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Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP=FULL/6-31G*

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
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.090 -0.036 3 7
NSe Nitrogen monoselenide rN=Se 1.652   1.623 -0.029 1 2
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.907 -0.019 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.758 -0.018 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
SiC silicon monocarbide rCSi 1.722   1.708 -0.014 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.013 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
HS+ sulfur monohydride cation rSH 1.374   1.362 -0.012 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.317 -0.012 1 4
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
HeH+ Helium hydride cation rHHe 0.790   0.779 -0.011 1 2
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.520 -0.010 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.586 -0.010 2 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.517 -0.008 1 2
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.490 -0.008 1 2
C10H8 Azulene rC:C 1.414   1.407 -0.007 7 9
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
C3H4O Cyclopropanone rCC 1.575   1.568 -0.007 3 4
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
FO Oxygen monofluoride rFO 1.354   1.348 -0.006 1 2
HO2 Hydroperoxy radical rOO 1.331   1.325 -0.006 1 2
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.287 -0.005 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.086 -0.005 3 9
CH2PH Phosphaethene rCH 1.090 ±0.015 1.085 -0.005 1 3
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.087 -0.005 2 7
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.411 -0.004 1 2
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.003 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.750 -0.003 1 2
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.495 -0.002 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.707 -0.002 1 3
CH2CO Ketene rCH 1.083   1.080 -0.002 1 4
H2 Hydrogen diatomic rHH 0.741   0.739 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.263 -0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.017 -0.001 2 6
C4H8O2 Ethyl acetate rCC 1.515   1.514 -0.001 5 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.028 -0.001 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.101 -0.001 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.525 0.000 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.411 0.000 1 2
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.467 0.000 1 2
NF nitrogen fluoride rNF 1.317   1.317 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
C3H8 Propane rCH 1.096   1.096 0.000 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.564 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.405 0.000 2 9
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.100 0.001 1 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.696 0.001 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.086 0.001 1 2
NO+ nitric oxide cation rN=O 1.066   1.067 0.001 1 2
N3 azide radical rNN 1.181   1.182 0.001 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.254 0.001 1 2
As4 Arsenic tetramer rAsAs 2.435   2.436 0.001 1 2
C10H8 Azulene rC:C 1.398   1.399 0.001 1 3
C3H3NO Oxazole rCO 1.357 ±0.003 1.359 0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.476 0.001 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.371 0.001 1 5
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.102 0.002 3 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.975 0.002 1 2
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.346 0.002 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.331 0.002 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.482 0.003 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.173 0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
C10H8 Azulene rCH 1.084   1.087 0.003 4 14
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.003 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.099 0.003 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.079 0.003 4 7
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
C10H8 Azulene rCH 1.080   1.083 0.004 9 17
BH Boron monohydride rBH 1.232   1.236 0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
SiH3F monofluorosilane rSiH 1.476   1.480 0.004 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.093 0.004 4 10
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.004 1 2
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.091 0.005 1 5
BN boron nitride rB=N 1.325   1.330 0.005 1 2
NH Imidogen rNH 1.036   1.041 0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.348 0.005 1 2
HNO3 Nitric acid rNO 1.406   1.411 0.005 1 2
BO boron monoxide rB=O 1.205   1.210 0.005 1 2
LiOH lithium hydroxide rLiO 1.582   1.587 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
CH Methylidyne rCH 1.120   1.126 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
MgOH magnesium hydroxide rMgO 1.767   1.773 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.084 0.006 3 8
LiNH2 lithium amide rLiN 1.736 ±0.003 1.742 0.006 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
C10H8 Azulene rCH 1.083   1.089 0.007 5 15
C2H2 Acetylene rC#C 1.203   1.209 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
C10H8 Azulene rCH 1.081   1.088 0.007 1 11
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.007 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.092 0.008 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.275 0.008 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.468 0.008 1 2
HO2 Hydroperoxy radical rOH 0.971   0.979 0.008 1 3
CrH Chromium hydride rHCr 1.655 ±0.001 1.663 0.008 1 2
OH Hydroxyl radical rOH 0.970   0.978 0.008 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.008 1 3
HS Mercapto radical rSH 1.341   1.349 0.008 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.354 0.009 2 3
SiH+ silicon monohydride cation rSiH 1.504   1.513 0.009 1 2
H2O Water rOH 0.958 ±0.000 0.967 0.009 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.562 0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.186 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.416 0.009 2 3
BS boron sulfide rBS 1.609   1.619 0.010 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.361 0.010 1 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.088 0.010 1 2
OCSe Carbonyl selenide rC=O 1.159   1.169 0.010 1 2
C10H8 naphthalene rC:C 1.410   1.420 0.010 2 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.687 0.011 1 2
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.214 0.011 2 4
AlS Aluminum sulfide rAlS 2.029   2.040 0.011 1 2
CN Cyano radical rC#N 1.172   1.183 0.011 1 2
BeF Beryllium monofluoride rBeF 1.361   1.373 0.012 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.364 0.012 1 2
CF Fluoromethylidyne rCF 1.276   1.288 0.012 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.659 0.012 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.307 0.012 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.547 0.012 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.487 0.012 1 2
SiH2F2 difluorosilane rSiH 1.462   1.474 0.012 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.341 0.012 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.667 0.013 1 2
CH2CO Ketene rC=O 1.162   1.175 0.013 2 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.780 0.013 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.167 0.013 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
C10H8 Azulene rC:C 1.484   1.498 0.014 7 8
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.194 0.014 1 3
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.286 0.014 1 2
HOBr Hypobromous acid rOH 0.961   0.975 0.014 1 2
HS- mercapto anion rSH 1.343   1.357 0.014 1 2
AlC Aluminum carbide rC=Al 1.955   1.969 0.014 1 2
LiO lithium oxide rLiO 1.688   1.703 0.014 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.751 0.015 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.932 0.015 1 2
MgOH magnesium hydroxide rOH 0.940   0.955 0.015 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.030 0.016 1 2
BeCl beryllium monochloride rBeCl 1.797   1.813 0.016 1 2
AlO Aluminum monoxide rAlO 1.618   1.634 0.016 1 2
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
C10H8 Azulene rC:C 1.377   1.393 0.016 5 7
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
SiF silicon monofluoride rSiF 1.604   1.621 0.017 1 2
PO Phosphorus monoxide rP=O 1.476   1.493 0.017 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.613 0.017 1 2
SF Monosulfur monofluoride rSF 1.599   1.617 0.017 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.018 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.943 0.018 1 4
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.031 0.018 1 2
B2 Boron diatomic rBB 1.590   1.608 0.018 1 2
GeF Germanium monofluoride rFGe 1.745   1.764 0.019 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.467 0.019 1 2
O2 Oxygen diatomic rO=O 1.208   1.226 0.019 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.750 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
C2 Carbon diatomic rC=C 1.243   1.262 0.020 1 2
OH- hydroxide anion rOH 0.964   0.984 0.020 1 2
NaLi lithium sodium rLiNa 2.889   2.909 0.020 1 2
PN Phosphorus mononitride rP#N 1.491   1.511 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.067 0.020 1 3
S2 Sulfur diatomic rS=S 1.889   1.910 0.021 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.435 0.021 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.798 0.021 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.667 0.021 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.951 0.021 1 2
MgH magnesium monohydride rMgH 1.730   1.751 0.022 1 2
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.118 0.022 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.695 0.022 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.538 0.023 1 3
P2 Phosphorus diatomic rP#P 1.893   1.917 0.023 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.533 0.023 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.486 0.024 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.614 0.024 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.057 0.024 1 4
GeH germylidene rGeH 1.588   1.612 0.024 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.722 0.024 1 3
O2+ diatomic oxygen cation rOO 1.116   1.141 0.025 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.738 0.025 1 4
H2Se Hydrogen selenide rSeH 1.460   1.485 0.025 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.284 0.026 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.192 0.026 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.156 0.026 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.785 0.026 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.537 0.026 1 2
AlN Aluminum nitride rN#Al 1.786   1.813 0.027 1 2
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
C5H8O Cyclopentanone rCC 1.504   1.531 0.027 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.622 0.027 1 2
PF2 Phosphorus difluoride rPF 1.579   1.607 0.028 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.624 0.028 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.389 0.028 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.028 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.096 0.029 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
CCl carbon monochloride rCCl 1.649   1.681 0.032 1 2
HOBr Hypobromous acid rBrO 1.834   1.866 0.032 2 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.453 0.032 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.661 0.033 1 2
Br2 Bromine diatomic rBrBr 2.281   2.314 0.033 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.641 0.034 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.673 0.034 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.700 0.035 1 2
BrO Bromine monoxide rOBr 1.718   1.753 0.036 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.199 0.036 1 2
GeO Germanium monoxide rOGe 1.625   1.661 0.036 1 2
SCl sulfur monochloride rSCl 1.975   2.013 0.038 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.649 0.038 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.059 0.038 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.097 0.038 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.470 0.039 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.175 0.039 1 2
SSO Disulfur monoxide rS=O 1.456   1.497 0.041 1 2
SO Sulfur monoxide rS=O 1.481   1.522 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.030 0.042 1 2
SSO Disulfur monoxide rS=S 1.884   1.926 0.042 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.934 0.043 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.588 0.043 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.590 0.051 1 5
KH Potassium hydride rKH 2.243 ±0.001 2.295 0.053 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.772 0.058 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.514 0.066 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.673 0.070 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.699 0.105 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.416 0.114 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.196 0.115 1 2
CaO Calcium monoxide rOCa 1.822   2.048 0.226 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.279 0.239 1 3
C4H10O Methyl propyl ether rCH 1.099   1.411 0.312 1 2
305 molecules.