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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
PS phosphorus sulfide rP=S 1.900   1.845 -0.055 1 2
PCl5 Phosphorus pentachloride rPCl 2.214   2.161 -0.053 1 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.454 -0.043 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.096 -0.034 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.544 -0.032 11 15
CN Cyano radical rC#N 1.172   1.151 -0.021 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.541 -0.019 3 5
C2H2O2 Ethanedial rCH 1.132   1.114 -0.018 1 3
C6H5OCH3 Anisole rCO 1.399   1.383 -0.016 1 7
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.100 -0.012 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.525 -0.011 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.105 -0.010 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.107 -0.010 1 5
C5H10 2-Pentene, (Z)- rCC 1.561   1.552 -0.009 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.102 -0.009 3 4
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.464 -0.008 6 8
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.369 -0.008 5 7
C4H4N2 Succinonitrile rCC 1.561   1.555 -0.006 1 2
C6H8 1,3,5-Hexatriene, (Z)- rCH 1.104   1.098 -0.006 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.104 -0.005 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.101 -0.004 2 5
NO Nitric oxide rN=O 1.154 ±0.000 1.150 -0.004 1 2
MgO magnesium oxide rMgO 1.749   1.745 -0.004 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.977 -0.003 6 8
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.002 1 2
LiOH lithium hydroxide rOH 0.969   0.967 -0.002 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.068 -0.002 1 2
SH+ sulfur monohydride cation rHS 1.374   1.374 -0.001 1 2
CH3CH2CHO Propanal rCH 1.103   1.103 -0.000 1 6
HF+ hydrogen fluoride cation rHF 1.014   1.014 0.000 1 2
C6H12 2-Pentene, 3-methyl-, (E)- rCC 1.551   1.551 0.000 9 12
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.531 0.001 1 3
CH3ONO Methyl nitrite rCH 1.102   1.103 0.001 1 4
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.091 0.001 1 3
C2H Ethynyl radical rC#C 1.217   1.218 0.002 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.515 0.002 1 8
CH2NH Methanimine rCH 1.103   1.105 0.002 1 3
C6H5OCH3 Anisole rCO 1.433   1.436 0.003 7 8
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.517 0.003 3 9
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.521 0.003 3 7
CH2CHCl Ethene, chloro- rCH 1.090   1.094 0.004 1 4
CH3CH2CHO Propanal rCH 1.115   1.119 0.004 3 10
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
CP Carbon monophosphide rC#P 1.562   1.567 0.004 1 2
C3H6O 2-Propen-1-ol rCH 1.092   1.097 0.005 6 7
C3H6O 2-Propen-1-ol rCH 1.091   1.096 0.005 8 9
BN boron nitride rB=N 1.325   1.330 0.005 1 2
CH3OCHO methyl formate rCH 1.101   1.106 0.005 3 8
B2H6 Diborane rBH 1.320   1.325 0.005 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.510 0.005 1 5
C4H10O Methyl propyl ether rCH 1.107   1.112 0.005 10 11
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.092 0.005 11 12
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.536 0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.103 0.005 1 6
C3H6O 2-Propen-1-ol rCH 1.102   1.107 0.005 3 5
C8H8 cubane rCH 1.097   1.103 0.006 1 9
C6H8 1,3-Cyclohexadiene rCH 1.100   1.106 0.006 5 11
CH3NO3 Methyl nitrate rCH 1.095   1.101 0.006 5 8
CH2 Methylene rCH 1.085   1.091 0.006 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.388 0.006 1 5
C4H6 Bicyclo[1.1.0]butane rCH 1.093   1.099 0.006 3 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.486 0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 7
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.107 0.007 3 6
C4H4N2 1,3-Diazine rCH 1.087   1.094 0.007 1 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
C6H12 Cyclohexane rCH 1.101   1.108 0.007 1 7
CH3CCH propyne rCH 1.096   1.103 0.007 1 5
C6H8 1,3-Cyclohexadiene rCH 1.090   1.097 0.007 1 7
CH3NC methyl isocyanide rCH 1.094   1.101 0.007 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.097 0.007 1 3
C4H4N2 1,3-Diazine rC:N 1.350   1.357 0.007 3 5
CH2PH H2CPH rCH 1.090 ±0.015 1.098 0.008 1 4
C3H4N2 1H-Pyrazole rCH 1.082   1.090 0.008 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.440 0.008 4 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.096 0.008 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.091 0.008 5 6
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
CH3ONO Methyl nitrite rCH 1.090   1.098 0.008 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.103 0.008 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.105 0.008 5 6
CH2CO Ketene rCH 1.083   1.091 0.009 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.323 0.009 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.099 0.009 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.107 0.009 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.109 0.009 1 11
C7H16 heptane rCC 1.534   1.543 0.009 1 2
C3H6O Propylene oxide rCC 1.513   1.522 0.009 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.099 0.009 1 2
NH Imidogen rNH 1.036   1.046 0.009 1 2
C4H10O Methyl propyl ether rCH 1.093   1.102 0.009 5 6
C3H4N2 1H-Pyrazole rCH 1.080   1.089 0.009 3 4
PO Phosphorus monoxide rP=O 1.476   1.485 0.010 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.118 0.010 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.105 0.010 2 6
HO2 Hydroperoxy radical rOO 1.331   1.340 0.010 1 2
C3H8 Propane rCH 1.096   1.106 0.010 1 4
CH3CH2SH ethanethiol rCH 1.095   1.105 0.010 1 4
CH Methylidyne rCH 1.120   1.130 0.010 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.360 0.010 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
C4H10O Methyl propyl ether rCH 1.099   1.109 0.010 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.485 0.010 3 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.518 0.010 2 6
C3H4N2 1H-Imidazole rCH 1.079   1.089 0.011 3 4
C3H3NO Oxazole rCO 1.370   1.380 0.011 1 7
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
C4H10O Methyl propyl ether rCH 1.094   1.105 0.011 13 14
C5H8 Cyclopentene rCC 1.518   1.529 0.011 2 4
CH3CHS Thioacetaldehyde rCH 1.090   1.101 0.011 2 5
C4H6 Cyclobutene rCH 1.094   1.105 0.011 3 7
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
C3H4N2 1H-Imidazole rCN 1.377   1.389 0.011 3 9
C4H8 cyclobutane rCH 1.093   1.105 0.011 1 5
C9H8 Indene rCC 1.415 ±0.170 1.426 0.011 1 2
HClO4 perchloric acid rHO 0.980   0.991 0.011 3 6
C4H10O Ethoxy ethane rCH 1.100   1.111 0.011 2 6
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.257 0.011 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.100 0.012 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.104 0.012 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.094 0.012 1 4
C5H9N Pentanenitrile rCC 1.478   1.490 0.012 4 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
CH3CH2SH ethanethiol rCH 1.092   1.104 0.012 1 5
CH3OCHO methyl formate rCH 1.086   1.098 0.012 1 5
C2H5N Aziridine rCH 1.083   1.095 0.012 3 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.075 0.012 4 5
C3H6 Cyclopropane rCH 1.083   1.095 0.012 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.109 0.012 9 10
C3H4N2 1H-Imidazole rCH 1.079   1.091 0.012 7 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.577 0.012 3 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.536 0.012 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.524 0.012 2 5
C2H2 Acetylene rCH 1.063   1.076 0.013 1 3
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
BeH beryllium monohydride rBeH 1.343   1.355 0.013 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
C2H5N Aziridine rCH 1.084   1.097 0.013 3 6
C3H4 cyclopropene rCH 1.088   1.101 0.013 1 6
C4H8 cyclobutane rCH 1.091   1.104 0.013 1 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
CH3CH2CH2CH3 Butane rCC 1.531   1.544 0.013 1 2
CH3CH2SH ethanethiol rCH 1.090   1.103 0.013 2 7
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.458 0.013 7 8
C3H4N2 1H-Imidazole rCH 1.078   1.091 0.013 5 6
CH3ONO Methyl nitrite rNO 1.398   1.411 0.013 2 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.526 0.013 9 10
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
C3H7SH 1-Propanethiol rCH 1.092   1.105 0.013 5 7
C6H5OH phenol rCH 1.082   1.095 0.013 4 11
C4H10O Ethoxy ethane rCH 1.092   1.105 0.013 4 10
C3H7SH 1-Propanethiol rCC 1.529   1.542 0.013 7 10
CH3CCH propyne rCH 1.060   1.073 0.013 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.103 0.013 9 11
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.384 0.014 1 2
C4H6 Cyclobutene rCH 1.083   1.097 0.014 1 5
C3H6O 2-Propen-1-ol rCH 1.096   1.110 0.014 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.106 0.014 3 9
C6H6 Fulvene rCH 1.080 ±0.005 1.094 0.014 5 11
C6H12 Cyclohexane rCH 1.093   1.107 0.014 1 13
CH2CHCl Ethene, chloro- rCH 1.079   1.093 0.014 2 5
C6H5OH phenol rCH 1.084   1.098 0.014 2 9
C3H3NO Oxazole rCO 1.357   1.371 0.014 1 5
C4H10O Methyl propyl ether rCH 1.091   1.105 0.014 5 8
BH Boron monohydride rBH 1.232   1.246 0.014 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.104 0.014 8 10
C3H3NO Oxazole rCH 1.075   1.089 0.014 3 4
PH+ phosphorus monohydride cation rHP 1.435   1.449 0.014 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.490 0.014 5 6
C4H4N2 1,3-Diazine rCH 1.082   1.096 0.014 2 8
F2 Fluorine diatomic rFF 1.412   1.426 0.014 1 2
C3H3NO Oxazole rCH 1.075   1.089 0.014 5 6
DO Hydroxyl-d rDO 0.970   0.984 0.014 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.343 0.014 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.103 0.014 9 10
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.111 0.014 5 6
OH Hydroxyl radical rOH 0.970   0.984 0.014 1 2
C3H3NO Oxazole rCH 1.073   1.088 0.015 7 8
C2H5F fluoroethane rCH 1.091 ±0.007 1.106 0.015 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.805 0.015 1 3
C4H10O Methyl propyl ether rCC 1.530   1.545 0.015 5 13
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.093 0.015 3 9
CH3CH2Cl Ethyl chloride rCH 1.086   1.101 0.015 2 7
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.290 0.015 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.015 1 2
C6H8 1,3,5-Hexatriene, (Z)- rC=C 1.368   1.383 0.015 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.561 0.015 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.486 0.015 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.813 0.015 1 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.529 0.015 1 4
C5H12O Butane, 1-methoxy- rCO 1.415   1.430 0.015 3 4
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
SH Mercapto radical rSH 1.341   1.356 0.015 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.380 0.015 8 9
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.114 0.016 3 5
AlH+ aluminum monohydride cation rHAl 1.602   1.618 0.016 1 2
DS Mercapto-d rSD 1.341   1.356 0.016 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.332 0.016 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.101 0.016 2 4
CH3CHS Thioacetaldehyde rCH 1.089   1.105 0.016 1 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.106 0.016 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.093 0.016 2 5
AlS Aluminum sulfide rAlS 2.029   2.045 0.016 1 2
CHONH2 formamide rNH 1.001   1.017 0.016 3 6
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.780 0.016 1 3
C2H3 vinyl rCH 1.085   1.101 0.016 2 4
SiH3F monofluorosilane rSiH 1.476   1.492 0.016 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.096 0.016 2 6
C4H6O Cyclobutanone rCC 1.556   1.572 0.016 3 5
CH2NN diazomethane rHC 1.075   1.092 0.017 1 4
C2H2O2 Ethanedial rCC 1.526   1.543 0.017 1 2
C4H10O Methyl propyl ether rCO 1.413   1.430 0.017 1 9
SiHCl3 Trichlorosilane rSiH 1.464   1.481 0.017 1 2
H2O Water rOH 0.958 ±0.000 0.975 0.017 1 2
CH3CH2OH Ethanol rCH 1.088   1.105 0.017 1 5
AlO Aluminum monoxide rAlO 1.618   1.635 0.017 1 2
SiH3Cl chlorosilane rSiH 1.475   1.492 0.017 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.568 0.017 3 6
OH- hydroxide anion rOH 0.964   0.981 0.017 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.545 0.017 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.415 0.017 1 3
HO2 Hydroperoxy radical rOH 0.971   0.988 0.017 1 3
BF3 Borane, trifluoro- rBF 1.307   1.325 0.018 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.488 0.018 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.730 0.018 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.497 0.018 1 2
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.104 0.018 3 5
C4H10O Ethoxy ethane rCC 1.517   1.535 0.018 2 4
C3H4 cyclopropene rCH 1.072   1.090 0.018 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.105 0.018 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.105 0.018 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.430 0.018 8 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
CHONH2 formamide rNH 1.001   1.019 0.018 3 5
C4H10O Methyl propyl ether rCC 1.516   1.534 0.018 10 13
CH3OC2H5 Ethane, methoxy- rCH 1.091   1.109 0.018 9 11
CH3CH2CHO Propanal rCC 1.509   1.527 0.018 2 3
CH3ONO Methyl nitrite rCO 1.437   1.455 0.018 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.484 0.018 2 3
C4H4N2 1,3-Diazine rCH 1.079   1.098 0.019 3 9
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.936 0.019 1 2
C3H6O 2-Propen-1-ol rCH 1.078   1.097 0.019 8 10
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.430 0.019 1 2
P2H4 H2PPH2 rPH 1.417   1.436 0.019 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.364 0.019 1 2
C5H5N Pyridine rC:C 1.400   1.419 0.019 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.936 0.019 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.526 0.020 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.104 0.020 3 9
CH3OC2H5 Ethane, methoxy- rCH 1.083   1.103 0.020 1 4
C6H5OH phenol rCH 1.076   1.096 0.020 3 10
BCl boron monochloride rBCl 1.719 ±0.000 1.740 0.020 1 2
HNO3 Nitric acid rNO 1.406   1.426 0.020 1 2
HOCl hypochlorous acid rOH 0.964   0.984 0.020 1 2
C4H6 Bicyclo[1.1.0]butane rCH 1.071   1.091 0.020 1 9
C4H6 Cyclobutene rCC 1.517   1.537 0.020 1 3
P2H4 H2PPH2 rPH 1.414   1.434 0.020 1 4
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.100 0.021 1 9
CH3OCHO methyl formate rCO 1.437   1.458 0.021 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.491 0.021 1 5
CHClCCl2 Trichloroethylene rCCl 1.720   1.741 0.021 2 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.448 0.022 1 2
C3H7N Cyclopropylamine rCH 1.080   1.102 0.022 1 2
BeCl beryllium chloride rBeCl 1.797   1.819 0.022 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.241 0.022 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.539 0.023 10 13
NH2CONH2 Urea rNH 0.998   1.020 0.023 4 8
CH3CH2OH Ethanol rCH 1.086   1.109 0.023 2 8
CH2O2 Dioxirane rOO 1.516 ±0.003 1.539 0.023 4 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.486 0.023 2 3
C4H10O Methyl propyl ether rCH 1.086   1.109 0.023 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.435 0.023 5 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.241 0.024 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.828 0.024 8 9
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.786 0.024 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.291 0.024 1 2
CH3OCHO methyl formate rCO 1.334   1.358 0.024 2 3
C4H4N2 Succinonitrile rCC 1.465   1.489 0.024 1 3
BO boron monoxide rB=O 1.205   1.229 0.024 1 2
CCl2O Phosgene rCCl 1.737   1.761 0.024 2 3
C4H10O Ethoxy ethane rCO 1.411   1.435 0.024 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.528 0.024 1 2
SiH Silylidyne rSiH 1.520   1.544 0.024 1 2
C6H5OH phenol rC:C 1.398   1.422 0.024 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.440 0.024 1 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.412 0.025 1 4
PH phosphorus monohydride rPH 1.422   1.447 0.025 1 2
MgOH magnesium hydroxide rOH 0.940   0.965 0.025 1 3
CH3NO3 Methyl nitrate rNO 1.402   1.427 0.025 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.457 0.025 8 10
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.496 0.026 1 2
C4H6O Cyclobutanone rCC 1.527   1.553 0.026 2 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.448 0.026 5 14
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.901 0.026 1 2
F2O Difluorine monoxide rFO 1.405   1.431 0.026 1 2
C6H5OH phenol rCO 1.364   1.390 0.026 1 7
CF Fluoromethylidyne rCF 1.276   1.302 0.026 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.622 0.026 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.773 0.026 1 3
N3 azide radical rNN 1.181   1.208 0.027 1 2
AlH aluminum monohydride rAlH 1.648   1.674 0.027 1 2
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.831 0.027 5 8
C4H10O Methyl propyl ether rCO 1.408   1.435 0.027 9 10
CH3COCl Acetyl Chloride rC=O 1.187   1.214 0.027 1 3
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.376 0.028 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.533 0.028 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.373 0.028 2 3
C2H Ethynyl radical rCH 1.047   1.075 0.028 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.116 0.028 2 5
CCl2 dichloromethylene rCCl 1.711   1.740 0.029 1 2
ClCN chlorocyanogen rCCl 1.629   1.658 0.029 1 2
NF nitrogen fluoride rNF 1.317   1.346 0.029 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.357 0.029 2 6
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
MgS magnesium sulfide rMgS 2.143   2.173 0.030 1 2
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.379 0.031 1 2
C4H4N2 Pyridazine rCH 1.064   1.095 0.031 1 5
CH2CO Ketene rC=O 1.162   1.194 0.032 2 3
CCl2O Phosgene rC=O 1.177   1.208 0.032 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.224 0.032 2 4
BS boron sulfide rBS 1.609   1.641 0.032 1 2
H2CS Thioformaldehyde rC=S 1.611   1.643 0.032 1 2
HNCO Isocyanic acid rC=O 1.164   1.196 0.032 3 4
MgOH magnesium hydroxide rMgO 1.767   1.799 0.032 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.475 0.032 1 2
BeS beryllium sulfide rBe=S 1.742   1.774 0.033 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.388 0.033 3 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.523 0.033 8 14
C5H5N Pyridine rC:C 1.390   1.423 0.033 3 5
SiH3Cl chlorosilane rSiCl 2.051   2.084 0.033 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.066 0.033 1 4
LiCl- lithium chloride anion rLiCl 2.180   2.213 0.033 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.054 0.034 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.811 0.034 1 4
C3H6 Cyclopropane rCC 1.501   1.536 0.035 1 2
CH2NN diazomethane rN=N 1.139   1.174 0.035 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.492 0.035 2 5
Cl2 Chlorine diatomic rClCl 1.988   2.023 0.035 1 2
C5H8 Spiropentane rCC 1.470   1.506 0.036 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.098 0.037 1 2
Si2 Silicon diatomic rSiSi 2.246   2.283 0.037 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.419 0.037 1 4
MgH magnesium monohydride rMgH 1.730   1.767 0.037 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.967 0.038 1 2
CS carbon monosulfide rC#S 1.535   1.573 0.038 1 2
BeF Beryllium monofluoride rBeF 1.361   1.399 0.038 1 2
CCl carbon monochloride rCCl 1.649   1.687 0.038 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.548 0.039 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.167 0.039 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.353 0.039 1 2
C6H8 1,3,5-Hexatriene, (Z)- rC=C 1.337   1.376 0.039 3 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.205 0.039 2 3
MgH+ magnesium monohydride cation rHMg 1.652   1.691 0.039 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.523 0.039 4 11
SiF4 Silicon tetrafluoride rSiF 1.554   1.593 0.039 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.377 0.039 1 2
BeO beryllium oxide rBe=O 1.331   1.370 0.040 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.242 0.040 2 4
C5H8O Cyclopentanone rCC 1.504   1.544 0.040 7 13
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.393 0.040 5 10
HOCl hypochlorous acid rClO 1.691   1.731 0.040 1 3
SCl sulfur monochloride rSCl 1.975   2.016 0.041 1 2
MgCl magnesium monochloride rMgCl 2.199   2.241 0.041 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
NO- nitric oxide anion rN=O 1.258 ±0.010 1.300 0.042 1 2
CH2NN diazomethane rC=N 1.300   1.342 0.042 1 2
PF5 Phosphorus pentafluoride rPF 1.577   1.620 0.043 1 5
SiH3F monofluorosilane rSiF 1.595   1.638 0.044 1 2
ClCN chlorocyanogen rC#N 1.161   1.204 0.044 2 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.457 0.044 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.221 0.044 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.542 0.045 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.937 0.046 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.513 0.046 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.228 0.046 6 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.554 0.047 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.067 0.047 1 2
SF Monosulfur monofluoride rSF 1.599   1.647 0.048 1 2
AlN Aluminum nitride rN#Al 1.786   1.835 0.048 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.703 0.048 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.191 0.049 1 3
S2 Sulfur diatomic rS=S 1.889   1.938 0.049 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.639 0.049 1 2
PCl phosphorus chloride rPCl 2.018   2.067 0.049 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.696 0.050 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.584 0.050 1 2
C3O2 Carbon suboxide rC=O 1.146   1.196 0.050 2 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.464 0.050 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.356 0.051 2 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.664 0.052 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.553 0.053 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.665 0.054 1 2
C2H2 Acetylene rC#C 1.203   1.257 0.054 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.486 0.055 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.600 0.055 1 4
O2 Oxygen diatomic rO=O 1.208   1.264 0.056 1 2
PO- phosphorus monoxide anion rOP 1.540   1.597 0.057 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.497 0.057 1 2
P2+ phosphorus dimer cation rPP 1.986   2.044 0.058 1 2
B2 Boron diatomic rBB 1.590   1.649 0.059 1 2
C3O2 Carbon suboxide rC=C 1.251   1.311 0.060 1 2
SSO Disulfur monoxide rS=S 1.884   1.944 0.060 2 3
PF phosphorus monofluoride rPF 1.593   1.654 0.062 1 2
NO+ nitric oxide cation rN=O 1.066   1.127 0.062 1 2
N2 Nitrogen diatomic rN#N 1.098   1.160 0.062 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.887 0.062 1 2
C2 Carbon diatomic rC=C 1.243   1.306 0.063 1 2
SSO Disulfur monoxide rS=O 1.456   1.520 0.064 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.489 0.065 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.467 0.067 2 3
MgF Magnesium monofluoride rMgF 1.750   1.818 0.068 1 2
LiOH lithium hydroxide rLiO 1.582   1.650 0.068 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.475 0.071 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.658 0.072 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.999 0.073 1 2
P2 Phosphorus diatomic rP#P 1.893   1.973 0.079 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.108 0.087 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.449 0.089 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.736 0.095 1 3
O2+ diatomic oxygen cation rOO 1.116   1.215 0.098 1 2
LiO lithium oxide rLiO 1.688   1.816 0.128 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.701 0.137 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.745 0.147 1 2
NaLi lithium sodium rLiNa 2.889   3.037 0.148 1 2
FO Oxygen monofluoride rFO 1.354   1.508 0.154 1 2
Li2 Lithium diatomic rLiLi 2.673   2.938 0.265 1 2
Na2 Sodium diatomic rNaNa 3.079   3.404 0.325 1 2
440 molecules.