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Average Bond Length Differences by Model Chemistry

Calculated at QCISD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.097 -0.433 5 13
C6H6 Fulvene rCH 1.130 ±0.030 1.088 -0.042 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.429 -0.038 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.092 -0.034 3 7
ScH Scandium monohydride rScH 1.775 ±0.000 1.749 -0.026 1 2
C2H2O2 Ethanedial rCH 1.132   1.108 -0.024 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.958 -0.022 6 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.451 -0.021 6 8
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
HF+ hydrogen fluoride cation rHF 1.014   0.994 -0.020 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.310 -0.019 1 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.302 -0.019 1 2
NH2F monofluoroamine rNF 1.433   1.415 -0.018 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.093 -0.018 3 4
C4H4N2 Succinonitrile rCC 1.561   1.544 -0.017 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.091 -0.014 1 7
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.278 -0.014 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.502 -0.014 4 5
N(CH3)3 Trimethylamine rCH 1.109   1.096 -0.013 2 8
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.012 1 2
HClO4 perchloric acid rOH 0.980   0.968 -0.012 3 6
HNO3 Nitric acid rNO 1.406   1.395 -0.011 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.339 -0.011 1 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.514 -0.011 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.360 -0.010 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.340 -0.010 3 5
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
CrH Chromium hydride rHCr 1.655 ±0.001 1.646 -0.009 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.389 -0.009 1 3
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.464 -0.009 1 3
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.505 -0.008 9 10
CH3ONO Methyl nitrite rCH 1.102   1.094 -0.008 1 4
CH3ONO Methyl nitrite rNO 1.398   1.390 -0.008 2 6
SiHCl3 Trichlorosilane rSiH 1.464   1.457 -0.007 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.409 -0.006 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C2H3Cl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
C10H8 Azulene rC:C 1.414   1.408 -0.006 7 9
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.912 -0.006 1 2
O2 Oxygen diatomic rO=O 1.208   1.202 -0.005 1 2
C8H8 cubane rCH 1.097   1.092 -0.005 1 9
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.005 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.114 -0.005 1 3
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.005 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.339 -0.005 2 3
SiH3F monofluorosilane rSiH 1.476   1.471 -0.005 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
O2+ diatomic oxygen cation rOO 1.116   1.112 -0.005 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.592 -0.004 2 5
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.341 -0.004 1 2
F2O Difluorine monoxide rFO 1.405   1.401 -0.004 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.384 -0.004 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.004 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.522 -0.003 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.003 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.312 -0.003 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.532 -0.003 1 2
LiOH lithium hydroxide rLiO 1.582   1.579 -0.003 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.399 -0.003 1 4
CuH Copper monohydride rCuH 1.463   1.460 -0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
C5H5N Pyridine rC:C 1.400   1.397 -0.003 2 5
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.501 -0.003 1 2
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.088 -0.003 3 9
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.089 -0.003 2 7
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.355 -0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.346 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
CH3OCHO methyl formate rCH 1.101   1.099 -0.002 3 8
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
CH3ONO Methyl nitrite rCO 1.437   1.435 -0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.735 -0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
HeH+ Helium hydride cation rHHe 0.790   0.789 -0.001 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.186 -0.001 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.001 1 3
CH3OCHO methyl formate rCO 1.437   1.436 -0.001 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
C3H4N2 1H-Pyrazole rCH 1.082   1.081 -0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
C3H4N2 1H-Pyrazole rCH 1.083   1.082 -0.001 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.096 -0.001 5 6
N2O3 Dinitrogen trioxide rN=O 1.202   1.201 -0.001 2 4
C2H Ethynyl radical rC#C 1.217   1.216 -0.001 1 2
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
C6H12 Cyclohexane rCH 1.101   1.101 -0.001 1 7
HBr+ hydrogen bromide cation rHBr 1.448   1.448 0.000 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 0.000 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.088 0.000 2 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.369 0.000 1 5
H2O Water rOH 0.958 ±0.000 0.957 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.969 0.000 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.080 0.000 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.790 0.000 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 0.000 3 5
AlH aluminum monohydride rAlH 1.648   1.648 0.000 1 2
CH3NO nitrosomethane rCH 1.094   1.094 0.000 1 4
B2H6 Diborane rBH 1.320   1.320 0.000 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.512 0.000 2 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.102 0.000 1 6
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 0.000 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.460 0.000 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
SiH2F2 difluorosilane rSiH 1.462   1.462 0.001 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.183 0.001 6 7
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.422 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.001 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.181 0.001 1 3
NO+ nitric oxide cation rN=O 1.066   1.067 0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.002 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.095 0.002 4 8
NF nitrogen fluoride rNF 1.317   1.319 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.096 0.002 4 10
NS+ nitrogen sulfide cation rNS 1.440   1.442 0.002 1 2
CCl2O Phosgene rC=O 1.177   1.178 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.002 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.533 0.002 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.416 0.002 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.316 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
HNCO Isocyanic acid rC=O 1.164   1.166 0.002 3 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
C3H8 Propane rCH 1.096   1.098 0.002 1 4
HS Mercapto radical rSH 1.341   1.343 0.002 1 2
ClCN chlorocyanogen rC#N 1.161   1.163 0.002 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.205 0.002 2 4
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
CH3COCl Acetyl Chloride rCC 1.506   1.508 0.002 1 2
CH2NN diazomethane rC=N 1.300   1.302 0.002 1 2
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
HO2 Hydroperoxy radical rOO 1.331   1.333 0.002 1 2
CH2CO Ketene rC=O 1.162   1.165 0.003 2 3
SiH Silylidyne rSiH 1.520   1.523 0.003 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
CH3COCl Acetyl Chloride rCCl 1.798   1.801 0.003 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.095 0.003 4 11
N3 azide radical rNN 1.181   1.184 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.102 0.003 1 6
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
PH phosphorus monohydride rPH 1.422   1.425 0.003 1 2
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
C4H8 cyclobutane rCH 1.093   1.096 0.003 1 5
CH3NO nitrosomethane rCH 1.092   1.095 0.003 1 5
CF Fluoromethylidyne rCF 1.276   1.279 0.003 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.612 0.003 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.332 0.003 1 2
CN Cyano radical rC#N 1.172   1.175 0.003 1 2
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
SiC silicon monocarbide rCSi 1.722   1.725 0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.256 0.003 1 2
FO Oxygen monofluoride rFO 1.354   1.357 0.003 1 2
CH2NN diazomethane rCH 1.075   1.078 0.003 1 4
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.081 0.003 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
C10H8 Azulene rC:C 1.398   1.401 0.003 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.095 0.003 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.104 0.004 3 8
SiN Silicon nitride rSiN 1.575   1.579 0.004 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.330 0.004 1 2
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.176 0.004 1 2
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C4H6 Cyclobutene rCH 1.083   1.087 0.004 1 5
C10H8 Azulene rC:C 1.405 ±0.001 1.408 0.004 2 9
C2H5N Aziridine rCH 1.084   1.088 0.004 3 6
CH2NN diazomethane rN=N 1.139   1.143 0.004 2 3
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
HS- mercapto anion rSH 1.343   1.347 0.004 1 2
BeH beryllium monohydride rBeH 1.343   1.346 0.004 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.430 0.004 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.512 0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
F2 Fluorine diatomic rFF 1.412   1.416 0.004 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.724 0.004 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.355 0.004 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
C10H8 Azulene rCH 1.084   1.088 0.004 4 14
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.101 0.005 1 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.078 0.005 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 2 6
C6H12 Cyclohexane rCH 1.093   1.098 0.005 1 13
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.768 0.005 1 3
C10H8 Azulene rCH 1.080   1.084 0.005 9 17
BO boron monoxide rB=O 1.205   1.209 0.005 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.005 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.089 0.005 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.085 0.005 5 11
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 4 7
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
PN Phosphorus mononitride rP#N 1.491   1.496 0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.097 0.005 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.334 0.005 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.005 1 2
CP Carbon monophosphide rC#P 1.562   1.567 0.005 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.569 0.005 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.350 0.005 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.717 0.006 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.006 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.413 0.006 2 3
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
BF Boron monofluoride rBF 1.267 ±0.000 1.272 0.006 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.084 0.006 3 9
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
OH- hydroxide anion rOH 0.964   0.970 0.006 1 2
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
NH Imidogen rNH 1.036   1.043 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
BN boron nitride rB=N 1.325   1.331 0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.007 1 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.654 0.007 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.558 0.007 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.093 0.007 1 5
BF3 Borane, trifluoro- rBF 1.307   1.314 0.007 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.774 0.007 1 4
CH3OCHO methyl formate rCO 1.334   1.341 0.007 2 3
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.096 0.007 4 10
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.469 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.811 0.007 8 9
BH Boron monohydride rBH 1.232   1.240 0.007 1 2
BeCl beryllium monochloride rBeCl 1.797   1.804 0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
LiO lithium oxide rLiO 1.688   1.696 0.007 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.585 0.008 1 5
H2CS Thioformaldehyde rC=S 1.611   1.618 0.008 1 2
CH Methylidyne rCH 1.120   1.128 0.008 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.138 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.096 0.008 4 6
AsH3 Arsine rAsH 1.511 ±0.000 1.519 0.008 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.518 0.008 2 3
CH3CH2OH Ethanol rCH 1.088   1.096 0.008 1 5
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.615 0.008 1 2
C10H8 Azulene rCH 1.083   1.091 0.008 5 15
C10H8 Azulene rCH 1.081   1.090 0.008 1 11
C4H6 Cyclobutene rCC 1.517   1.525 0.008 1 3
C4H4N2 Succinonitrile rCC 1.465   1.473 0.008 1 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.940 0.008 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.273 0.009 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.087 0.009 3 8
H2CSe Selenoformaldehyde rC=Se 1.753   1.762 0.009 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.721 0.009 2 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.096 0.009 1 2
P2 Phosphorus diatomic rP#P 1.893   1.902 0.009 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.452 0.009 1 2
C5H5N Pyridine rC:C 1.390   1.399 0.009 3 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.951 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.089 0.010 3 9
NH3BF3 Amminetrifluoroboron rBN 1.673   1.683 0.010 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.885 0.010 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.095 0.010 1 5
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.176 0.010 2 3
CH3CH2O Ethoxy radical rCH 1.086   1.097 0.011 1 4
CS carbon monosulfide rC#S 1.535   1.546 0.011 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.788 0.011 1 4
C3H6 Cyclopropane rCC 1.501   1.512 0.011 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.487 0.011 5 6
C4H4N2 1,3-Diazine rC:N 1.328   1.339 0.011 2 6
SiH3Cl chlorosilane rSiCl 2.051   2.062 0.011 1 2
GeH germylidene rGeH 1.588   1.599 0.011 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.732 0.012 2 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.522 0.012 1 2
BS boron sulfide rBS 1.609   1.621 0.012 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
NH2CONH2 Urea rNH 0.998   1.010 0.012 4 8
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.837 0.012 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.937 0.012 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.045 0.012 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.482 0.012 1 3
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.033 0.013 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.775 0.013 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.705 0.013 1 2
BeS beryllium sulfide rBe=S 1.742   1.755 0.014 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.711 0.014 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.439 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.819 0.015 5 8
CCl2O Phosgene rCCl 1.737   1.751 0.015 2 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.870 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.478 0.015 2 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.710 0.015 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
BeF Beryllium monofluoride rBeF 1.361   1.376 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.509 0.016 2 3
C10H8 Azulene rC:C 1.484   1.500 0.016 7 8
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.097 0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.655 0.016 1 2
C10H8 naphthalene rC:C 1.410   1.426 0.016 2 3
PO- phosphorus monoxide anion rOP 1.540   1.556 0.016 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.187 0.016 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.531 0.016 1 3
AlS Aluminum sulfide rAlS 2.029   2.046 0.017 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.275 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.017 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.260 0.017 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.430 0.017 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.105 0.017 2 7
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.113 0.017 1 2
SiH3F monofluorosilane rSiF 1.595   1.612 0.017 1 2
ClCN chlorocyanogen rCCl 1.629   1.646 0.017 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.694 0.017 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.475 0.018 2 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.515 0.018 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.313 0.018 1 2
CCl2 dichloromethylene rCCl 1.711   1.730 0.018 1 2
C10H8 Azulene rC:C 1.377   1.396 0.019 5 7
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.766 0.019 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.080 0.019 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.945 0.019 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.573 0.019 1 2
SSO Disulfur monoxide rS=O 1.456   1.476 0.020 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.067 0.020 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.434 0.020 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.950 0.020 2 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.086 0.020 1 4
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.987 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.087 0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.730 0.021 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.109 0.021 2 5
MgH+ magnesium monohydride cation rMgH 1.652   1.673 0.021 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.555 0.021 1 2
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
SiF silicon monofluoride rSiF 1.604   1.625 0.021 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.766 0.021 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.157 0.022 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.673 0.022 1 2
SO Sulfur monoxide rS=O 1.481   1.503 0.022 1 2
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.612 0.022 1 2
PF2 Phosphorus difluoride rPF 1.579   1.603 0.024 1 2
AlN Aluminum nitride rN#Al 1.786   1.810 0.024 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.455 0.024 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.036 0.024 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.620 0.024 1 3
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.386 0.025 1 2
CCl carbon monochloride rCCl 1.649   1.674 0.025 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.680 0.025 1 2
S2 Sulfur diatomic rS=S 1.889   1.915 0.025 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.672 0.026 1 2
GeO Germanium monoxide rOGe 1.625   1.650 0.026 1 2
MgCl magnesium monochloride rMgCl 2.199   2.225 0.026 1 2
Cu2 Copper diatomic rCuCu 2.220   2.246 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.913 0.026 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.801 0.026 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.732 0.026 1 2
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
PF phosphorus monofluoride rFP 1.593   1.619 0.027 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.527 0.027 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.047 0.027 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.003 0.027 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.573 0.028 1 4
CaH Calcium monohydride rCaH 2.003 ±0.000 2.031 0.028 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.726 0.028 1 3
As2 Arsenic diatomic rAs#As 2.103   2.131 0.028 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.839 0.029 1 3
BeO beryllium oxide rBe=O 1.331   1.361 0.030 1 2
AlO Aluminum monoxide rAlO 1.618   1.648 0.030 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.332 0.030 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.187 0.030 1 2
MgF Magnesium monofluoride rMgF 1.750   1.780 0.030 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.570 0.031 1 5
C5H8O Cyclopentanone rCC 1.504   1.535 0.031 2 3
HOBr Hypobromous acid rBrO 1.834   1.865 0.031 2 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.431 0.031 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.673 0.032 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.618 0.033 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.199 0.033 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.197 0.034 1 2
As4 Arsenic tetramer rAsAs 2.435   2.469 0.034 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.536 0.034 1 2
MgS magnesium sulfide rMgS 2.143   2.177 0.034 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.093 0.034 1 3
SF Monosulfur monofluoride rSF 1.599   1.634 0.034 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.691 0.035 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.632 0.036 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.772 0.036 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.090 0.037 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.162 0.038 1 5
PCl phosphorus chloride rPCl 2.018   2.056 0.038 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.753 0.039 1 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.651 0.039 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.445 0.041 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.754 0.041 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.393 0.041 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.933 0.041 1 2
Br2 Bromine diatomic rBrBr 2.281   2.324 0.043 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.766 0.045 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.059 0.046 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.182 0.046 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.098 0.046 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.806 0.047 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.779 0.048 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.677 0.048 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.660 0.049 1 2
CaCl calcium monochloride rClCa 2.437   2.487 0.050 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.717 0.051 1 2
NaLi lithium sodium rLiNa 2.889   2.940 0.051 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.041 0.053 1 2
SCl sulfur monochloride rSCl 1.975   2.029 0.053 1 2
GeF Germanium monofluoride rFGe 1.745   1.800 0.055 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.649 0.055 1 2
MgO magnesium oxide rMgO 1.749   1.806 0.057 1 2
BrO Bromine monoxide rOBr 1.718   1.777 0.059 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.670 0.067 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.667 0.069 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.604 0.074 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
C4H10O Methyl propyl ether rCH 1.099   1.409 0.310 1 2
480 molecules.