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Average Bond Length Differences by Model Chemistry

Calculated at B3LYPultrafine/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.705 -0.069 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.878 -0.048 1 2
LiOH lithium hydroxide rLiO 1.582   1.538 -0.044 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.731 -0.044 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.524 -0.040 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.091 -0.035 3 7
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
GeF Germanium monofluoride rFGe 1.745   1.717 -0.028 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.712 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.715 -0.016 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
LiO lithium oxide rLiO 1.688   1.675 -0.013 1 2
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.323 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.087 -0.005 2 7
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.087 -0.004 3 9
C10H8 Azulene rC:C 1.414   1.410 -0.004 7 9
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
CH3NO nitrosomethane rCH 1.094   1.091 -0.003 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.088 -0.003 1 2
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.002 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
C10H8 Azulene rC:C 1.398   1.397 -0.001 1 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.072 -0.001 5 8
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
C4H8 cyclobutane rCH 1.093   1.093 0.000 1 5
C10H8 Azulene rCH 1.080   1.080 0.000 9 17
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.094 0.001 4 8
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C2H2 Acetylene rC#C 1.203   1.204 0.001 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.254 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C3H8 Propane rCH 1.096   1.097 0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.102 0.002 3 8
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.101 0.002 1 6
C10H8 Azulene rCH 1.084   1.086 0.002 4 14
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
CH3NO nitrosomethane rCH 1.092   1.095 0.003 1 5
C10H8 Azulene rC:C 1.405 ±0.001 1.409 0.004 2 9
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.101 0.005 1 5
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.670 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
C4H8O2 Ethyl acetate rCC 1.508   1.513 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.097 0.005 1 3
C2H5I Ethyl iodide rHC 1.093   1.098 0.005 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.095 0.006 4 10
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.094 0.006 4 6
C10H8 Azulene rCH 1.083   1.089 0.006 5 15
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.092 0.006 1 5
C10H8 Azulene rCH 1.081   1.088 0.006 1 11
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.085 0.007 3 8
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.168 0.007 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.479 0.008 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.745 0.009 1 2
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
LiOH lithium hydroxide rOH 0.969   0.978 0.009 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.038 0.009 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.094 0.010 1 2
CN Cyano radical rC#N 1.172   1.182 0.010 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.525 0.010 5 6
GeO Germanium monoxide rOGe 1.625   1.635 0.010 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.521 0.011 2 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
C10H8 Azulene rC:C 1.377   1.389 0.012 5 7
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
HeH+ Helium hydride cation rHHe 0.790   0.803 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
N2 Nitrogen diatomic rN#N 1.098   1.113 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.016 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.345 0.016 1 4
OCSe Carbonyl selenide rC=O 1.159   1.175 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
BeH beryllium monohydride rBeH 1.343   1.360 0.017 1 2
SiH3F monofluorosilane rSiH 1.476   1.493 0.017 1 3
BH Boron monohydride rBH 1.232   1.250 0.018 1 2
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.019 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.692 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.085 0.019 1 4
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.875 0.020 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.481 0.021 1 2
SiH2F2 difluorosilane rSiH 1.462   1.483 0.022 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.137 0.022 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.226 0.023 2 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.776 0.023 1 2
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
CH2CO Ketene rC=O 1.162   1.186 0.024 2 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.345 0.024 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.559 0.024 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.720 0.025 1 3
N3 azide radical rNN 1.181   1.206 0.025 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.153 0.025 1 2
CH Methylidyne rCH 1.120   1.145 0.025 1 2
NaLi lithium sodium rLiNa 2.889   2.914 0.025 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.501 0.026 1 2
BN boron nitride rB=N 1.325   1.352 0.027 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.720 0.028 1 2
HS+ sulfur monohydride cation rSH 1.374   1.402 0.028 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.553 0.028 1 3
C10H8 Azulene rC:C 1.484   1.513 0.029 7 8
C5H6 Propellane rCC 1.525 ±0.002 1.554 0.029 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.545 0.030 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.685 0.030 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.389 0.032 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.393 0.032 1 2
BO boron monoxide rB=O 1.205   1.237 0.032 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.741 0.032 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.377 0.033 2 3
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.403 0.034 1 5
H2Se Hydrogen selenide rSeH 1.460   1.494 0.034 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.545 0.035 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 1.008 0.035 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.690 0.035 1 2
HO2 Hydroperoxy radical rOH 0.971   1.008 0.037 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.383 0.038 2 3
GeH germylidene rGeH 1.588   1.626 0.038 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.453 0.038 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.303 0.038 1 2
H2O Water rOH 0.958 ±0.000 0.996 0.039 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 1.006 0.039 1 3
F2 Fluorine diatomic rFF 1.412   1.451 0.039 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.543 0.039 1 2
MgH magnesium monohydride rMgH 1.730   1.769 0.040 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.507 0.040 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.369 0.040 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.455 0.041 1 2
C5H8O Cyclopentanone rCC 1.504   1.545 0.041 2 3
HS Mercapto radical rSH 1.341   1.382 0.041 1 2
C3O2 Carbon suboxide rC=O 1.146   1.187 0.041 2 4
PH phosphorus monohydride rPH 1.422   1.463 0.041 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.195 0.041 1 2
B2 Boron diatomic rBB 1.590   1.631 0.041 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.392 0.041 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.490 0.042 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.316 0.042 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.595 0.042 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.453 0.042 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.309 0.042 1 2
SiH Silylidyne rSiH 1.520   1.564 0.044 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.217 0.047 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.362 0.047 1 2
HS- mercapto anion rSH 1.343   1.390 0.047 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.339 0.047 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.040 0.047 1 2
H2CS Thioformaldehyde rC=S 1.611   1.658 0.048 1 2
OH Hydroxyl radical rOH 0.970   1.018 0.048 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.726 0.050 1 2
SbH3 Stibine rSbH 1.700 ±0.000 1.750 0.050 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.458 0.051 2 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.231 0.051 1 3
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.703 0.052 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.969 0.052 1 2
CF Fluoromethylidyne rCF 1.276   1.329 0.053 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.709 0.053 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.997 0.055 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.476 0.055 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.073 0.059 1 2
PN Phosphorus mononitride rP#N 1.491   1.551 0.060 1 2
SiF silicon monofluoride rSiF 1.604   1.666 0.061 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.639 0.062 1 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.669 0.062 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.652 0.062 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.710 0.063 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.988 0.063 1 4
SiH3F monofluorosilane rSiF 1.595   1.659 0.065 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.457 0.065 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.575 0.065 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.719 0.067 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.419 0.067 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.088 0.068 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.004 0.070 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.666 0.070 2 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.711 0.071 1 2
FO Oxygen monofluoride rFO 1.354   1.430 0.076 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.525 0.077 5 6
AlC Aluminum carbide rC=Al 1.955   2.033 0.078 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.839 0.080 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.617 0.083 1 2
HNO3 Nitric acid rNO 1.406   1.490 0.084 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.327 0.084 1 2
CI4 tetraiodomethane rCI 2.157 ±0.010 2.243 0.086 1 2
PF2 Phosphorus difluoride rPF 1.579   1.666 0.087 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.359 0.087 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.345 0.087 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.099 0.087 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.550 0.088 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.734 0.088 1 2
IF Iodine monofluoride rFI 1.910   2.001 0.091 1 2
HO2 Hydroperoxy radical rOO 1.331   1.422 0.092 1 2
TeO Tellurium monoxide rO=Te 1.825   1.918 0.093 1 2
O2 Oxygen diatomic rO=O 1.208   1.300 0.093 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.172 0.094 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.088 0.094 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.025 0.096 1 2
PO Phosphorus monoxide rP=O 1.476   1.575 0.100 1 2
OH- hydroxide anion rOH 0.964   1.064 0.100 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.698 0.102 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.870 0.103 1 4
SF Monosulfur monofluoride rSF 1.599   1.703 0.104 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.637 0.107 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.607 0.110 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.278 0.114 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.896 0.119 1 4
AlBr Aluminum monobromide rAlBr 2.295   2.414 0.119 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.545 0.121 1 2
BrO Bromine monoxide rOBr 1.718   1.841 0.124 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.754 0.125 1 2
PS phosphorus sulfide rP=S 1.900   2.035 0.135 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.680 0.135 1 4
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.070 0.136 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.834 0.136 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.676 0.137 1 5
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.171 0.138 1 4
SO Sulfur monoxide rS=O 1.481   1.623 0.142 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.194 0.144 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.576 0.144 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.858 0.145 1 4
SSO Disulfur monoxide rS=O 1.456   1.605 0.149 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.686 0.149 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.316 0.150 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.246 0.151 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.233 0.152 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.133 0.159 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.027 0.159 1 2
As4 Arsenic tetramer rAsAs 2.435   2.596 0.161 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.594 0.163 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.763 0.167 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.232 0.171 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.242 0.175 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.337 0.180 1 2
S2 Sulfur diatomic rS=S 1.889   2.082 0.192 1 2
Br2 Bromine diatomic rBrBr 2.281   2.475 0.194 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.500 0.199 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.817 0.207 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.528 0.208 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.679 0.210 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.350 0.214 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.822 0.219 1 3
SCl sulfur monochloride rSCl 1.975   2.219 0.243 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.958 0.244 1 3
SSO Disulfur monoxide rS=S 1.884   2.129 0.245 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.233 0.245 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.851 0.258 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.322 0.263 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.164 0.273 1 2
CaO Calcium monoxide rOCa 1.822   2.109 0.287 1 2
C4H10O Methyl propyl ether rCH 1.099   1.453 0.354 1 2
301 molecules.