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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HF/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
F2 Fluorine diatomic rFF 1.412   1.343 -0.069 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.450 -0.066 4 5
CH3ONO Methyl nitrite rNO 1.398   1.335 -0.063 2 6
HNO3 Nitric acid rNO 1.406   1.345 -0.061 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.341 -0.061 1 4
F2O Difluorine monoxide rFO 1.405   1.350 -0.055 1 2
PCl5 Phosphorus pentachloride rPCl 2.214   2.159 -0.055 1 5
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C6H5OCH3 Anisole rCO 1.399   1.358 -0.041 1 7
C5H10 2-Pentene, (E)- rCC 1.576   1.539 -0.037 11 15
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.341 -0.036 5 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.524 -0.036 3 5
C2H2O2 Ethanedial rCH 1.132   1.096 -0.036 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.406 -0.034 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.950 -0.030 6 8
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.216 -0.030 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.083 -0.029 1 5
BeO beryllium oxide rBe=O 1.331   1.304 -0.027 1 2
C7H16 heptane rCH 1.121 ±0.007 1.094 -0.027 1 8
P2+ phosphorus dimer cation rPP 1.986   1.959 -0.027 1 2
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.510 -0.026 1 5
C6H5OCH3 Anisole rCO 1.433   1.407 -0.026 7 8
SO+ sulfur monoxide cation rO=S 1.424   1.399 -0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
HF+ hydrogen fluoride cation rHF 1.014   0.991 -0.024 1 2
FO Oxygen monofluoride rFO 1.354   1.331 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.094 -0.023 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.088 -0.023 3 4
O2 Oxygen diatomic rO=O 1.208   1.184 -0.023 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.618 -0.023 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.803 -0.022 1 2
C6H8 1,3,5-Hexatriene, (Z)- rCH 1.104   1.082 -0.022 1 7
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.328 -0.022 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.410 -0.022 4 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.093 -0.022 2 6
BN boron nitride rB=N 1.325   1.304 -0.021 1 2
O2+ diatomic oxygen cation rOO 1.116   1.096 -0.021 1 2
C3H3NO Oxazole rCO 1.357   1.337 -0.020 1 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.309 -0.020 1 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.350 -0.020 1 2
SH+ sulfur monohydride cation rHS 1.374   1.355 -0.020 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.051 -0.019 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.331 -0.019 3 5
N(CH3)3 Trimethylamine rCH 1.109   1.090 -0.019 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.087 -0.018 2 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.370 -0.018 1 4
HClO4 perchloric acid rHO 0.980   0.962 -0.018 3 6
CFCl3 Trichloromonofluoromethane rCF 1.345   1.328 -0.017 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.202 -0.017 1 4
C5H10 2-Pentene, (Z)- rCC 1.561   1.544 -0.017 1 5
HOCl hypochlorous acid rClO 1.691   1.675 -0.016 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.494 -0.015 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.383 -0.015 1 3
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
C5H12O Butane, 1-methoxy- rCO 1.415   1.401 -0.014 3 4
C4H4N2 Succinonitrile rCC 1.561   1.547 -0.014 1 2
HO2 Hydroperoxy radical rOH 0.971   0.957 -0.014 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.500 -0.014 3 9
C6H8 1,3,5-Hexatriene, (Z)- rC=C 1.368   1.355 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
CH2CHCl Ethene, chloro- rCH 1.090   1.077 -0.013 1 4
C4H10O Methyl propyl ether rCO 1.413   1.401 -0.012 1 9
ClF3 Chlorine trifluoride rFCl 1.597   1.584 -0.012 1 2
CH3CH2CHO Propanal rCH 1.115   1.103 -0.012 3 10
HO2 Hydroperoxy radical rOO 1.331   1.319 -0.012 1 2
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.006 -0.012 2 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.304 -0.012 1 3
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.079 -0.011 1 3
CH3CH2CHO Propanal rCH 1.105   1.094 -0.011 2 8
N2O3 Dinitrogen trioxide rN=O 1.202   1.191 -0.011 2 4
C4H10O Methyl propyl ether rCH 1.107   1.096 -0.011 10 11
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.401 -0.011 8 9
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.507 -0.011 3 7
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
D2 Deuterium diatomic rDD 0.742   0.731 -0.011 1 2
ClCN chlorocyanogen rC#N 1.161   1.150 -0.010 2 3
H2 Hydrogen diatomic rHH 0.741   0.731 -0.010 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.085 -0.010 5 8
HD Deuterium hydride rDH 0.741   0.731 -0.010 1 2
C3H6O 2-Propen-1-ol rCH 1.102   1.092 -0.010 3 5
CH3OCHO methyl formate rCH 1.101   1.091 -0.010 3 8
C3H6O 2-Propen-1-ol rCH 1.092   1.082 -0.010 6 7
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
C4H4N2 1,3-Diazine rCH 1.087   1.078 -0.009 1 7
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
HOCl hypochlorous acid rOH 0.964   0.954 -0.009 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.091 -0.009 5 11
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
CH3OCHO methyl formate rCO 1.334   1.326 -0.008 2 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.082 -0.008 1 7
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.008 1 2
C4H6 Bicyclo[1.1.0]butane rCH 1.093   1.085 -0.008 3 8
C3H6O 2-Propen-1-ol rCH 1.091   1.083 -0.008 8 9
ClF3 Chlorine trifluoride rFCl 1.697   1.689 -0.008 1 3
BO boron monoxide rB=O 1.205   1.196 -0.008 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.307 -0.008 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.179 -0.008 1 3
NH Imidogen rNH 1.036   1.028 -0.008 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.100 -0.008 1 5
DO Hydroxyl-d rDO 0.970   0.962 -0.008 1 2
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
OH Hydroxyl radical rOH 0.970   0.962 -0.008 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.467 -0.008 3 4
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
Si2 Silicon diatomic rSiSi 2.246   2.238 -0.008 1 2
NO+ nitric oxide cation rN=O 1.066   1.058 -0.007 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.083 -0.007 1 4
C3H3NO Oxazole rCO 1.370   1.362 -0.007 1 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.090 -0.007 5 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
C6H12 Cyclohexane rCH 1.101   1.094 -0.007 1 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.080 -0.007 11 12
CH3OCHO methyl formate rCO 1.437   1.430 -0.007 1 2
PO Phosphorus monoxide rP=O 1.476   1.469 -0.007 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.910 -0.007 1 2
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3COCl Acetyl Chloride rCCl 1.798   1.791 -0.007 1 4
SSO Disulfur monoxide rS=O 1.456   1.450 -0.007 1 2
H2O Water rOH 0.958 ±0.000 0.951 -0.006 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.094 -0.006 3 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.910 -0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.089 -0.006 2 6
CH2CO Ketene rC=O 1.162   1.156 -0.006 2 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
CH3ONO Methyl nitrite rCO 1.437   1.431 -0.006 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.885 -0.006 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.094 -0.006 1 11
CCl2O Phosgene rC=O 1.177   1.171 -0.006 1 2
CH3ONO Methyl nitrite rCH 1.090   1.084 -0.006 1 3
HNCO Isocyanic acid rC=O 1.164   1.158 -0.006 3 4
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.089 -0.006 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
C6H12 2-Pentene, 3-methyl-, (E)- rCC 1.551   1.546 -0.005 9 12
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
CH Methylidyne rCH 1.120   1.115 -0.005 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.083 -0.005 2 3
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.467 -0.005 6 8
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.581 -0.005 1 3
C3H4N2 1H-Imidazole rCN 1.364   1.360 -0.005 8 9
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
BF3 Borane, trifluoro- rBF 1.307   1.303 -0.004 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.408 -0.004 5 8
C4H10O Ethoxy ethane rCO 1.411   1.407 -0.004 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.509 -0.004 9 10
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.493 -0.004 1 2
NF nitrogen fluoride rNF 1.317   1.313 -0.004 1 2
P2 Phosphorus diatomic rP#P 1.893   1.889 -0.004 1 2
C4H10O Ethoxy ethane rCH 1.100   1.096 -0.004 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 7
CH3ONO Methyl nitrite rN=O 1.182   1.178 -0.004 6 7
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.111 -0.004 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.080 -0.004 2 6
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.004 3 4
C3H4N2 1H-Imidazole rCN 1.382   1.379 -0.004 1 5
C4H10O Methyl propyl ether rCH 1.099   1.095 -0.004 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.188 -0.004 2 4
C4H10O Methyl propyl ether rCH 1.093   1.090 -0.003 5 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.440 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
CH3CH2SH ethanethiol rCH 1.095   1.092 -0.003 1 4
PH+ phosphorus monohydride cation rHP 1.435   1.432 -0.003 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.419 -0.003 5 14
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
C4H6 Cyclobutene rCH 1.094   1.091 -0.003 3 7
CH2CHF Ethene, fluoro- rCH 1.082   1.079 -0.003 1 4
C4H10O Methyl propyl ether rCH 1.094   1.091 -0.003 13 14
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C6H5OH phenol rCH 1.082   1.080 -0.002 4 11
CH3CH2SH ethanethiol rCH 1.090   1.088 -0.002 2 7
PO2 Phosphorus dioxide rP=O 1.467   1.465 -0.002 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.093 -0.002 1 2
CHONH2 formamide rNH 1.001   0.999 -0.002 3 6
C6H5OH phenol rCH 1.084   1.082 -0.002 2 9
CH3CHS Thioacetaldehyde rCH 1.089   1.087 -0.002 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.126 -0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
ClFO3 Perchloryl fluoride rFCl 1.598   1.596 -0.002 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.088 -0.002 8 10
C6H6 Fulvene rCH 1.080 ±0.005 1.078 -0.002 5 11
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.096 -0.001 9 10
CH3OCHO methyl formate rCH 1.086   1.085 -0.001 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.076 -0.001 5 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.530 -0.001 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.085 -0.001 2 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.415 -0.001 1 5
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.091 -0.001 1 3
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
CH3CH2SH ethanethiol rCH 1.092   1.091 -0.001 1 5
C3H6O 2-Propen-1-ol rCH 1.096   1.095 -0.001 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.529 -0.001 1 3
C6H12 Cyclohexane rCH 1.093   1.092 -0.001 1 13
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.089 -0.001 9 11
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.096 -0.001 5 6
C3H7SH 1-Propanethiol rCH 1.092   1.091 -0.001 5 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.513 -0.001 1 8
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.078 -0.001 7 8
CF Fluoromethylidyne rCF 1.276   1.276 -0.001 1 2
C2H5N Aziridine rCH 1.084   1.084 0.000 3 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.062 0.000 4 5
C6H6 Fulvene rCH 1.078 ±0.005 1.078 0.000 3 9
AlH+ aluminum monohydride cation rHAl 1.602   1.601 0.000 1 2
C3H3NO Oxazole rCH 1.075   1.075 0.000 3 4
C3H3NO Oxazole rCH 1.073   1.073 0.000 7 8
C6H5OH phenol rCO 1.364   1.364 0.000 1 7
C4H10O Methyl propyl ether rCO 1.408   1.408 0.000 9 10
SSO Disulfur monoxide rS=S 1.884   1.884 0.000 2 3
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.089 0.000 9 10
C5H10 2-Pentene, (Z)- rCH 1.092   1.092 0.000 1 2
CH2NN diazomethane rHC 1.075   1.076 0.001 1 4
C4H10O Ethoxy ethane rCH 1.092   1.093 0.001 4 10
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.167 0.001 2 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.647 0.001 1 2
CHONH2 formamide rNH 1.001   1.002 0.001 3 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.093 0.001 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.091 0.001 2 7
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.275 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.001 1 2
C4H10O Ethoxy ethane rCH 1.090   1.091 0.001 4 12
CH2CHCl Ethene, chloro- rCH 1.079   1.080 0.001 2 5
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
SH Mercapto radical rSH 1.341   1.342 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
MgOH magnesium hydroxide rOH 0.940   0.941 0.001 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.930 0.001 1 2
DS Mercapto-d rSD 1.341   1.342 0.001 1 2
C3H3NO Oxazole rCH 1.075   1.076 0.001 5 6
C4H10O Methyl propyl ether rCH 1.091   1.092 0.001 5 8
N3 azide radical rNN 1.181   1.182 0.001 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.356 0.001 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
SiHCl3 Trichlorosilane rSiH 1.464   1.466 0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.100 0.002 3 5
CN- cyanide anion rC#N 1.177 ±0.004 1.179 0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.307 0.002 2 4
C2H3 vinyl rCH 1.085   1.087 0.002 2 4
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.547 0.002 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.330 0.002 2 6
BeS beryllium sulfide rBe=S 1.742   1.744 0.002 1 2
BH Boron monohydride rBH 1.232   1.235 0.002 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.347 0.002 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.508 0.003 1 5
CH2NN diazomethane rN=N 1.139   1.142 0.003 2 3
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
S2 Sulfur diatomic rS=S 1.889   1.892 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.093 0.003 1 3
CS carbon monosulfide rC#S 1.535   1.538 0.003 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.352 0.003 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.082 0.003 3 9
C5H5N Pyridine rC:C 1.400   1.403 0.003 2 5
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
P2H4 H2PPH2 rPH 1.417   1.420 0.003 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.569 0.004 3 4
CH2CHF Ethene, fluoro- rCH 1.077   1.081 0.004 2 5
SF Monosulfur monofluoride rSF 1.599   1.603 0.004 1 2
PO- phosphorus monoxide anion rOP 1.540   1.544 0.004 1 2
NH2CONH2 Urea rNH 0.998   1.002 0.004 4 8
BeH beryllium monohydride rBeH 1.343   1.347 0.004 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.382 0.004 3 9
CH3OC2H5 Ethane, methoxy- rCH 1.091   1.096 0.005 9 11
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.084 0.005 1 9
C6H5OH phenol rCH 1.076   1.081 0.005 3 10
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.092 0.005 1 2
C3O2 Carbon suboxide rC=O 1.146   1.151 0.005 2 4
AlS Aluminum sulfide rAlS 2.029   2.034 0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.092 0.005 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.148 0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.078   1.084 0.006 8 10
P2H4 H2PPH2 rPH 1.414   1.420 0.006 1 4
C3H4O Cyclopropanone rCC 1.575   1.581 0.006 3 4
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
C3H6O Propylene oxide rCC 1.513   1.519 0.006 2 6
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.770 0.006 1 3
C7H16 heptane rCC 1.534   1.540 0.006 1 2
C4H6 Bicyclo[1.1.0]butane rCH 1.071   1.077 0.006 1 9
H2CS Thioformaldehyde rC=S 1.611   1.617 0.006 1 2
C3H7N Cyclopropylamine rCH 1.080   1.086 0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.091 0.007 3 9
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.420 0.007 1 2
C5H8 Cyclopentene rCC 1.518   1.525 0.007 2 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.561 0.007 1 2
BH3 boron trihydride rBH 1.190   1.198 0.008 1 2
C6H5OH phenol rC:C 1.398   1.406 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.083   1.091 0.008 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.266 0.008 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.554 0.008 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.544 0.008 1 2
PH phosphorus monohydride rPH 1.422   1.430 0.008 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.559 0.008 3 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.532 0.008 1 3
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.489 0.009 1 2
B2H6 Diborane rBH 1.320   1.329 0.009 1 3
PF5 Phosphorus pentafluoride rPF 1.577   1.586 0.009 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
CCl2O Phosgene rCCl 1.737   1.746 0.009 2 3
C4H10O Methyl propyl ether rCH 1.086   1.095 0.009 1 4
C4H6O Cyclobutanone rCC 1.556   1.566 0.010 3 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.518 0.010 2 6
SiH+ silicon monohydride cation rHSi 1.504   1.514 0.010 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.392 0.010 1 4
C4H10O Methyl propyl ether rCC 1.530   1.540 0.010 5 13
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
PF5 Phosphorus pentafluoride rPF 1.534   1.544 0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.522 0.010 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.539 0.011 1 3
Cl2 Chlorine diatomic rClCl 1.988   1.999 0.011 1 2
C2H2O2 Ethanedial rCC 1.526   1.537 0.011 1 2
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.349 0.012 1 2
CN Cyano radical rC#N 1.172   1.184 0.012 1 2
MgO magnesium oxide rMgO 1.749   1.761 0.012 1 2
C6H8 1,3,5-Hexatriene, (Z)- rC=C 1.337   1.349 0.012 3 5
CH3CH2CHO Propanal rCC 1.509   1.522 0.013 2 3
C4H10O Ethoxy ethane rCC 1.517   1.530 0.013 2 4
CCl2 dichloromethylene rCCl 1.711   1.724 0.013 1 2
SiH3F monofluorosilane rSiF 1.595   1.608 0.013 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
BeF Beryllium monofluoride rBeF 1.361   1.374 0.013 1 2
C5H9N Pentanenitrile rCC 1.478   1.491 0.013 4 6
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
C4H6O Cyclobutanone rCC 1.527   1.541 0.014 2 3
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.528 0.014 1 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.726 0.014 2 6
PF+ phosphorus monofluoride cation rFP 1.500   1.514 0.014 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.804 0.014 1 3
C4H6 Cyclobutene rCC 1.517   1.531 0.014 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.605 0.015 1 2
C4H4N2 Pyridazine rCH 1.064   1.079 0.015 1 5
C4H10O Methyl propyl ether rCC 1.516   1.531 0.015 10 13
CH3COCl Acetyl Chloride rCC 1.506   1.521 0.015 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.442 0.016 1 2
BS boron sulfide rBS 1.609   1.625 0.016 1 2
AlH aluminum monohydride rAlH 1.648   1.664 0.016 1 2
C5H5N Pyridine rC:C 1.390   1.407 0.017 3 5
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.365 0.017 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.331 0.017 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.431 0.017 1 2
SiF silicon monofluoride rSiF 1.604   1.622 0.017 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.794 0.017 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.533 0.017 10 13
MgOH magnesium hydroxide rMgO 1.767   1.784 0.017 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.493 0.017 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.822 0.018 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.738 0.018 2 5
C2H2 Acetylene rC#C 1.203   1.221 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.673 0.019 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.464 0.019 7 8
C3H6 Cyclopropane rCC 1.501   1.520 0.019 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.782 0.020 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.491 0.021 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.452 0.021 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.674 0.022 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.769 0.022 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.826 0.022 5 8
C2H5F fluoroethane rCC 1.505 ±0.007 1.527 0.022 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.529 0.022 1 2
PF phosphorus monofluoride rPF 1.593   1.615 0.022 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.376 0.023 5 10
BeCl beryllium chloride rBeCl 1.797   1.821 0.023 1 2
C5H8 Spiropentane rCC 1.470   1.494 0.024 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.494 0.024 1 5
ClCN chlorocyanogen rCCl 1.629   1.653 0.024 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.481 0.024 2 5
BCl boron monochloride rBCl 1.719 ±0.000 1.743 0.024 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.490 0.024 2 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.517 0.024 2 3
C10H8 naphthalene rC:C 1.410   1.435 0.025 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.495 0.025 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.425 0.025 2 3
C4H4N2 Succinonitrile rCC 1.465   1.490 0.025 1 3
MgH magnesium monohydride rMgH 1.730   1.756 0.026 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.085 0.027 12 13
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.490 0.027 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.903 0.028 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.462 0.030 8 10
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.627 0.031 1 2
C5H8O Cyclopentanone rCC 1.504   1.535 0.031 7 13
C5H10 2-Pentene, (Z)- rCC 1.490   1.521 0.031 8 14
PCl5 Phosphorus pentachloride rPCl 2.020   2.051 0.031 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.052 0.032 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.066 0.033 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.084 0.034 1 2
MgCl magnesium monochloride rMgCl 2.199   2.234 0.035 1 2
C2 Carbon diatomic rC=C 1.243   1.278 0.035 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.167 0.036 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.441 0.037 1 4
SCl sulfur monochloride rSCl 1.975   2.013 0.037 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.522 0.038 4 11
MgF Magnesium monofluoride rMgF 1.750   1.791 0.041 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.105 0.043 1 2
CCl carbon monochloride rCCl 1.649   1.694 0.045 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.225 0.045 1 2
C3O2 Carbon suboxide rC=C 1.251   1.296 0.045 1 2
C2H Ethynyl radical rC#C 1.217   1.262 0.046 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.660 0.048 1 3
PCl phosphorus chloride rPCl 2.018   2.067 0.050 1 2
AlN Aluminum nitride rN#Al 1.786   1.839 0.052 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.980 0.054 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.673 0.063 1 2
LiOH lithium hydroxide rLiO 1.582   1.645 0.063 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.573 0.076 1 2
B2 Boron diatomic rBB 1.590   1.671 0.081 1 2
CP Carbon monophosphide rC#P 1.562   1.644 0.082 1 2
AlO Aluminum monoxide rAlO 1.618   1.703 0.085 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.106 0.085 1 2
PS phosphorus sulfide rP=S 1.900   1.986 0.086 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.452 0.091 1 2
LiO lithium oxide rLiO 1.688   1.793 0.104 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.676 0.113 1 2
NaLi lithium sodium rLiNa 2.889   3.053 0.164 1 2
Li2 Lithium diatomic rLiLi 2.673   2.967 0.294 1 2
Na2 Sodium diatomic rNaNa 3.079   3.418 0.339 1 2
441 molecules.