549 0.019 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.616 0.020 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.513 0.020 2 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
C3O2 Carbon suboxide rC=C 1.251   1.271 0.020 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.757 0.021 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.350 0.021 1 4
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.088 0.021 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.198 0.021 1 2
N2 Nitrogen diatomic rN#N 1.098   1.119 0.021 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.947 0.022 1 4
C2 Carbon diatomic rC=C 1.243   1.265 0.022 1 2
SSO Disulfur monoxide rS=S 1.884   1.907 0.023 2 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.089 0.023 1 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.035 0.023 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 1.998 0.024 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.160 0.024 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.536 0.025 1 2
NO+ nitric oxide cation rN=O 1.066   1.091 0.026 1 2
OCSe Carbonyl selenide rC=O 1.159   1.185 0.026 1 2
BeH beryllium monohydride rBeH 1.343   1.369 0.026 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.960 0.026 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.681 0.026 1 2
PF2 Phosphorus difluoride rPF 1.579   1.605 0.026 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.157 0.026 1 2
C3H6 Cyclopropane rCC 1.501   1.528 0.027 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.371 0.027 2 3
CH Methylidyne rCH 1.120   1.147 0.027 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.143 0.028 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.028 1 2
C10H8 Azulene rC:C 1.484   1.513 0.029 7 8
C4H8O2 Ethyl acetate rC=O 1.203   1.232 0.029 2 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.742 0.029 1 4
CH2CO Ketene rC=O 1.162   1.191 0.029 2 3
ICN Cyanogen iodide rCI 1.992 ±0.000 2.022 0.030 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.492 0.030 1 2
AlC Aluminum carbide rC=Al 1.955   1.985 0.030 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 1.966 0.031 1 2
GeH germylidene rGeH 1.588   1.620 0.032 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.160 0.032 1 2
SCl sulfur monochloride rSCl 1.975   2.007 0.032 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.709 0.032 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.558 0.033 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.567 0.033 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.920 0.033 1 2
N3 azide radical rNN 1.181   1.214 0.033 1 2
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.686 0.035 1 2
BN boron nitride rB=N 1.325   1.360 0.035 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.009 0.036 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.692 0.036 1 2
BeO beryllium oxide rBe=O 1.331   1.367 0.036 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.550 0.036 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.533 0.036 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.928 0.036 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.736 0.036 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.095 0.037 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.394 0.037 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.703 0.037 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.805 0.038 1 4
MgH magnesium monohydride rMgH 1.730   1.767 0.038 1 2
GeO Germanium monoxide rOGe 1.625   1.662 0.038 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.408 0.038 1 5
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.051 0.038 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.797 0.038 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.005 0.038 1 3
BO boron monoxide rB=O 1.205   1.244 0.039 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.463 0.039 1 2
PO Phosphorus monoxide rP=O 1.476   1.515 0.039 1 2
HO2 Hydroperoxy radical rOH 0.971   1.011 0.040 1 3
H2O Water rOH 0.958 ±0.000 0.999 0.041 1 2
SF Monosulfur monofluoride rSF 1.599   1.641 0.041 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.472 0.041 1 2
C5H8O Cyclopentanone rCC 1.504   1.547 0.043 2 3
F2 Fluorine diatomic rFF 1.412   1.455 0.043 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.435 0.043 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.037 0.043 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.200 0.043 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.389 0.044 2 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.374 0.045 1 3
HOBr Hypobromous acid rBrO 1.834   1.880 0.046 2 3
HOBr Hypobromous acid rOH 0.961   1.007 0.046 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.210 0.046 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.514 0.047 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.462 0.047 1 2
C3O2 Carbon suboxide rC=O 1.146   1.193 0.047 2 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.398 0.047 1 4
SSO Disulfur monoxide rS=O 1.456   1.503 0.047 1 2
B2 Boron diatomic rBB 1.590   1.639 0.049 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.656 0.049 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.701 0.049 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.037 0.050 1 2
OH Hydroxyl radical rOH 0.970   1.020 0.050 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.462 0.051 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.205 0.051 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.597 0.052 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.969 0.053 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.594 0.055 1 5
HF+ hydrogen fluoride cation rHF 1.014   1.072 0.057 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.079 0.058 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.698 0.058 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.467 0.060 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.240 0.060 1 3
SO Sulfur monoxide rS=O 1.481   1.543 0.062 1 2
CF Fluoromethylidyne rCF 1.276   1.339 0.063 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.692 0.064 1 2
TeO Tellurium monoxide rO=Te 1.825   1.890 0.065 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.768 0.071 1 3
KH Potassium hydride rKH 2.243 ±0.001 2.319 0.076 1 2
BrO Bromine monoxide rOBr 1.718   1.794 0.077 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.527 0.079 5 6
FO Oxygen monofluoride rFO 1.354   1.435 0.081 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.677 0.081 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.677 0.081 2 5
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.688 0.085 1 3
O2+ diatomic oxygen cation rOO 1.116   1.209 0.092 1 2
HNO3 Nitric acid rNO 1.406   1.501 0.095 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.354 0.096 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.693 0.099 1 2
HO2 Hydroperoxy radical rOO 1.331   1.430 0.099 1 2
OH- hydroxide anion rOH 0.964   1.065 0.101 1 2
O2 Oxygen diatomic rO=O 1.208   1.309 0.102 1 2
NaLi lithium sodium rLiNa 2.889   2.992 0.103 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.715 0.104 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.835 0.121 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.230 0.149 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.452 0.151 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.173 0.170 1 2
CaO Calcium monoxide rOCa 1.822   2.045 0.223 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.277 0.237 1 3
C4H10O Methyl propyl ether rCH 1.099   1.462 0.363 1 2
306 molecules.