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Average Bond Length Differences by Model Chemistry

Calculated at CID/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.089 -0.441 5 13
Si2 Silicon diatomic rSiSi 2.246   2.151 -0.095 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.382 -0.085 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.016 -0.062 1 2
PS phosphorus sulfide rP=S 1.900   1.838 -0.062 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.462 -0.054 4 5
HNO3 Nitric acid rNO 1.406   1.358 -0.048 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.083 -0.043 3 7
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.292 -0.037 1 4
NH2F monofluoroamine rNF 1.433   1.397 -0.035 1 2
SiN Silicon nitride rSiN 1.575   1.541 -0.034 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.562 -0.034 2 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.743 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.099 -0.033 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.948 -0.032 6 8
C2H Ethynyl radical rC#C 1.217   1.185 -0.032 1 2
F2 Fluorine diatomic rFF 1.412   1.380 -0.032 1 2
LiO lithium oxide rLiO 1.688   1.660 -0.028 1 2
FO Oxygen monofluoride rFO 1.354   1.327 -0.027 1 2
HO2 Hydroperoxy radical rOO 1.331   1.304 -0.027 1 2
C9H8 Indene rCC 1.415 ±0.170 1.389 -0.026 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.091 -0.024 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.087 -0.024 3 4
LiOH lithium hydroxide rOH 0.969   0.945 -0.024 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.130 -0.024 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.327 -0.023 1 4
C4H8O2 Ethyl acetate rCH 1.105   1.082 -0.023 1 7
HClO4 perchloric acid rOH 0.980   0.958 -0.022 3 6
O2 Oxygen diatomic rO=O 1.208   1.186 -0.022 1 2
O2+ diatomic oxygen cation rOO 1.116   1.095 -0.021 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.586 -0.021 1 2
OCSe Carbonyl selenide rC=O 1.159   1.139 -0.020 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.995 -0.020 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.621 -0.020 1 3
HeH+ Helium hydride cation rHHe 0.790   0.771 -0.019 1 2
CP Carbon monophosphide rC#P 1.562   1.543 -0.019 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.421 -0.019 1 2
C10H8 Azulene rC:C 1.414   1.396 -0.018 7 9
C3H3NO Oxazole rCO 1.357 ±0.003 1.339 -0.018 1 2
BN boron nitride rB=N 1.325   1.307 -0.018 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.397 -0.018 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.081 -0.018 1 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.370 -0.018 1 4
BeO beryllium oxide rBe=O 1.331   1.314 -0.017 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.957 -0.016 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.313 -0.016 1 2
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
N3 azide radical rNN 1.181   1.166 -0.016 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.509 -0.016 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.636 -0.015 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.531 -0.015 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.301 -0.015 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.482 -0.015 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.429 -0.014 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.356 -0.014 1 5
NF nitrogen fluoride rNF 1.317   1.303 -0.014 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.697 -0.014 1 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.167 -0.013 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.013 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.531 -0.013 3 4
C4H8O2 Ethyl acetate rCO 1.345   1.332 -0.013 2 3
PN Phosphorus mononitride rP#N 1.491   1.479 -0.012 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.106 -0.012 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.485 -0.012 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.180 -0.012 2 4
NO+ nitric oxide cation rN=O 1.066   1.054 -0.012 1 2
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
C4H8O2 Ethyl acetate rC=O 1.203   1.191 -0.012 2 4
PO2 Phosphorus dioxide rP=O 1.467   1.455 -0.011 1 2
P2 Phosphorus diatomic rP#P 1.893   1.882 -0.011 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.149 -0.011 2 3
LiOH lithium hydroxide rLiO 1.582   1.571 -0.011 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.451 -0.011 1 2
PO Phosphorus monoxide rP=O 1.476   1.465 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH2CO Ketene rC=O 1.162   1.152 -0.010 2 3
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
BO boron monoxide rB=O 1.205   1.194 -0.010 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.162 -0.010 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.008 -0.010 2 6
C10H8 Azulene rC:C 1.405 ±0.001 1.395 -0.010 2 9
C10H8 Azulene rC:C 1.398   1.388 -0.010 1 3
HO2 Hydroperoxy radical rOH 0.971   0.961 -0.010 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.544 -0.009 1 2
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.744 -0.009 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.082 -0.009 3 9
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.667 -0.009 1 2
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.009 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.082 -0.009 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.083 -0.009 2 7
CS carbon monosulfide rC#S 1.535   1.526 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.406 -0.008 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.922 -0.008 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.517 -0.008 1 3
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.925 -0.007 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.502 -0.007 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.818 -0.007 1 2
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.095 -0.007 1 6
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
C4H8O2 Ethyl acetate rCC 1.508   1.501 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
CH3NO nitrosomethane rCH 1.094   1.087 -0.007 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.007 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.083 -0.007 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.122 -0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.322 -0.007 1 3
H2CS Thioformaldehyde rC=S 1.611   1.604 -0.007 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.165 -0.007 1 2
SiC silicon monocarbide rCSi 1.722   1.715 -0.007 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.633 -0.006 1 2
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.509 -0.006 5 6
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.345 -0.006 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.418 -0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.087 -0.006 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.401 -0.006 2 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.092 -0.006 2 6
CN- cyanide anion rC#N 1.177 ±0.004 1.171 -0.006 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.085 -0.005 1 4
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.005 1 3
GeO Germanium monoxide rOGe 1.625   1.619 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.094 -0.005 1 6
C4H8O2 1,3-Dioxane rCO 1.393   1.388 -0.005 1 2
C10H8 Azulene rCH 1.084   1.079 -0.005 4 14
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.086 -0.005 2 5
HS+ sulfur monohydride cation rSH 1.374   1.370 -0.005 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.772 -0.005 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.087 -0.005 4 11
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.937 -0.005 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.288 -0.004 1 2
H2O Water rOH 0.958 ±0.000 0.953 -0.004 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.078 -0.004 2 5
BeS beryllium sulfide rBe=S 1.742   1.737 -0.004 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.913 -0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.093 -0.004 1 2
C10H8 Azulene rCH 1.080   1.075 -0.004 9 17
HOBr Hypobromous acid rOH 0.961   0.957 -0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.096 -0.004 3 8
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.669 -0.004 1 2
C4H8 cyclobutane rCH 1.093   1.089 -0.004 1 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.254 -0.004 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.004 1 2
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.689 -0.004 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.547 -0.004 3 6
CH3NO nitrosomethane rCH 1.092   1.089 -0.003 1 5
SSO Disulfur monoxide rS=O 1.456   1.453 -0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.093 -0.003 1 5
BS boron sulfide rBS 1.609   1.606 -0.003 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.070 -0.003 5 8
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.644 -0.003 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.717 -0.003 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.262 -0.003 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.163 -0.003 2 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.072 -0.003 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.073 -0.003 4 7
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.508 -0.002 2 3
DO Hydroxyl-d rDO 0.970   0.967 -0.002 1 2
OH Hydroxyl radical rOH 0.970   0.967 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
BF3 Borane, trifluoro- rBF 1.307   1.305 -0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.090 -0.002 3 6
C2H2 Acetylene rC#C 1.203   1.201 -0.002 1 2
AlS Aluminum sulfide rAlS 2.029   2.027 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.090 -0.002 1 3
CuH Copper monohydride rCuH 1.463   1.461 -0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.653 -0.002 1 2
C2H5I Ethyl iodide rHC 1.093   1.091 -0.002 2 6
SSO Disulfur monoxide rS=S 1.884   1.883 -0.002 2 3
C10H8 Azulene rCH 1.083   1.081 -0.002 5 15
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.343 -0.001 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.712 -0.001 1 4
C10H8 Azulene rCH 1.081   1.080 -0.001 1 11
SiH3F monofluorosilane rSiH 1.476   1.475 -0.001 1 3
P2H4 Diphosphine rPH 1.417   1.416 -0.001 1 3
C3O2 Carbon suboxide rC=O 1.146   1.145 -0.001 2 4
CH3I methyl iodide rCH 1.084 ±0.003 1.083 -0.001 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.412 -0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 -0.001 4 5
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.085 -0.001 1 5
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.595 -0.001 1 3
SiH3Cl chlorosilane rSiH 1.475   1.475 0.000 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.695 0.000 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.089 0.000 4 10
LiCl lithium chloride rLiCl 2.021 ±0.000 2.021 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
PO- phosphorus monoxide anion rOP 1.540   1.540 0.000 1 2
CCl2 dichloromethylene rCCl 1.711   1.712 0.000 1 2
P2H4 Diphosphine rPH 1.414   1.414 0.000 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.767 0.000 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.089 0.001 4 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.565 0.001 1 2
B2H6 Diborane rBH 1.320   1.321 0.001 1 3
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.013 0.001 1 2
C10H8 Azulene rC:C 1.484   1.485 0.001 7 8
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
NH Imidogen rNH 1.036   1.038 0.002 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.812 0.002 1 3
SiH2F2 difluorosilane rSiH 1.462   1.463 0.002 1 4
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.086 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.080 0.002 3 8
As2 Arsenic diatomic rAs#As 2.103   2.105 0.002 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
NH2CONH2 Urea rNH 0.998   1.000 0.002 4 8
MgOH magnesium hydroxide rOH 0.940   0.943 0.003 1 3
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.089 0.003 3 5
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.928 0.003 1 4
MgOH magnesium hydroxide rMgO 1.767   1.771 0.004 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.650 0.004 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.928 0.004 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.089 0.004 1 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
C2 Carbon diatomic rC=C 1.243   1.247 0.004 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.319 0.004 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.702 0.004 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.484 0.004 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.543 0.004 1 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.549 0.004 1 4
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
CH3CH2O Ethoxy radical rCH 1.086   1.091 0.005 1 4
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
HCCl Chloromethylene rCCl 1.696 ±0.003 1.701 0.005 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.880 0.005 1 2
BeCl beryllium monochloride rBeCl 1.797   1.802 0.005 1 2
SO Sulfur monoxide rS=O 1.481   1.486 0.005 1 2
HOBr Hypobromous acid rBrO 1.834   1.839 0.005 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.768 0.006 1 3
CH Methylidyne rCH 1.120   1.126 0.006 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.006 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.510 0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.592 0.006 1 3
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.137 0.007 1 2
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
C10H8 Azulene rC:C 1.377   1.384 0.007 5 7
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.439 0.008 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.611 0.008 1 3
As4 Arsenic tetramer rAsAs 2.435   2.443 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.097 0.009 2 7
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.469 0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.715 0.009 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.756 0.009 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.864 0.010 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.719 0.010 1 3
BeF Beryllium monofluoride rBeF 1.361   1.371 0.010 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.043 0.010 1 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
S2 Sulfur diatomic rS=S 1.889   1.900 0.011 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.732 0.011 1 2
PF2 Phosphorus difluoride rPF 1.579   1.590 0.011 1 2
AlH aluminum monohydride rAlH 1.648   1.659 0.011 1 2
BH Boron monohydride rBH 1.232   1.243 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.062 0.011 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.286 0.011 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.286 0.011 1 2
HS Mercapto radical rSH 1.341   1.352 0.012 1 2
DS Mercapto-d rSD 1.341   1.352 0.012 1 2
PH phosphorus monohydride rPH 1.422   1.434 0.012 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.938 0.012 1 2
SiF silicon monofluoride rSiF 1.604   1.617 0.012 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.005 0.013 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.513 0.013 1 2
SiH Silylidyne rSiH 1.520   1.533 0.013 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.339 0.013 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.603 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.608 0.013 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.079 0.013 1 4
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.285 0.013 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.417 0.013 1 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.171 0.014 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.489 0.014 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.150 0.014 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.463 0.014 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.076 0.015 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.671 0.015 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.186 0.015 1 2
PF phosphorus monofluoride rFP 1.593   1.608 0.015 1 2
BeH beryllium monohydride rBeH 1.343   1.358 0.016 1 2
CCl carbon monochloride rCCl 1.649   1.665 0.016 1 2
CaO Calcium monoxide rOCa 1.822   1.838 0.016 1 2
HS- mercapto anion rSH 1.343   1.359 0.016 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.551 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.182 0.016 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.761 0.017 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.791 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
MgS magnesium sulfide rMgS 2.143   2.160 0.017 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.312 0.018 1 2
SF Monosulfur monofluoride rSF 1.599   1.617 0.018 1 2
AlC Aluminum carbide rC=Al 1.955   1.973 0.018 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.085 0.018 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.077 0.018 1 3
C5H8O Cyclopentanone rCC 1.504   1.522 0.018 2 3
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.019 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
H2Se Hydrogen selenide rSeH 1.460   1.481 0.021 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.075 0.021 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.532 0.021 1 2
MgO magnesium oxide rMgO 1.749   1.772 0.023 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.759 0.023 1 2
MgCl magnesium monochloride rMgCl 2.199   2.222 0.023 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.619 0.023 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.738 0.024 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.024 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.915 0.024 1 2
MgF Magnesium monofluoride rMgF 1.750   1.774 0.024 1 2
B2 Boron diatomic rBB 1.590   1.615 0.025 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.540 0.025 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.446 0.025 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.654 0.026 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.328 0.027 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.786 0.027 1 2
GeH germylidene rGeH 1.588   1.616 0.028 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.660 0.028 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.192 0.028 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.420 0.028 1 2
Br2 Bromine diatomic rBrBr 2.281   2.309 0.028 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.042 0.029 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.640 0.031 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.500 0.031 1 2
MgH magnesium monohydride rMgH 1.730   1.761 0.031 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.167 0.031 1 2
PCl phosphorus chloride rPCl 2.018   2.050 0.032 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.276 0.034 1 2
AlN Aluminum nitride rN#Al 1.786   1.820 0.034 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.921 0.035 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.702 0.036 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.025 0.037 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.769 0.038 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.391 0.038 1 2
IF Iodine monofluoride rFI 1.910   1.949 0.039 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.693 0.041 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.363 0.042 1 2
GeF Germanium monofluoride rFGe 1.745   1.788 0.042 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.653 0.043 1 2
SCl sulfur monochloride rSCl 1.975   2.018 0.043 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.046 0.043 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.710 0.043 1 2
BrO Bromine monoxide rOBr 1.718   1.764 0.046 1 2
I2 Iodine diatomic rII 2.665   2.712 0.047 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.869 0.048 1 2
AlO Aluminum monoxide rAlO 1.618   1.666 0.048 1 2
NaLi lithium sodium rLiNa 2.889   2.938 0.049 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.135 0.054 1 2
Cu2 Copper diatomic rCuCu 2.220   2.277 0.057 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.652 0.058 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.112 0.061 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.509 0.061 5 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.596 0.066 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.261 0.221 1 3
C4H10O Methyl propyl ether rCH 1.099   1.396 0.297 1 2
396 molecules.