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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
PS phosphorus sulfide rP=S 1.900   1.836 -0.064 1 2
Si2 Silicon diatomic rSiSi 2.246   2.187 -0.059 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.525 -0.035 3 5
CN Cyano radical rC#N 1.172   1.138 -0.033 1 2
C6H5OCH3 Anisole rCO 1.399   1.367 -0.032 1 7
SiN Silicon nitride rSiN 1.575   1.547 -0.028 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.508 -0.028 1 5
C2H Ethynyl radical rC#C 1.217   1.190 -0.027 1 2
CP Carbon monophosphide rC#P 1.562   1.543 -0.019 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.227 -0.019 1 2
C2H2O2 Ethanedial rCH 1.132   1.116 -0.016 1 3
HO2 Hydroperoxy radical rOO 1.331   1.315 -0.015 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.100 -0.015 1 2
MgO magnesium oxide rMgO 1.749   1.734 -0.015 1 2
C7H16 heptane rCH 1.121 ±0.007 1.106 -0.015 1 8
C6H5OCH3 Anisole rCO 1.433   1.419 -0.014 7 8
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.966 -0.014 6 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.099 -0.013 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.518 -0.013 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.106 -0.011 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.100 -0.011 3 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.463 -0.010 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.521 -0.009 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.526 -0.009 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.466 -0.009 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.006 -0.009 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.538 -0.008 1 2
C3H6O Propylene oxide rCC 1.513   1.505 -0.008 2 6
N(CH3)3 Trimethylamine rCH 1.109   1.101 -0.008 2 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.363 -0.007 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.098 -0.007 2 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.391 -0.007 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.343 -0.007 1 4
C9H8 Indene rCC 1.415 ±0.170 1.409 -0.006 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.211 -0.006 2 5
C7H16 heptane rCC 1.534   1.529 -0.005 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.288 -0.004 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.476 -0.004 1 2
SH+ sulfur monohydride cation rHS 1.374   1.371 -0.004 1 2
C5H8 Cyclopentene rCC 1.518   1.514 -0.004 2 4
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.598 -0.003 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.541 -0.003 3 4
CH3ONO Methyl nitrite rCO 1.437   1.434 -0.003 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.078 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.100 -0.003 1 6
BN boron nitride rB=N 1.325   1.322 -0.003 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.432 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.410 -0.002 8 9
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.504 -0.002 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.089 -0.001 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
CH3ONO Methyl nitrite rCH 1.102   1.101 -0.001 1 4
HClO4 perchloric acid rHO 0.980   0.979 -0.001 3 6
CH3ONO Methyl nitrite rNO 1.398   1.397 -0.001 2 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.426 -0.000 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.448 -0.000 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 -0.000 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.565 0.000 3 4
C6H6 Fulvene rCC 1.476 ±0.008 1.476 0.000 5 6
CH3OCHO methyl formate rCO 1.437   1.437 0.000 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.790 0.000 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.514 0.000 1 4
NF nitrogen fluoride rNF 1.317   1.318 0.001 1 2
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
H2Se Hydrogen selenide rHSe 1.460   1.461 0.001 1 2
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
C4H6O Cyclobutanone rCC 1.556   1.557 0.001 3 5
C6H8 1,3-Cyclohexadiene rCH 1.100   1.102 0.002 5 11
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.221 0.002 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.002 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.511 0.002 2 3
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.415 0.003 5 8
CH2CHCl Ethene, chloro- rCH 1.090   1.093 0.003 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.417 0.003 1 2
C8H8 cubane rCH 1.097   1.100 0.003 1 9
C4H6 Bicyclo[1.1.0]butane rCH 1.093   1.096 0.003 3 8
C6H8 1,3-Cyclohexadiene rCC 1.466   1.469 0.003 2 3
GeH germylidene rHGe 1.588   1.591 0.003 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.319 0.003 1 3
N3 azide radical rNN 1.181   1.185 0.004 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.074 0.004 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.514 0.004 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.474 0.004 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.392 0.004 1 4
HNO3 Nitric acid rNO 1.406   1.410 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.091   1.095 0.004 8 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.104 0.004 3 6
CH3CH2CHO Propanal rCH 1.096   1.100 0.004 1 5
CH2 Methylene rCH 1.085   1.089 0.004 1 2
CH3NC methyl isocyanide rCH 1.094   1.098 0.004 1 4
CH3CCH propyne rCH 1.096   1.101 0.005 1 5
C3H4O Cyclopropanone rCC 1.575   1.580 0.005 3 4
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 7
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.350 0.005 2 3
C3H6O 2-Propen-1-ol rCH 1.092   1.097 0.005 6 7
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
C4H6 Cyclobutene rCC 1.517   1.522 0.005 1 3
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.475 0.005 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
PO Phosphorus monoxide rP=O 1.476   1.481 0.005 1 2
P2H4 H2PPH2 rPH 1.417   1.422 0.005 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.095 0.005 1 7
CH3CH2CHO Propanal rCH 1.115   1.120 0.005 3 10
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.533 0.005 1 3
C6H12 Cyclohexane rCH 1.101   1.107 0.006 1 7
CH3ONO Methyl nitrite rCH 1.090   1.096 0.006 1 3
CH2CO Ketene rCH 1.083   1.088 0.006 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
C3H6O 2-Propen-1-ol rCH 1.102   1.108 0.006 3 5
SiHCl3 Trichlorosilane rSiH 1.464   1.470 0.006 1 2
CH3OCHO methyl formate rCH 1.101   1.107 0.006 3 8
HO2 Hydroperoxy radical rOH 0.971   0.977 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.104 0.006 2 6
CH3CH2SH ethanethiol rCH 1.095   1.101 0.006 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.522 0.006 4 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.948 0.006 1 2
SiH3Cl chlorosilane rSiH 1.475   1.481 0.007 1 3
H2O Water rOH 0.958 ±0.000 0.964 0.007 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.486 0.007 1 2
CH3CHO Acetaldehyde rCH 1.114   1.121 0.007 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.097 0.007 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.558 0.007 3 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.104 0.007 5 6
LiCl- lithium chloride anion rLiCl 2.180   2.187 0.007 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.107 0.007 1 11
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.932 0.007 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.195 0.008 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.098 0.008 1 2
P2H4 H2PPH2 rPH 1.414   1.422 0.008 1 4
B2H6 Diborane rBH 1.320   1.328 0.008 1 3
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.098 0.008 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.103 0.008 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.323 0.008 1 2
C3H8 Propane rCH 1.096   1.104 0.008 1 4
CF Fluoromethylidyne rCF 1.276   1.285 0.008 1 2
C4H6 Cyclobutene rCH 1.094   1.103 0.009 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.104 0.009 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
BeH beryllium monohydride rBeH 1.343   1.352 0.009 1 2
CH2NN diazomethane rN=N 1.139   1.148 0.009 2 3
C4H8 cyclobutane rCH 1.093   1.102 0.009 1 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.323 0.009 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.514 0.009 1 2
NH Imidogen rNH 1.036   1.045 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.101 0.009 1 3
C3H6 Cyclopropane rCH 1.083   1.092 0.009 1 4
CH3CH2SH ethanethiol rCH 1.092   1.101 0.009 1 5
SiH+ silicon monohydride cation rHSi 1.504   1.513 0.009 1 2
SH Mercapto radical rSH 1.341   1.350 0.009 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.108 0.009 2 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.358 0.009 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.284 0.009 1 2
HOCl hypochlorous acid rOH 0.964   0.973 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.661 0.010 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
DS Mercapto-d rSD 1.341   1.350 0.010 1 2
CH3OCHO methyl formate rCH 1.086   1.096 0.010 1 5
C2H5N Aziridine rCH 1.083   1.093 0.010 3 5
AlH aluminum monohydride rAlH 1.648   1.658 0.010 1 2
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.100 0.010 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.814 0.010 8 9
C2H5N Aziridine rCH 1.084   1.094 0.010 3 6
PH phosphorus monohydride rPH 1.422   1.433 0.010 1 2
C6H12 Cyclohexane rCH 1.093   1.104 0.010 1 13
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.102 0.010 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.101 0.010 2 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.108 0.011 9 10
CH3CH2SH ethanethiol rCH 1.090   1.101 0.011 2 7
C3H4 cyclopropene rCH 1.088   1.099 0.011 1 6
CH2CHF Ethene, fluoro- rCH 1.082   1.093 0.011 1 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.481 0.011 1 2
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
N2O3 Dinitrogen trioxide rN=O 1.202   1.214 0.012 2 4
C2H2 Acetylene rCH 1.063   1.075 0.012 1 3
BO boron monoxide rB=O 1.205   1.216 0.012 1 2
C4H6 Cyclobutene rCH 1.083   1.095 0.012 1 5
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.731 0.012 1 2
CH Methylidyne rCH 1.120   1.132 0.012 1 2
C3H6 Cyclopropane rCC 1.501   1.513 0.012 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
CH3CH2Cl Ethyl chloride rCH 1.090   1.102 0.012 1 3
CCl2O Phosgene rC=O 1.177   1.189 0.012 1 2
F2 Fluorine diatomic rFF 1.412   1.424 0.012 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.092 0.012 5 11
CHBr3 bromoform rCBr 1.924 ±0.005 1.936 0.012 1 3
CH3CHO Acetaldehyde rCH 1.086   1.098 0.012 2 5
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
CaH Calcium monohydride rHCa 2.003 ±0.000 2.015 0.013 1 2
HOBr Hypobromous acid rOH 0.961   0.974 0.013 1 2
CH3OCHO methyl formate rCO 1.334   1.347 0.013 2 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.121 0.013 1 5
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
CH2NN diazomethane rHC 1.075   1.088 0.013 1 4
CH3CH2OH Ethanol rCH 1.088   1.101 0.013 1 5
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
C3H6O 2-Propen-1-ol rCH 1.096   1.109 0.013 3 4
CH3CH2Cl Ethyl chloride rCH 1.086   1.099 0.013 2 7
CH2CO Ketene rC=O 1.162   1.175 0.013 2 3
H2CS Thioformaldehyde rC=S 1.611   1.624 0.013 1 2
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.093 0.013 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.110 0.013 5 6
BH Boron monohydride rBH 1.232   1.246 0.014 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.099 0.014 2 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.076 0.014 4 5
F2O Difluorine monoxide rFO 1.405   1.419 0.014 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.101 0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.112 0.014 3 5
CH2CHF Ethene, fluoro- rCH 1.077   1.091 0.014 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.014 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.101 0.014 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.369 0.014 3 5
CH3CCH propyne rCH 1.060   1.074 0.014 3 4
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.273 0.015 1 2
C3H4 cyclopropene rCH 1.072   1.087 0.015 2 4
C3H6O 2-Propen-1-ol rCH 1.078   1.093 0.015 8 10
CH3CHS Thioacetaldehyde rCH 1.089   1.104 0.015 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
OCSe Carbonyl selenide rC=O 1.159   1.175 0.016 1 2
C4H6O Cyclobutanone rCC 1.527   1.543 0.016 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.208 0.016 2 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
OH- hydroxide anion rOH 0.964   0.980 0.016 1 2
HNCO Isocyanic acid rC=O 1.164   1.180 0.016 3 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.892 0.017 1 2
C4H6 Bicyclo[1.1.0]butane rCH 1.071   1.088 0.017 1 9
CH3ONO Methyl nitrite rN=O 1.182   1.199 0.017 6 7
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.103 0.017 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.101 0.017 3 9
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.779 0.017 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.693 0.017 1 2
AlS Aluminum sulfide rAlS 2.029   2.046 0.017 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.612 0.017 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.091   1.108 0.017 9 11
CH3OC2H5 Ethane, methoxy- rCH 1.083   1.100 0.017 1 4
ClCN chlorocyanogen rCCl 1.629   1.646 0.017 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.821 0.017 5 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.792 0.018 1 2
CCl2 dichloromethylene rCCl 1.711   1.729 0.018 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.816 0.018 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.018 1 2
NH2CONH2 Urea rNH 0.998   1.016 0.019 4 8
C4H6 Methylenecyclopropane rCC 1.457   1.476 0.019 2 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.356 0.019 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.098 0.019 1 9
As4 Arsenic tetramer rAsAs 2.435   2.454 0.019 1 2
BS boron sulfide rBS 1.609   1.629 0.020 1 2
C3H7N Cyclopropylamine rCH 1.080   1.100 0.020 1 2
CCl2O Phosgene rCCl 1.737   1.756 0.020 2 3
BF3 Borane, trifluoro- rBF 1.307   1.328 0.021 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.518 0.021 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.164 0.022 1 3
CH3CH2OH Ethanol rCH 1.086   1.108 0.022 2 8
BF Boron monofluoride rBF 1.267 ±0.000 1.289 0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.797 0.023 1 3
CCl carbon monochloride rCCl 1.649   1.673 0.024 1 2
O2 Oxygen diatomic rO=O 1.208   1.232 0.024 1 2
CS carbon monosulfide rC#S 1.535   1.559 0.024 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.621 0.025 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.835 0.025 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.773 0.026 1 3
C2H2 Acetylene rC#C 1.203   1.229 0.026 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.469 0.026 1 2
CH2NN diazomethane rC=N 1.300   1.327 0.027 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.913 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.073 0.027 1 3
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.115 0.027 2 5
CN- cyanide anion rC#N 1.177 ±0.004 1.204 0.027 1 2
NO+ nitric oxide cation rN=O 1.066   1.093 0.027 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.191 0.028 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.194 0.028 2 3
ClCN chlorocyanogen rC#N 1.161   1.189 0.028 2 3
GeF Germanium monofluoride rF-Ge 1.745   1.773 0.028 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.195 0.029 1 2
B2 Boron diatomic rBB 1.590   1.619 0.029 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.067 0.031 1 2
HOBr Hypobromous acid rBrO 1.834   1.865 0.031 2 3
SiH3Cl chlorosilane rSiCl 2.051   2.082 0.031 1 2
N2 Nitrogen diatomic rN#N 1.098   1.129 0.032 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.447 0.033 1 2
Br2 Bromine diatomic rBrBr 2.281   2.314 0.033 1 2
C2 Carbon diatomic rC=C 1.243   1.276 0.033 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.963 0.033 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.770 0.034 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.067 0.034 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.055 0.035 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.543 0.036 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.173 0.037 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.676 0.037 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.645 0.038 1 2
HOCl hypochlorous acid rClO 1.691   1.729 0.038 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.685 0.039 1 2
P2+ phosphorus dimer cation rPP 1.986   2.025 0.039 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.537 0.040 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.652 0.040 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.102 0.040 1 2
BrO Bromine monoxide rOBr 1.718   1.758 0.041 1 2
PCl phosphorus chloride rPCl 2.018   2.058 0.041 1 2
BeO beryllium oxide rBe=O 1.331   1.372 0.041 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.454 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.030 0.042 1 2
SCl sulfur monochloride rSCl 1.975   2.017 0.042 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.509 0.043 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.803 0.044 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.655 0.045 1 2
S2 Sulfur diatomic rS=S 1.889   1.935 0.046 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.177 0.046 1 2
O2+ diatomic oxygen cation rOO 1.116   1.163 0.047 1 2
SF Monosulfur monofluoride rSF 1.599   1.647 0.048 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.941 0.050 1 2
ClF3 Chlorine trifluoride rFCl 1.697   1.746 0.050 1 3
As2 Arsenic diatomic rAs#As 2.103   2.153 0.050 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.679 0.051 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.561 0.052 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.773 0.052 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.492 0.052 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.456 0.052 1 4
P2 Phosphorus diatomic rP#P 1.893   1.947 0.053 1 2
PF phosphorus monofluoride rPF 1.593   1.648 0.056 1 2
SO Sulfur monoxide rS=O 1.481   1.537 0.056 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.710 0.056 1 2
SSO Disulfur monoxide rS=S 1.884   1.941 0.057 2 3
SiH3F monofluorosilane rSiF 1.595   1.652 0.057 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.602 0.057 1 4
PN Phosphorus mononitride rP#N 1.491   1.549 0.058 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.884 0.059 1 2
SSO Disulfur monoxide rS=O 1.456   1.516 0.060 1 2
ClF3 Chlorine trifluoride rFCl 1.597   1.657 0.060 1 2
SiF silicon monofluoride rSiF 1.604   1.666 0.061 1 2
PO- phosphorus monoxide anion rOP 1.540   1.601 0.061 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.563 0.062 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.654 0.064 1 2
AlN Aluminum nitride rN#Al 1.786   1.851 0.065 1 2
AlO Aluminum monoxide rAlO 1.618   1.684 0.066 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.490 0.066 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.756 0.067 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.653 0.067 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.714 0.073 1 3
NaLi lithium sodium rLiNa 2.889   2.982 0.093 1 2
Li2 Lithium diatomic rLiLi 2.673   2.772 0.099 1 2
Na2 Sodium diatomic rNaNa 3.079   3.209 0.130 1 2
FO Oxygen monofluoride rFO 1.354   1.501 0.147 1 2
369 molecules.