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 B2PLYP/6-31+G**

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
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.088 -0.038 3 7
NSe Nitrogen monoselenide rN=Se 1.652   1.615 -0.037 1 2
C2H2O2 Ethanedial rCH 1.132   1.104 -0.028 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.750 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.096 -0.021 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.087 -0.018 1 7
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.518 -0.016 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
LiOH lithium hydroxide rOH 0.969   0.954 -0.015 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.306 -0.015 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.252 -0.012 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.011 1 2
SiC silicon monocarbide rCSi 1.722   1.711 -0.011 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.585 -0.011 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.699 -0.010 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.320 -0.009 1 4
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
B2H6 Diborane rBH 1.320   1.311 -0.009 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.284 -0.008 1 2
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
CH3CH2OH Ethanol rCH 1.098   1.091 -0.007 1 6
C10H8 Azulene rC:C 1.414   1.408 -0.007 7 9
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
C5H6 Propellane rCC 1.525 ±0.002 1.519 -0.006 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.747 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.085 -0.006 3 9
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
CH2PH Phosphaethene rCH 1.090 ±0.015 1.084 -0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.086 -0.006 2 7
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
H2Se Hydrogen selenide rSeH 1.460   1.455 -0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.085 -0.005 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.520 -0.005 1 3
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.005 2 6
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.004 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.098 -0.004 1 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
CH2CO Ketene rCH 1.083   1.079 -0.003 1 4
C2H Ethynyl radical rC#C 1.217   1.213 -0.003 1 2
CH3NO nitrosomethane rCH 1.094   1.091 -0.003 1 4
BH Boron monohydride rBH 1.232   1.229 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.739 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.690 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.544 -0.002 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.671 -0.002 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.509 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.092 -0.002 4 10
HOCl hypochlorous acid rOH 0.973 ±0.002 0.971 -0.002 1 2
SiH3F monofluorosilane rSiH 1.476   1.474 -0.002 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.506 -0.002 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.513 -0.002 5 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
SiH3Cl chlorosilane rSiH 1.475   1.474 -0.001 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.343 -0.001 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.447 -0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.479 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.098 -0.001 1 6
CH3CHS Thioacetaldehyde rCH 1.090   1.089 -0.001 2 5
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.098 -0.001 2 6
HF+ hydrogen fluoride cation rHF 1.014   1.014 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
HBr hydrogen bromide rHBr 1.414 ±0.000 1.414 -0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.100 0.000 3 8
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.695 0.000 1 3
CH3NO nitrosomethane rCH 1.092   1.092 0.000 1 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.096 0.000 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.498 0.001 1 2
C3H4O Cyclopropanone rCC 1.575   1.576 0.001 3 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.416 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
CH Methylidyne rCH 1.120   1.121 0.001 1 2
GeH germylidene rGeH 1.588   1.589 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.093 0.001 3 9
C10H8 Azulene rCH 1.084   1.085 0.001 4 14
C3H4 cyclopropene rCH 1.088   1.090 0.002 1 6
C10H8 Azulene rC:C 1.405 ±0.001 1.406 0.002 2 9
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
BeH beryllium monohydride rBeH 1.343   1.344 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.077 0.002 2 6
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.077 0.002 4 7
C3H3NO Oxazole rCH 1.073 ±0.001 1.075 0.002 5 8
C10H8 Azulene rC:C 1.398   1.400 0.002 1 3
C10H8 Azulene rCH 1.080   1.082 0.002 9 17
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.423 0.002 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.679 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.512 0.002 2 3
N3 azide radical rNN 1.181   1.184 0.003 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.003 1 3
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.089 0.003 1 5
C3H3NO Oxazole rCO 1.357 ±0.003 1.360 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.092 0.003 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.945 0.003 1 2
AlO Aluminum monoxide rAlO 1.618   1.621 0.003 1 2
NH Imidogen rNH 1.036   1.040 0.003 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.464 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.093 0.004 4 10
SiH+ silicon monohydride cation rSiH 1.504   1.508 0.004 1 2
HS Mercapto radical rSH 1.341   1.345 0.004 1 2
PH phosphorus monohydride rPH 1.422   1.426 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.089 0.004 2 4
C3H3NO Oxazole rCO 1.370 ±0.002 1.374 0.004 1 5
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.415 0.004 1 2
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
SiH2F2 difluorosilane rSiH 1.462   1.466 0.005 1 4
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.334 0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.279 0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.083 0.005 3 8
C10H8 Azulene rCH 1.081   1.086 0.005 1 11
C10H8 Azulene rCH 1.083   1.088 0.005 5 15
CHONH2 formamide rNH 1.001   1.006 0.005 3 6
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.006 1 3
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
HS- mercapto anion rSH 1.343   1.349 0.006 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.503 0.006 1 2
BN boron nitride rB=N 1.325   1.331 0.006 1 2
SiH Silylidyne rSiH 1.520   1.526 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
OH Hydroxyl radical rOH 0.970   0.976 0.007 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.537 0.007 1 2
HO2 Hydroperoxy radical rOO 1.331   1.338 0.007 1 2
HO2 Hydroperoxy radical rOH 0.971   0.978 0.007 1 3
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.232 0.008 1 2
HNO3 Nitric acid rNO 1.406   1.414 0.008 1 2
BeCl beryllium monochloride rBeCl 1.797   1.806 0.009 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.926 0.009 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.664 0.009 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.563 0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.620 0.010 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
F2 Fluorine diatomic rFF 1.412   1.422 0.010 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.355 0.010 2 3
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
C2H2 Acetylene rC#C 1.203   1.213 0.010 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.191 0.011 1 3
As4 Arsenic tetramer rAsAs 2.435   2.446 0.011 1 2
CH3CH2OH Ethanol rCH 1.086   1.097 0.011 2 8
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.658 0.011 1 2
BO boron monoxide rB=O 1.205   1.216 0.011 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.089 0.012 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.526 0.012 1 3
OCSe Carbonyl selenide rC=O 1.159   1.171 0.012 1 2
CN Cyano radical rC#N 1.172   1.184 0.012 1 2
FO Oxygen monofluoride rFO 1.354   1.366 0.012 1 2
C10H8 naphthalene rC:C 1.410   1.422 0.012 2 3
BS boron sulfide rBS 1.609   1.622 0.012 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.167 0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.128 0.013 1 2
MgH magnesium monohydride rMgH 1.730   1.743 0.013 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.025 0.013 1 2
CH2CO Ketene rC=O 1.162   1.175 0.013 2 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.609 0.013 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.280 0.014 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.781 0.014 1 4
C10H8 Azulene rC:C 1.484   1.498 0.014 7 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.143 0.015 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.422 0.015 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.218 0.015 2 4
MgOH magnesium hydroxide rOH 0.940   0.956 0.016 1 3
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
C10H8 Azulene rC:C 1.377   1.394 0.016 5 7
CF Fluoromethylidyne rCF 1.276   1.293 0.017 1 2
AlS Aluminum sulfide rAlS 2.029   2.046 0.017 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.942 0.017 1 4
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
NF nitrogen fluoride rNF 1.317   1.335 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.347 0.019 1 3
PN Phosphorus mononitride rP#N 1.491   1.510 0.019 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.371 0.020 1 4
O2 Oxygen diatomic rO=O 1.208   1.228 0.020 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.279 0.021 1 2
PS phosphorus sulfide rP=S 1.900   1.921 0.021 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.798 0.021 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.072 0.021 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.757 0.021 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.951 0.022 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.179 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.265 0.022 1 2
B2 Boron diatomic rBB 1.590   1.613 0.023 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.375 0.023 1 2
AlC Aluminum carbide rC=Al 1.955   1.978 0.023 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.056 0.023 1 4
P2 Phosphorus diatomic rP#P 1.893   1.917 0.024 1 2
CCl carbon monochloride rCCl 1.649   1.673 0.024 1 2
LiO lithium oxide rLiO 1.688   1.712 0.024 1 2
C5H8O Cyclopentanone rCC 1.504   1.528 0.024 2 3
AlN Aluminum nitride rN#Al 1.786   1.811 0.024 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.722 0.025 1 3
O2+ diatomic oxygen cation rOO 1.116   1.141 0.025 1 2
NaLi lithium sodium rLiNa 2.889   2.914 0.025 1 2
LiOH lithium hydroxide rLiO 1.582   1.607 0.025 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.665 0.026 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.952 0.026 1 2
BeF Beryllium monofluoride rBeF 1.361   1.387 0.026 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.488 0.026 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.122 0.026 1 2
BrO Bromine monoxide rOBr 1.718   1.744 0.027 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.604 0.027 1 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.028 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.592 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
HOBr Hypobromous acid rBrO 1.834   1.862 0.028 2 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.301 0.029 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.193 0.029 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.324 0.030 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.196 0.030 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.092 0.030 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.885 0.030 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.391 0.030 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.202 0.031 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.638 0.031 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.112 0.032 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.768 0.032 1 2
PO Phosphorus monoxide rP=O 1.476   1.508 0.032 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.099 0.032 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.054 0.034 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.794 0.035 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.645 0.035 1 2
Br2 Bromine diatomic rBrBr 2.281   2.318 0.036 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.751 0.037 1 3
SiH3F monofluorosilane rSiF 1.595   1.631 0.037 1 2
S2 Sulfur diatomic rS=S 1.889   1.926 0.037 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.571 0.037 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.097 0.039 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.506 0.039 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.175 0.039 1 2
SCl sulfur monochloride rSCl 1.975   2.016 0.040 1 2
SO Sulfur monoxide rS=O 1.481   1.521 0.040 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.695 0.041 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.669 0.041 1 2
SSO Disulfur monoxide rS=S 1.884   1.926 0.042 2 3
KH Potassium hydride rKH 2.243 ±0.001 2.284 0.042 1 2
SF Monosulfur monofluoride rSF 1.599   1.642 0.043 1 2
SiF silicon monofluoride rSiF 1.604   1.647 0.043 1 2
GeO Germanium monoxide rOGe 1.625   1.668 0.043 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.474 0.043 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.634 0.043 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.640 0.044 1 3
SSO Disulfur monoxide rS=O 1.456   1.500 0.044 1 2
PF2 Phosphorus difluoride rPF 1.579   1.624 0.044 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.936 0.045 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.033 0.045 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.691 0.045 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.777 0.046 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.821 0.046 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.595 0.050 1 4
GeF Germanium monofluoride rFGe 1.745   1.796 0.050 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.716 0.051 1 2
MgOH magnesium hydroxide rMgO 1.767   1.818 0.051 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.595 0.056 1 5
C4H8O2 Ethyl acetate rCO 1.448   1.513 0.065 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.782 0.069 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.695 0.092 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.720 0.126 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.476 0.174 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.279 0.239 1 3
CaO Calcium monoxide rOCa 1.822   2.079 0.256 1 2
C4H10O Methyl propyl ether rCH 1.099   1.416 0.317 1 2
302 molecules.