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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
PS phosphorus sulfide rP=S 1.900   1.819 -0.081 1 2
Si2 Silicon diatomic rSiSi 2.246   2.167 -0.079 1 2
LiO lithium oxide rLiO 1.688   1.611 -0.078 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.522 -0.054 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
SiN Silicon nitride rSiN 1.575   1.538 -0.037 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.499 -0.037 1 5
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
C2H Ethynyl radical rC#C 1.217   1.183 -0.034 1 2
C2H2O2 Ethanedial rCH 1.132   1.099 -0.033 1 3
CP Carbon monophosphide rC#P 1.562   1.529 -0.033 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.440 -0.032 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.530 -0.031 1 5
LiCl- lithium chloride anion rLiCl 2.180   2.150 -0.030 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.217 -0.029 1 2
NaK Sodium Potassium rNaK 3.589 ±0.010 3.560 -0.029 1 2
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.508 -0.027 1 2
C6H5OCH3 Anisole rCO 1.399   1.373 -0.026 1 7
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.448 -0.025 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.086 -0.025 3 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.090 -0.025 2 6
HSe Selenium monohydride rHSe 1.475 ±0.010 1.451 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
SH+ sulfur monohydride cation rHS 1.374   1.350 -0.024 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.269 -0.023 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.412 -0.023 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.354 -0.023 5 7
N(CH3)3 Trimethylamine rCH 1.109   1.088 -0.021 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.511 -0.019 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.691 -0.018 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.462 -0.018 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.496 -0.017 9 10
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.073 -0.017 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.703 -0.017 1 2
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
CH3CH2CHO Propanal rCH 1.103   1.087 -0.016 1 6
CuH Copper monohydride rHCu 1.463   1.448 -0.015 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.965 -0.015 6 8
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
H2Se Hydrogen selenide rHSe 1.460   1.446 -0.014 1 2
CH2NH Methanimine rCH 1.103   1.089 -0.014 1 3
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
LiOH lithium hydroxide rOH 0.969   0.956 -0.013 1 3
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.462 -0.013 3 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.102 -0.013 1 2
C2H2O2 Ethanedial rCC 1.526   1.514 -0.012 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.302 -0.012 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.499 -0.012 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.590 -0.012 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
P2H4 H2PPH2 rPH 1.417   1.405 -0.012 1 3
CH2 Methylene rCH 1.085   1.074 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
GeH germylidene rHGe 1.588   1.577 -0.011 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.438 -0.011 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
CH3CHO Acetaldehyde rCH 1.114   1.103 -0.011 1 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.497 -0.011 2 6
BH Boron monohydride rBH 1.232   1.222 -0.011 1 2
P2H4 H2PPH2 rPH 1.414   1.404 -0.010 1 4
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
C4H10O Methyl propyl ether rCH 1.107   1.097 -0.010 10 11
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
C6H8 1,3-Cyclohexadiene rCH 1.100   1.090 -0.010 5 11
C7H16 heptane rCC 1.534   1.524 -0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.503 -0.009 2 5
C4H6 Bicyclo[1.1.0]butane rCH 1.093   1.084 -0.009 3 8
SiH+ silicon monohydride cation rHSi 1.504   1.495 -0.009 1 2
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
CH3NO3 Methyl nitrate rCH 1.095   1.086 -0.009 5 8
C3H6O 2-Propen-1-ol rCH 1.091   1.082 -0.009 8 9
SiH3F monofluorosilane rSiH 1.476   1.467 -0.009 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.061 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.089 -0.009 3 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.078 -0.009 11 12
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.537 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
C3H6O 2-Propen-1-ol rCH 1.102   1.093 -0.009 3 5
C6H5OCH3 Anisole rCO 1.433   1.424 -0.009 7 8
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.092 -0.008 3 6
C3H6O 2-Propen-1-ol rCH 1.092   1.084 -0.008 6 7
CH3COCl Acetyl Chloride rCCl 1.798   1.790 -0.008 1 4
C6H6 Fulvene rCC 1.476 ±0.008 1.468 -0.008 5 6
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.516 -0.008 1 3
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
SiH3Cl chlorosilane rSiH 1.475   1.467 -0.008 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.536 -0.008 3 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.406 -0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.472 -0.008 1 2
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
C3H7SH 1-Propanethiol rCC 1.529   1.521 -0.008 7 10
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 4
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.782 -0.008 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
CH3ONO Methyl nitrite rCH 1.090   1.083 -0.007 1 3
CH Methylidyne rCH 1.120   1.113 -0.007 1 2
PH phosphorus monohydride rPH 1.422   1.415 -0.007 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.083 -0.007 1 7
C4H10O Methyl propyl ether rCC 1.530   1.523 -0.007 5 13
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.088 -0.007 1 4
CH2CO Ketene rCH 1.083   1.076 -0.007 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.757 -0.007 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.007 1 2
C6H12 Cyclohexane rCH 1.101   1.095 -0.007 1 7
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
SH Mercapto radical rSH 1.341   1.334 -0.007 1 2
CH3CH2SH ethanethiol rCH 1.095   1.088 -0.007 1 4
C4H10O Ethoxy ethane rCC 1.517   1.511 -0.006 2 4
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.091 -0.006 5 6
DS Mercapto-d rSD 1.341   1.334 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
SiHCl3 Trichlorosilane rSiH 1.464   1.458 -0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.559 -0.006 3 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.936 -0.006 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.376 -0.006 1 5
C4H10O Methyl propyl ether rCH 1.093   1.087 -0.006 5 6
BN boron nitride rB=N 1.325   1.319 -0.006 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.269 -0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.269 -0.006 1 2
SiH Silylidyne rSiH 1.520   1.515 -0.006 1 2
C4H10O Methyl propyl ether rCH 1.099   1.094 -0.005 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.094 -0.005 2 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.095 -0.005 1 11
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.509 -0.005 1 4
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.076 -0.004 3 4
C6H8 1,3-Cyclohexadiene rCC 1.466   1.462 -0.004 2 3
BeH beryllium monohydride rBeH 1.343   1.338 -0.004 1 2
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
C4H6O Cyclobutanone rCC 1.556   1.552 -0.004 3 5
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.428 -0.004 4 6
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.088 -0.004 1 3
CH3CH2SH ethanethiol rCH 1.092   1.088 -0.004 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
C4H10O Ethoxy ethane rCH 1.100   1.096 -0.004 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 8
C2H5N Aziridine rCH 1.083   1.079 -0.004 3 5
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.003 3 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.092 -0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.105 -0.003 1 5
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
C4H8 cyclobutane rCH 1.093   1.090 -0.003 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.467 -0.003 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.094 -0.003 9 10
BeCl beryllium chloride rBeCl 1.797   1.794 -0.003 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.087 -0.003 2 7
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.759 -0.003 1 3
C4H10O Methyl propyl ether rCH 1.094   1.091 -0.003 13 14
C3H4N2 1H-Imidazole rCH 1.079   1.076 -0.003 7 8
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.003 1 2
C4H10O Ethoxy ethane rCH 1.092   1.089 -0.003 4 10
NH Imidogen rNH 1.036   1.034 -0.003 1 2
C4H10O Ethoxy ethane rCH 1.090   1.087 -0.003 4 12
HO2 Hydroperoxy radical rOO 1.331   1.328 -0.003 1 2
C2H5N Aziridine rCH 1.084   1.082 -0.002 3 6
C4H10O Methyl propyl ether rCC 1.516   1.514 -0.002 10 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.090 -0.002 1 2
C3H4O Cyclopropanone rCC 1.575   1.573 -0.002 3 4
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
CH3CH2SH ethanethiol rCH 1.090   1.088 -0.002 2 7
C4H10O Methyl propyl ether rCH 1.091   1.089 -0.002 5 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.526 -0.002 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.082 -0.002 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.090 -0.002 3 9
AlH aluminum monohydride rAlH 1.648   1.646 -0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.430 -0.002 8 10
C3H4N2 1H-Imidazole rCN 1.377   1.376 -0.002 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.088 -0.002 9 11
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.468 -0.002 1 5
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.343 -0.002 2 3
C3H6O 2-Propen-1-ol rCH 1.096   1.094 -0.002 3 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.424 -0.002 1 2
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
C3H4N2 1H-Imidazole rCH 1.078   1.076 -0.002 5 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.090 -0.001 2 6
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
C6H12 Cyclohexane rCH 1.093   1.092 -0.001 1 13
HClO4 perchloric acid rHO 0.980   0.979 -0.001 3 6
CCl2 dichloromethylene rCCl 1.711   1.710 -0.001 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.550 -0.001 3 6
C3H7SH 1-Propanethiol rCH 1.092   1.091 -0.001 5 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.088 -0.001 9 10
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
CH3CH2Cl Ethyl chloride rCH 1.090   1.090 -0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.097 -0.000 5 6
CHClCCl2 Trichloroethylene rCCl 1.712   1.712 -0.000 2 6
CH3CHO Acetaldehyde rCH 1.086   1.086 -0.000 2 5
C3H3NO Oxazole rCH 1.075   1.075 -0.000 5 6
C3H3NO Oxazole rCH 1.075   1.075 -0.000 3 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.470 -0.000 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 -0.000 2 7
C2H2 Acetylene rCH 1.063   1.063 -0.000 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.079 0.000 2 5
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.085 0.000 2 4
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 5
CH3ONO Methyl nitrite rNO 1.398   1.398 0.000 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.000 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
C3H3NO Oxazole rCH 1.073   1.074 0.000 7 8
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.330 0.001 1 7
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.748 0.001 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.805 0.001 8 9
CH2CHF Ethene, fluoro- rCH 1.077   1.078 0.001 2 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.506 0.001 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.315 0.001 1 2
C2H3 vinyl rCH 1.085   1.086 0.001 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.081 0.001 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
C3H3NO Oxazole rCO 1.370   1.371 0.001 1 7
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
C4H6O Cyclobutanone rCC 1.527   1.529 0.002 2 3
AlO Aluminum monoxide rAlO 1.618   1.620 0.002 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.053 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.089 0.002 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.002 4 5
C3H6O 2-Propen-1-ol rCH 1.078   1.080 0.002 8 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.351 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.089 0.002 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.367 0.002 8 9
C3H6 Cyclopropane rCC 1.501   1.503 0.002 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.723 0.003 2 5
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.089 0.003 3 5
CCl2O Phosgene rCCl 1.737   1.739 0.003 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.091   1.094 0.003 9 11
N3 azide radical rNN 1.181   1.184 0.003 1 2
BS boron sulfide rBS 1.609   1.612 0.003 1 2
DO Hydroxyl-d rDO 0.970   0.973 0.003 1 2
As4 Arsenic tetramer rAsAs 2.435   2.438 0.003 1 2
OH Hydroxyl radical rOH 0.970   0.973 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.088 0.004 3 9
C4H6 Bicyclo[1.1.0]butane rCH 1.071   1.075 0.004 1 9
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.083   1.087 0.004 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
MgH magnesium monohydride rMgH 1.730   1.734 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
CCl carbon monochloride rCCl 1.649   1.654 0.005 1 2
C3H3NO Oxazole rCO 1.357   1.362 0.005 1 5
H2CS Thioformaldehyde rC=S 1.611   1.616 0.005 1 2
PO Phosphorus monoxide rP=O 1.476   1.481 0.005 1 2
OH- hydroxide anion rOH 0.964   0.969 0.005 1 2
C4H10O Methyl propyl ether rCO 1.413   1.418 0.005 1 9
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.782 0.005 1 4
ClCN chlorocyanogen rCCl 1.629   1.634 0.005 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.222 0.005 2 5
HO2 Hydroperoxy radical rOH 0.971   0.976 0.006 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.602 0.006 1 2
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
C3H7N Cyclopropylamine rCH 1.080   1.086 0.006 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.418 0.006 8 9
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.418 0.007 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.086 0.007 1 9
C6H6 Fulvene rC=C 1.355 ±0.004 1.362 0.007 3 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.931 0.007 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.752 0.007 1 2
CH3ONO Methyl nitrite rCO 1.437   1.444 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.811 0.007 5 8
CH3OCHO methyl formate rCO 1.437   1.444 0.007 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.932 0.007 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.058 0.007 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.883 0.008 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.138 0.008 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.465 0.008 2 5
HOCl hypochlorous acid rOH 0.964   0.971 0.008 1 2
Cu2 Copper dimer rCuCu 2.220   2.228 0.008 1 2
C4H10O Methyl propyl ether rCH 1.086   1.094 0.008 1 4
C5H8 Spiropentane rCC 1.470   1.478 0.008 1 2
B2 Boron diatomic rBB 1.590   1.598 0.008 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.358 0.008 1 4
C5H10 2-Pentene, (Z)- rCC 1.490   1.499 0.009 8 14
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.926 0.009 1 2
MgO magnesium oxide rMgO 1.749   1.758 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.751 0.009 1 2
HNO3 Nitric acid rNO 1.406   1.415 0.009 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.926 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.662 0.010 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.043 0.010 1 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.229 0.010 1 4
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
CH2NN diazomethane rN=N 1.139   1.149 0.010 2 3
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.423 0.011 5 8
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.175 0.011 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.031 0.011 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.327 0.011 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.073 0.012 1 2
HOBr Hypobromous acid rOH 0.961   0.973 0.012 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.428 0.012 1 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.349 0.012 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.400 0.012 1 4
C4H10O Ethoxy ethane rCO 1.411   1.423 0.012 1 2
CH3OCHO methyl formate rCO 1.334   1.347 0.013 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.362 0.014 1 2
MgOH magnesium hydroxide rOH 0.940   0.954 0.014 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.384 0.014 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.102 0.014 2 5
BO boron monoxide rB=O 1.205   1.219 0.014 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.412 0.014 1 3
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.417 0.015 1 4
C4H10O Methyl propyl ether rCO 1.408   1.423 0.015 9 10
C2H Ethynyl radical rCH 1.047   1.061 0.015 1 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.437 0.015 5 14
CH2NN diazomethane rC=N 1.300   1.315 0.015 1 2
MgS magnesium sulfide rMgS 2.143   2.158 0.016 1 2
LiOH lithium hydroxide rLiO 1.582   1.597 0.016 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.203 0.016 1 3
C2H2 Acetylene rC#C 1.203   1.219 0.017 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.284 0.018 1 2
CH2CO Ketene rC=O 1.162   1.180 0.018 2 3
C5H10 2-Pentene, (E)- rCC 1.484   1.502 0.018 4 11
CF Fluoromethylidyne rCF 1.276   1.295 0.018 1 2
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.945 0.019 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.906 0.020 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.212 0.020 2 4
CCl2O Phosgene rC=O 1.177   1.197 0.020 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.186 0.020 2 3
HNCO Isocyanic acid rC=O 1.164   1.184 0.020 3 4
OCSe Carbonyl selenide rC=O 1.159   1.179 0.020 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.223 0.021 2 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.279 0.021 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.464 0.021 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
F2 Fluorine diatomic rFF 1.412   1.433 0.021 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.537 0.021 4 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.366 0.021 1 2
NF nitrogen fluoride rNF 1.317   1.339 0.022 1 2
PCl phosphorus chloride rPCl 2.018   2.040 0.022 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.022 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.059 0.022 1 2
C2 Carbon diatomic rC=C 1.243   1.266 0.023 1 2
P2+ phosphorus dimer cation rPP 1.986   2.009 0.023 1 2
ClCN chlorocyanogen rC#N 1.161   1.184 0.024 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
MgCl magnesium monochloride rMgCl 2.199   2.223 0.024 1 2
BrO Bromine monoxide rOBr 1.718   1.742 0.024 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.664 0.024 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
HOCl hypochlorous acid rClO 1.691   1.715 0.025 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.407 0.025 1 4
F2O Difluorine monoxide rFO 1.405   1.430 0.025 1 2
HOBr Hypobromous acid rBrO 1.834   1.859 0.025 2 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.637 0.026 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.622 0.027 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.957 0.027 2 3
CH3ONO Methyl nitrite rN=O 1.182   1.209 0.027 6 7
SCl sulfur monochloride rSCl 1.975   2.003 0.027 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.164 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.028 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.442 0.028 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.086 0.028 12 13
Br2 Bromine diatomic rBrBr 2.281   2.309 0.028 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.170 0.028 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.195 0.029 1 2
BeO beryllium oxide rBe=O 1.331   1.360 0.029 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.496 0.029 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.642 0.030 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.384 0.031 5 10
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
N2 Nitrogen diatomic rN#N 1.098   1.130 0.032 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.778 0.032 1 2
BeF Beryllium monofluoride rBeF 1.361   1.394 0.033 1 2
SSO Disulfur monoxide rS=S 1.884   1.918 0.033 2 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.808 0.034 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.034 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.447 0.034 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.845 0.035 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.642 0.035 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.055 0.035 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.340 0.035 2 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.589 0.035 1 2
PO- phosphorus monoxide anion rOP 1.540   1.575 0.035 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.539 0.037 1 2
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
MgOH magnesium hydroxide rMgO 1.767   1.804 0.037 1 2
NO+ nitric oxide cation rN=O 1.066   1.103 0.037 1 2
O2 Oxygen diatomic rO=O 1.208   1.245 0.038 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.759 0.038 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.548 0.038 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.930 0.038 1 2
P2 Phosphorus diatomic rP#P 1.893   1.932 0.039 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.668 0.039 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.400 0.039 1 2
SiH3F monofluorosilane rSiF 1.595   1.634 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.685 0.039 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.480 0.040 1 2
SO Sulfur monoxide rS=O 1.481   1.522 0.041 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.472 0.041 1 2
SF Monosulfur monofluoride rSF 1.599   1.641 0.042 1 2
ClF3 Chlorine trifluoride rFCl 1.597   1.639 0.042 1 2
MgF Magnesium monofluoride rMgF 1.750   1.793 0.043 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.214 0.044 1 2
PN Phosphorus mononitride rP#N 1.491   1.535 0.044 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.444 0.044 2 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.869 0.044 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.699 0.045 1 2
As2 Arsenic diatomic rAs#As 2.103   2.147 0.045 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.635 0.045 1 2
SiF silicon monofluoride rSiF 1.604   1.650 0.045 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.545 0.045 1 2
PF phosphorus monofluoride rPF 1.593   1.640 0.047 1 2
ClF3 Chlorine trifluoride rFCl 1.697   1.744 0.048 1 3
AlN Aluminum nitride rN#Al 1.786   1.835 0.048 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.452 0.048 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.738 0.049 1 2
SSO Disulfur monoxide rS=O 1.456   1.507 0.051 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.296 0.054 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.480 0.056 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.643 0.058 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.702 0.061 1 3
O2+ diatomic oxygen cation rOO 1.116   1.186 0.070 1 2
Na2 Sodium diatomic rNaNa 3.079   3.152 0.073 1 2
NaLi lithium sodium rLiNa 2.889   2.971 0.082 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.903 0.082 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.761 0.095 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.272 0.100 1 2
Li2 Lithium diatomic rLiLi 2.673   2.777 0.104 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.111 0.109 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.712 0.114 1 2
CaF Calcuium monofluoride rFCa 1.967 ±0.001 2.101 0.134 1 2
CaCl calcium monochloride rClCa 2.437   2.572 0.135 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.118 0.142 1 2
FO Oxygen monofluoride rFO 1.354   1.510 0.156 1 2
466 molecules.