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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at PBEPBE/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
PCl5 Phosphorus pentachloride rPCl 2.214   2.148 -0.066 1 5
C5H10 2-Pentene, (E)- rCC 1.576   1.527 -0.049 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.520 -0.040 3 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.434 -0.038 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.212 -0.034 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
C6H5OCH3 Anisole rCO 1.399   1.368 -0.031 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.537 -0.024 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.354 -0.023 5 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.020 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.485 -0.020 1 5
C5H9N Pentanenitrile rCC 1.478   1.458 -0.020 4 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.495 -0.019 3 9
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.427 -0.018 7 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.095 -0.017 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.514 -0.017 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.580 -0.016 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.498 -0.015 9 10
C2H2O2 Ethanedial rCH 1.132   1.118 -0.014 1 3
C6H12 2-Pentene, 3-methyl-, (E)- rCC 1.551   1.537 -0.014 9 12
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.519 -0.011 1 3
C4H4N2 Succinonitrile rCC 1.561   1.550 -0.011 1 2
C6H5OCH3 Anisole rCO 1.433   1.423 -0.010 7 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.422 -0.010 8 10
N(CH3)3 Trimethylamine rCH 1.109   1.099 -0.010 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.095 -0.010 2 5
C6H8 1,3,5-Hexatriene, (Z)- rCH 1.104   1.095 -0.009 1 7
C4H4N2 1,3-Diazine rC:N 1.350   1.341 -0.009 3 5
C3H6O Propylene oxide rCC 1.513   1.504 -0.009 2 6
C5H8 Cyclopentene rCC 1.518   1.509 -0.009 2 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.500 -0.008 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.467 -0.008 3 4
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.505 -0.007 2 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.511 -0.007 3 7
C6H8 1,3,5-Hexatriene, (Z)- rC=C 1.368   1.361 -0.007 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.426 -0.006 4 6
CH3CH2CHO Propanal rCH 1.103   1.098 -0.005 1 6
C5H5N Pyridine rC:C 1.400   1.395 -0.005 2 5
C6H8 1,3-Cyclohexadiene rCC 1.466   1.461 -0.005 2 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.492 -0.005 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.378 -0.004 1 5
CuO Copper Monoxide rCuO 1.724 ±0.000 1.721 -0.004 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.521 -0.003 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.326 -0.003 1 7
CH3ONO Methyl nitrite rCH 1.102   1.099 -0.003 1 4
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.469 -0.001 1 5
CH3ONO Methyl nitrite rCO 1.437   1.436 -0.001 1 2
Na2 Sodium diatomic rNaNa 3.079   3.078 -0.001 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C4H6 Cyclobutene rCC 1.517   1.516 -0.001 1 3
C5H12O Butane, 1-methoxy- rCO 1.415   1.414 -0.001 3 4
CH2CHCl Ethene, chloro- rCH 1.090   1.089 -0.001 1 4
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
C4H10O Methyl propyl ether rCC 1.530   1.529 -0.001 5 13
C6H8 1,3-Cyclohexadiene rCH 1.100   1.100 -0.000 5 11
C4H10O Ethoxy ethane rCC 1.517   1.517 -0.000 2 4
C4H6 Bicyclo[1.1.0]butane rCH 1.093   1.093 -0.000 3 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.087 0.000 11 12
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.463 0.000 2 3
CH2 Methylene rCH 1.085   1.085 0.000 1 2
CH3CH2CHO Propanal rCC 1.523   1.523 0.000 1 2
CH3CH2OH Ethanol rCH 1.098   1.098 0.000 1 6
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
F2 Fluorine diatomic rFF 1.412   1.412 0.000 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.565 0.000 3 4
CH2PH H2CPH rCH 1.090 ±0.015 1.091 0.001 1 3
C4H10O Methyl propyl ether rCO 1.413   1.414 0.001 1 9
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
ClCN chlorocyanogen rCCl 1.629   1.630 0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
CH2NH Methanimine rCH 1.103   1.104 0.001 1 3
MgO magnesium oxide rMgO 1.749   1.750 0.001 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.515 0.001 1 4
C3H6O 2-Propen-1-ol rCH 1.091   1.092 0.001 8 9
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.714 0.002 2 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.092 0.002 1 7
FO Oxygen monofluoride rFO 1.354   1.356 0.002 1 2
C6H5OH phenol rC:C 1.398   1.400 0.002 1 2
C4H10O Methyl propyl ether rCH 1.107   1.109 0.002 10 11
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.414 0.002 8 9
C3H4N2 1H-Imidazole rCN 1.377   1.380 0.002 3 9
CH3ONO Methyl nitrite rN=O 1.182   1.184 0.002 6 7
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 4
C3H6O 2-Propen-1-ol rCH 1.092   1.094 0.002 6 7
CN Cyano radical rC#N 1.172   1.174 0.003 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.098 0.003 5 8
HO2 Hydroperoxy radical rOO 1.331   1.333 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 7
CFCl3 Trichloromonofluoromethane rCF 1.345   1.348 0.003 1 2
C4H6O Cyclobutanone rCC 1.556   1.559 0.003 3 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
C3H4N2 1H-Pyrazole rCH 1.082   1.085 0.003 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.190 0.003 1 3
SiN Silicon nitride rSiN 1.575   1.578 0.003 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.157 0.003 1 2
C6H12 Cyclohexane rCH 1.101   1.104 0.003 1 7
C4H4N2 1,3-Diazine rCH 1.087   1.090 0.003 1 7
C3H4N2 1H-Pyrazole rCH 1.083   1.086 0.003 5 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.414 0.003 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
C3H6O 2-Propen-1-ol rCH 1.102   1.105 0.003 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.100 0.003 5 6
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
C3H3NO Oxazole rCO 1.370   1.373 0.004 1 7
CP Carbon monophosphide rC#P 1.562   1.566 0.004 1 2
CH3ONO Methyl nitrite rCH 1.090   1.094 0.004 1 3
CH3CH2SH ethanethiol rCH 1.095   1.099 0.004 1 4
C2H Ethynyl radical rC#C 1.217   1.220 0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.084 0.004 3 4
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
C3H4N2 1H-Imidazole rCN 1.364   1.369 0.004 8 9
C2H2 Acetylene rC#C 1.203   1.207 0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.271 0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.531 0.005 1 2
C4H10O Methyl propyl ether rCH 1.093   1.098 0.005 5 6
LiCl lithium chloride rLiCl 2.021 ±0.000 2.025 0.005 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.533 0.005 1 3
C4H10O Methyl propyl ether rCC 1.516   1.521 0.005 10 13
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.485 0.005 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.084 0.005 3 4
N2 Nitrogen diatomic rN#N 1.098   1.103 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.095 0.005 2 5
NO3 Nitrogen trioxide rNO 1.238   1.244 0.006 1 2
C3H3NO Oxazole rCO 1.357   1.363 0.006 1 5
C3H8 Propane rCH 1.096   1.102 0.006 1 4
C10H8 naphthalene rC:C 1.410   1.416 0.006 2 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.101 0.006 2 6
C4H8 cyclobutane rCH 1.093   1.100 0.006 1 5
CH3OCHO methyl formate rCH 1.101   1.107 0.006 3 8
C4H6 Cyclobutene rCH 1.094   1.100 0.006 3 7
C3H6 Cyclopropane rCH 1.083   1.089 0.006 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.098 0.006 1 3
CH3CH2SH ethanethiol rCH 1.092   1.099 0.007 1 5
C4H10O Ethoxy ethane rCH 1.092   1.099 0.007 4 10
ClCN chlorocyanogen rC#N 1.161   1.167 0.007 2 3
C6H8 1,4-Cyclohexadiene rCH 1.100   1.107 0.007 1 11
C6H5OH phenol rCO 1.364   1.371 0.007 1 7
CHClCCl2 Trichloroethylene rCCl 1.720   1.727 0.007 2 5
PN Phosphorus mononitride rP#N 1.491   1.498 0.007 1 2
CF Fluoromethylidyne rCF 1.276   1.283 0.007 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.086 0.007 7 8
C5H5N Pyridine rC:C 1.390   1.397 0.007 3 5
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.338 0.007 1 2
CH3OCHO methyl formate rCH 1.086   1.093 0.007 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.099 0.007 3 9
CH3CH2SH ethanethiol rCH 1.090   1.097 0.007 2 7
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
CCl carbon monochloride rCCl 1.649   1.657 0.008 1 2
C4H10O Methyl propyl ether rCH 1.094   1.102 0.008 13 14
C4H10O Methyl propyl ether rCH 1.091   1.099 0.008 5 8
CO Carbon monoxide rC#O 1.128 ±0.000 1.136 0.008 1 2
CH3CH2CHO Propanal rCH 1.115   1.123 0.008 3 10
C2H2 Acetylene rCH 1.063   1.071 0.008 1 3
NF nitrogen fluoride rNF 1.317   1.325 0.008 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.505 0.008 1 2
C4H10O Methyl propyl ether rCH 1.099   1.107 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.524 0.008 10 13
C6H5OH phenol rCH 1.082   1.090 0.008 4 11
C5H10 2-Pentene, (Z)- rCH 1.092   1.100 0.008 1 2
CCl2O Phosgene rC=O 1.177   1.184 0.008 1 2
C6H12 Cyclohexane rCH 1.093   1.101 0.008 1 13
CH2CO Ketene rC=O 1.162   1.170 0.008 2 3
CH3NO3 Methyl nitrate rCH 1.088   1.096 0.008 5 6
C3H4N2 1H-Imidazole rCH 1.078   1.086 0.008 5 6
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
C4H10O Ethoxy ethane rCH 1.090   1.098 0.008 4 12
C4H6 Cyclobutene rCH 1.083   1.091 0.008 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.098 0.008 9 11
BO boron monoxide rB=O 1.205   1.213 0.008 1 2
C2H5N Aziridine rCH 1.084   1.092 0.008 3 6
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.122 0.008 1 4
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.346 0.008 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.813 0.009 8 9
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
LiOH lithium hydroxide rLiO 1.582   1.590 0.009 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.425 0.009 1 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.499 0.009 8 14
CH3OCHO methyl formate rCO 1.437   1.446 0.009 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.728 0.009 1 2
BeCl beryllium chloride rBeCl 1.797   1.806 0.009 1 2
C4H10O Ethoxy ethane rCH 1.100   1.109 0.009 2 6
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.098 0.009 9 10
D2 Deuterium diatomic rDD 0.742   0.751 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.091 0.009 1 4
H2 Hydrogen diatomic rHH 0.741   0.751 0.009 1 2
C6H5OH phenol rCH 1.084   1.093 0.009 2 9
HD Deuterium hydride rDH 0.741   0.751 0.009 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.104 0.009 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.101 0.009 5 7
C3H3NO Oxazole rCH 1.073   1.083 0.010 7 8
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
C4H6 Methylenecyclopropane rCC 1.457   1.467 0.010 2 5
C3H3NO Oxazole rCH 1.075   1.085 0.010 3 4
O2 Oxygen diatomic rO=O 1.208   1.217 0.010 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.896 0.010 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.096 0.010 2 7
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.107 0.010 9 10
BeS beryllium sulfide rBe=S 1.742   1.751 0.010 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.089 0.010 2 5
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.422 0.010 5 8
LiH Lithium Hydride rLiH 1.595 ±0.000 1.605 0.010 1 2
C3H3NO Oxazole rCH 1.075   1.085 0.010 5 6
C4H6O Cyclobutanone rCC 1.527   1.537 0.010 2 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.101 0.010 1 3
P2 Phosphorus diatomic rP#P 1.893   1.904 0.010 1 2
C4H10O Ethoxy ethane rCO 1.411   1.421 0.010 1 2
C6H8 1,3,5-Hexatriene, (Z)- rC=C 1.337   1.347 0.010 3 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.090 0.010 2 6
HNCO Isocyanic acid rC=O 1.164   1.174 0.011 3 4
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
CS carbon monosulfide rC#S 1.535   1.546 0.011 1 2
H2O Water rOH 0.958 ±0.000 0.969 0.011 1 2
BS boron sulfide rBS 1.609   1.620 0.011 1 2
C3H4 cyclopropene rCH 1.072   1.083 0.011 2 4
C3H6O 2-Propen-1-ol rCH 1.096   1.108 0.012 3 4
CHONH2 formamide rNH 1.001   1.013 0.012 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.099 0.012 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.182 0.012 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.089 0.012 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.099 0.012 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.094 0.012 2 8
MgS magnesium sulfide rMgS 2.143   2.155 0.012 1 2
C3H6O 2-Propen-1-ol rCH 1.078   1.090 0.012 8 10
C4H4N2 1,3-Diazine rC:N 1.328   1.340 0.012 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.109 0.012 5 6
F2O Difluorine monoxide rFO 1.405   1.417 0.012 1 2
HOCl hypochlorous acid rOH 0.964   0.976 0.012 1 2
P2H4 H2PPH2 rPH 1.417   1.429 0.012 1 3
C2 Carbon diatomic rC=C 1.243   1.255 0.012 1 2
PCl phosphorus chloride rPCl 2.018   2.030 0.013 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.930 0.013 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
BeF Beryllium monofluoride rBeF 1.361   1.374 0.013 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.064 0.013 1 2
C5H8 Spiropentane rCC 1.470   1.483 0.013 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.287 0.013 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.013 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.803 0.013 1 3
DO Hydroxyl-d rDO 0.970   0.983 0.013 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.930 0.013 1 2
OH Hydroxyl radical rOH 0.970   0.983 0.013 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.111 0.013 3 5
PS phosphorus sulfide rP=S 1.900   1.914 0.014 1 2
NH Imidogen rNH 1.036   1.050 0.014 1 2
C4H6 Bicyclo[1.1.0]butane rCH 1.071   1.085 0.014 1 9
CH3OCHO methyl formate rCO 1.334   1.348 0.014 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.494 0.014 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.956 0.014 1 2
C4H10O Methyl propyl ether rCO 1.408   1.422 0.014 9 10
CHONH2 formamide rNH 1.001   1.015 0.014 3 5
SCl sulfur monochloride rSCl 1.975   1.989 0.014 1 2
HOBr Hypobromous acid rOH 0.961   0.975 0.014 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.098 0.014 3 9
BeH beryllium monohydride rBeH 1.343   1.357 0.014 1 2
SiH3F monofluorosilane rSiH 1.476   1.490 0.014 1 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.778 0.015 1 3
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.376 0.015 1 2
P2H4 H2PPH2 rPH 1.414   1.429 0.015 1 4
SiHCl3 Trichlorosilane rSiH 1.464   1.479 0.015 1 2
SiH3Cl chlorosilane rSiH 1.475   1.490 0.015 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.083   1.098 0.015 1 4
SH Mercapto radical rSH 1.341   1.356 0.015 1 2
C6H5OH phenol rCH 1.076   1.091 0.015 3 10
C4H4N2 1,3-Diazine rCH 1.079   1.094 0.015 3 9
DS Mercapto-d rSD 1.341   1.356 0.015 1 2
C2H3 vinyl rCH 1.085   1.101 0.016 2 4
CH3OC2H5 Ethane, methoxy- rCH 1.091   1.107 0.016 9 11
PH phosphorus monohydride rPH 1.422   1.438 0.016 1 2
LiO lithium oxide rLiO 1.688   1.704 0.016 1 2
CH Methylidyne rCH 1.120   1.136 0.016 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.096 0.017 1 9
HO2 Hydroperoxy radical rOH 0.971   0.987 0.017 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.439 0.017 5 14
AlO Aluminum monoxide rAlO 1.618   1.635 0.017 1 2
NH2CONH2 Urea rNH 0.998   1.015 0.017 4 8
BH Boron monohydride rBH 1.232   1.250 0.018 1 2
C3H7N Cyclopropylamine rCH 1.080   1.098 0.018 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.366 0.018 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.432 0.018 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.795 0.018 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.006 0.018 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.763 0.018 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.069 0.018 1 2
PO Phosphorus monoxide rP=O 1.476   1.494 0.018 1 2
CCl2O Phosgene rCCl 1.737   1.755 0.018 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.528 0.019 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.019 1 2
HOCl hypochlorous acid rClO 1.691   1.710 0.019 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.522 0.020 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.486 0.020 1 2
CCl2 dichloromethylene rCCl 1.711   1.731 0.020 1 2
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.824 0.020 5 8
C5H10 2-Pentene, (E)- rCC 1.484   1.504 0.020 4 11
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.632 0.020 1 3
AlS Aluminum sulfide rAlS 2.029   2.049 0.020 1 2
C4H10O Methyl propyl ether rCH 1.086   1.107 0.021 1 4
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.948 0.022 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.055 0.022 1 4
MgOH magnesium hydroxide rOH 0.940   0.962 0.022 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.083 0.022 1 2
SSO Disulfur monoxide rS=O 1.456   1.478 0.022 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.952 0.022 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.158 0.022 1 2
SO Sulfur monoxide rS=O 1.481   1.504 0.023 1 2
HOBr Hypobromous acid rBrO 1.834   1.857 0.023 2 3
SSO Disulfur monoxide rS=S 1.884   1.908 0.024 2 3
SiH Silylidyne rSiH 1.520   1.545 0.024 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.378 0.025 5 10
C3O2 Carbon suboxide rC=O 1.146   1.171 0.025 2 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.456 0.025 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.654 0.025 1 2
PF5 Phosphorus pentafluoride rPF 1.577   1.602 0.025 1 5
SiHCl3 Trichlorosilane rSiCl 2.020   2.046 0.026 1 3
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
MgCl magnesium monochloride rMgCl 2.199   2.225 0.026 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.426 0.026 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.331 0.026 2 4
N(CH3)3 Trimethylamine rCH 1.088   1.115 0.027 2 5
C3H8O2 Methane, dimethoxy- rCO 1.382   1.409 0.027 1 4
C4H4N2 Pyridazine rCH 1.064   1.091 0.027 1 5
PCl5 Phosphorus pentachloride rPCl 2.020   2.047 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.027 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.825 0.027 1 4
MgH magnesium monohydride rMgH 1.730   1.757 0.027 1 2
C5H8O Cyclopentanone rCC 1.504   1.532 0.028 7 13
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
SF Monosulfur monofluoride rSF 1.599   1.628 0.028 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.582 0.028 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.536 0.029 1 2
SiH3F monofluorosilane rSiF 1.595   1.625 0.030 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.565 0.031 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.790 0.031 1 2
PF phosphorus monofluoride rPF 1.593   1.624 0.031 1 2
AlH aluminum monohydride rAlH 1.648   1.680 0.032 1 2
MgF Magnesium monofluoride rMgF 1.750   1.783 0.033 1 2
SiF silicon monofluoride rSiF 1.604   1.640 0.036 1 2
HNO3 Nitric acid rNO 1.406   1.442 0.036 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.096 0.038 12 13
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.693 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.686 0.040 1 2
Si2 Silicon diatomic rSiSi 2.246   2.287 0.041 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.852 0.042 1 3
ClF3 Chlorine trifluoride rFCl 1.697   1.739 0.042 1 3
CH3ONO Methyl nitrite rNO 1.398   1.441 0.043 2 6
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
ClF3 Chlorine trifluoride rFCl 1.597   1.642 0.045 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.772 0.051 1 2
MgOH magnesium hydroxide rMgO 1.767   1.818 0.051 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.456 0.054 1 4
Li2 Lithium diatomic rLiLi 2.673   2.728 0.055 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.679 0.081 1 2
375 molecules.