return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at mPW1PW91/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.596 -0.148 1 2
LiO lithium oxide rLiO 1.688   1.559 -0.130 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.620 -0.104 1 2
CuH Copper monohydride rHCu 1.463   1.367 -0.096 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.703 -0.071 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.874 -0.052 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.195 -0.051 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.425 -0.047 6 8
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
LiOH lithium hydroxide rLiO 1.582   1.538 -0.044 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.534 -0.042 11 15
LiF lithium fluoride rLiF 1.564 ±0.000 1.525 -0.039 1 2
Si2 Silicon diatomic rSiSi 2.246   2.212 -0.034 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.712 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
MgOH magnesium hydroxide rMgO 1.767   1.739 -0.028 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.505 -0.026 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.534 -0.026 3 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.522 -0.024 1 2
C5H9N Pentanenitrile rCC 1.478   1.454 -0.024 4 6
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.485 -0.021 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.020 1 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.516 -0.020 1 5
C6H5OCH3 Anisole rCO 1.399   1.379 -0.020 1 7
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
C6H8 1,3,5-Hexatriene, (Z)- rC=C 1.368   1.350 -0.018 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.488 -0.018 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.544 -0.017 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.360 -0.017 5 7
C6H8 1,3,5-Hexatriene, (Z)- rCH 1.104   1.087 -0.017 1 7
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.095 -0.016 3 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.417 -0.015 8 10
N(CH3)3 Trimethylamine rCH 1.109   1.094 -0.015 2 8
C2H2O2 Ethanedial rCC 1.526   1.512 -0.014 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.077 -0.013 1 3
C4H4N2 Succinonitrile rCC 1.465   1.453 -0.012 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.039 -0.012 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.333 -0.012 2 3
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
C3H6O Propylene oxide rCC 1.513   1.502 -0.011 2 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.304 -0.010 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.339 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
C6H12 2-Pentene, 3-methyl-, (E)- rCC 1.551   1.543 -0.008 9 12
C4H4N2 Succinonitrile rCC 1.561   1.553 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
C2H Ethynyl radical rC#C 1.217   1.209 -0.008 1 2
C4H6 Bicyclo[1.1.0]butane rCH 1.093   1.086 -0.007 3 8
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
C5H5N Pyridine rC:C 1.400   1.393 -0.007 2 5
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.081 -0.006 11 12
C4H10O Methyl propyl ether rCH 1.107   1.101 -0.006 10 11
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.092   1.086 -0.006 6 7
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 1 7
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.085 -0.005 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
C3H6O 2-Propen-1-ol rCH 1.091   1.086 -0.005 8 9
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.509 -0.004 9 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.093 -0.004 5 6
C3H4N2 1H-Imidazole rCH 1.079   1.074 -0.004 3 4
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.004 7 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.511 -0.003 3 9
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
C4H6 Cyclobutene rCH 1.083   1.080 -0.003 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.074 -0.003 5 6
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
C3H3NO Oxazole rCH 1.075   1.072 -0.003 5 6
MgF Magnesium monofluoride rMgF 1.750   1.747 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
C6H12 Cyclohexane rCH 1.101   1.099 -0.003 1 7
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
C4H4N2 1,3-Diazine rC:N 1.350   1.348 -0.002 3 5
C3H6O 2-Propen-1-ol rCH 1.102   1.100 -0.002 3 5
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
MgO magnesium oxide rMgO 1.749   1.747 -0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.510 -0.002 2 5
C3H3NO Oxazole rCH 1.075   1.073 -0.002 3 4
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
C3H3NO Oxazole rCH 1.073   1.072 -0.001 7 8
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.336 -0.001 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
C6H6 Fulvene rCH 1.080 ±0.005 1.080 -0.000 5 11
CH3CCH propyne rCH 1.096   1.096 -0.000 1 5
C3H6 Cyclopropane rCH 1.083   1.083 -0.000 1 4
C4H8 cyclobutane rCH 1.093   1.093 -0.000 1 5
C4H8 cyclobutane rCH 1.091   1.091 -0.000 1 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.084 -0.000 2 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 -0.000 1 5
CH3CH2SH ethanethiol rCH 1.095   1.095 0.000 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
NaK Sodium Potassium rNaK 3.589 ±0.010 3.589 0.000 1 2
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
C6H5OH phenol rCH 1.082   1.082 0.000 4 11
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C2H2 Acetylene rC#C 1.203   1.203 0.001 1 2
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
C4H10O Ethoxy ethane rCH 1.100   1.101 0.001 2 6
C4H10O Methyl propyl ether rCH 1.099   1.100 0.001 1 2
C2H5N Aziridine rCH 1.084   1.085 0.001 3 6
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
C6H8 1,3-Cyclohexadiene rCC 1.466   1.467 0.001 2 3
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
C4H10O Methyl propyl ether rCH 1.094   1.095 0.001 13 14
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.472 0.001 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.001 2 6
C4H6 Bicyclo[1.1.0]butane rCH 1.071   1.073 0.002 1 9
C3H4O Cyclopropanone rCC 1.575   1.577 0.002 3 4
CH3CH2SH ethanethiol rCH 1.092   1.094 0.002 1 5
CH3NO3 Methyl nitrate rCH 1.088   1.090 0.002 5 6
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.472 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.428 0.002 1 2
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
C6H8 1,3,5-Hexatriene, (Z)- rC=C 1.337   1.339 0.002 3 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.097 0.002 1 2
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
C7H16 heptane rCC 1.534   1.537 0.003 1 2
ClCN chlorocyanogen rC#N 1.161   1.163 0.003 2 3
C4H10O Ethoxy ethane rCH 1.090   1.093 0.003 4 12
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.100 0.003 9 10
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
LiOH lithium hydroxide rOH 0.969   0.972 0.003 1 3
C6H12 Cyclohexane rCH 1.093   1.097 0.003 1 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.478 0.003 3 4
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.333 0.004 1 7
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.097   1.101 0.004 5 6
D2 Deuterium diatomic rDD 0.742   0.746 0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.004 1 2
HD Deuterium hydride rDH 0.741   0.746 0.004 1 2
C4H10O Methyl propyl ether rCC 1.530   1.534 0.004 5 13
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
C4H4N2 1,3-Diazine rCH 1.079   1.084 0.005 3 9
CH3COCl Acetyl Chloride rC=O 1.187   1.192 0.005 1 3
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.523 0.005 3 7
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
C4H10O Ethoxy ethane rCC 1.517   1.523 0.006 2 4
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
C3H6O 2-Propen-1-ol rCH 1.078   1.084 0.006 8 10
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.356 0.006 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.096   1.103 0.007 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.537 0.007 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.094 0.007 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.352 0.007 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CN Cyano radical rC#N 1.172   1.179 0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.543 0.007 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.987 0.007 6 8
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
CCl2O Phosgene rC=O 1.177   1.184 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
C6H6 Fulvene rCC 1.476 ±0.008 1.484 0.008 5 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.552 0.008 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
C4H10O Methyl propyl ether rCC 1.516   1.525 0.009 10 13
CH3OC2H5 Ethane, methoxy- rCH 1.091   1.100 0.009 9 11
CHONH2 formamide rNH 1.001   1.010 0.009 3 6
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
CH3OC2H5 Ethane, methoxy- rCH 1.083   1.093 0.010 1 4
C4H6O Cyclobutanone rCC 1.556   1.567 0.011 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.230 0.011 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.481 0.011 1 3
C3H4N2 1H-Imidazole rCN 1.377   1.389 0.012 3 9
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.476 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
N2 Nitrogen diatomic rN#N 1.098   1.110 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.529 0.013 10 13
OCSe Carbonyl selenide rC=O 1.159   1.172 0.013 1 2
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
C3H4N2 1H-Imidazole rCN 1.382   1.396 0.014 1 5
C4H10O Methyl propyl ether rCH 1.086   1.100 0.014 1 4
C3H4N2 1H-Imidazole rCN 1.364   1.378 0.014 8 9
C2H5F fluoroethane rCC 1.505 ±0.007 1.519 0.014 1 2
NO+ nitric oxide cation rN=O 1.066   1.080 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
C5H10 2-Pentene, (Z)- rCC 1.490   1.505 0.015 8 14
C2 Carbon diatomic rC=C 1.243   1.258 0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.544 0.016 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
C6H5OCH3 Anisole rCO 1.433   1.449 0.016 7 8
C6H5OH phenol rCO 1.364   1.380 0.016 1 7
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.582 0.017 3 4
C5H8 Spiropentane rCC 1.470   1.487 0.017 1 2
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
SiH3F monofluorosilane rSiH 1.476   1.493 0.017 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
C3H6 Cyclopropane rCC 1.501   1.518 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.018 1 2
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.476 0.019 2 5
C4H6 Cyclobutene rCC 1.517   1.536 0.019 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
LiCl- lithium chloride anion rLiCl 2.180   2.199 0.019 1 2
SH+ sulfur monohydride cation rHS 1.374   1.394 0.019 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.555 0.020 1 2
N3 azide radical rNN 1.181   1.201 0.020 1 2
BH Boron monohydride rBH 1.232   1.253 0.020 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.418 0.020 1 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.494 0.021 1 3
CH2CO Ketene rC=O 1.162   1.183 0.021 2 3
BeH beryllium monohydride rBeH 1.343   1.364 0.021 1 2
BN boron nitride rB=N 1.325   1.346 0.021 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.213 0.021 2 4
PH+ phosphorus monohydride cation rHP 1.435   1.457 0.022 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.497 0.022 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.092 0.022 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.151 0.023 1 2
CH Methylidyne rCH 1.120   1.143 0.023 1 2
C4H6O Cyclobutanone rCC 1.527   1.550 0.023 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.734 0.025 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.242 0.025 2 5
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.576 0.025 3 6
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
BeS beryllium sulfide rBe=S 1.742   1.767 0.026 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.458 0.026 4 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.342 0.026 1 3
P2H4 H2PPH2 rPH 1.417   1.444 0.027 1 3
MgOH magnesium hydroxide rOH 0.940   0.967 0.027 1 3
P2H4 H2PPH2 rPH 1.414   1.441 0.027 1 4
HClO4 perchloric acid rHO 0.980   1.007 0.027 3 6
HNCO Isocyanic acid rC=O 1.164   1.191 0.027 3 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.682 0.028 1 2
F2 Fluorine diatomic rFF 1.412   1.440 0.028 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.444 0.029 3 4
CH3OCHO methyl formate rCO 1.334   1.364 0.030 2 3
BO boron monoxide rB=O 1.205   1.235 0.030 1 2
BF3 Borane, trifluoro- rBF 1.307   1.337 0.030 1 2
BS boron sulfide rBS 1.609   1.639 0.030 1 2
CH3ONO Methyl nitrite rCO 1.437   1.468 0.031 1 2
C4H10O Methyl propyl ether rCO 1.413   1.444 0.031 1 9
AsH3 Arsine rHAs 1.511 ±0.000 1.542 0.031 1 2
C3H3NO Oxazole rCO 1.370   1.401 0.031 1 7
H2Se Hydrogen selenide rHSe 1.460   1.491 0.031 1 2
HO2 Hydroperoxy radical rOH 0.971   1.002 0.031 1 3
C5H10 2-Pentene, (Z)- rCH 1.058   1.089 0.031 12 13
C5H8O Cyclopentanone rCC 1.504   1.536 0.032 7 13
H2O Water rOH 0.958 ±0.000 0.990 0.032 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.337 0.032 2 4
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.444 0.032 8 9
NH Imidogen rNH 1.036   1.069 0.033 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.920 0.033 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.444 0.033 1 2
CH3OCHO methyl formate rCO 1.437   1.471 0.034 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.188 0.034 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.383 0.035 1 2
GeH germylidene rHGe 1.588   1.623 0.035 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.449 0.035 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.451 0.035 1 5
SH Mercapto radical rSH 1.341   1.376 0.035 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.484 0.035 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.310 0.036 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.310 0.036 1 2
DS Mercapto-d rSD 1.341   1.376 0.036 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.978 0.036 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.541 0.037 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.179 0.037 1 3
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
C4H10O Propane, 2-methoxy- rCO 1.422   1.459 0.037 5 14
CP Carbon monophosphide rC#P 1.562   1.599 0.037 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.329 0.037 1 2
C3H3NO Oxazole rCO 1.357   1.395 0.037 1 5
CH3OC2H5 Ethane, methoxy- rCO 1.412   1.449 0.037 5 8
HCl+ hydrogen chloride cation rHCl 1.315   1.352 0.038 1 2
PH phosphorus monohydride rPH 1.422   1.460 0.038 1 2
HOBr Hypobromous acid rOH 0.961   0.999 0.038 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.640 0.038 1 2
HOCl hypochlorous acid rOH 0.964   1.002 0.038 1 2
C4H10O Ethoxy ethane rCO 1.411   1.449 0.038 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.914 0.039 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.692 0.040 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.401 0.040 1 2
H2CS Thioformaldehyde rC=S 1.611   1.651 0.041 1 2
DO Hydroxyl-d rDO 0.970   1.010 0.041 1 2
OH Hydroxyl radical rOH 0.970   1.010 0.041 1 2
MgH magnesium monohydride rMgH 1.730   1.771 0.041 1 2
SiH Silylidyne rSiH 1.520   1.562 0.042 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.395 0.042 5 10
B2 Boron diatomic rBB 1.590   1.632 0.042 1 2
C4H10O Methyl propyl ether rCO 1.408   1.450 0.042 9 10
CH3ONO Methyl nitrite rN=O 1.182   1.225 0.043 6 7
LiH Lithium Hydride rLiH 1.595 ±0.000 1.638 0.043 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.719 0.043 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.973 0.043 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.559 0.043 4 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.246 0.044 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.961 0.044 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.968 0.044 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.552 0.045 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.654 0.045 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.961 0.045 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.970 0.045 1 4
CF Fluoromethylidyne rCF 1.276   1.323 0.047 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.822 0.048 1 3
As2 Arsenic diatomic rAs#As 2.103   2.152 0.049 1 2
SiN Silicon nitride rSiN 1.575   1.625 0.049 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.432 0.050 1 4
AlO Aluminum monoxide rAlO 1.618   1.668 0.050 1 2
AlH aluminum monohydride rAlH 1.648   1.698 0.050 1 2
BeCl beryllium chloride rBeCl 1.797   1.848 0.051 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.187 0.051 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.605 0.051 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.986 0.052 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.066 0.052 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.659 0.052 1 2
CS carbon monosulfide rC#S 1.535   1.588 0.053 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.555 0.053 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.225 0.054 1 2
PF5 Phosphorus pentafluoride rPF 1.577   1.631 0.054 1 5
PN Phosphorus mononitride rP#N 1.491   1.546 0.055 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.867 0.057 1 3
F2O Difluorine monoxide rFO 1.405   1.462 0.057 1 2
SiF silicon monofluoride rSiF 1.604   1.662 0.058 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.648 0.058 1 2
HOBr Hypobromous acid rBrO 1.834   1.893 0.059 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.699 0.060 1 2
ClCN chlorocyanogen rCCl 1.629   1.690 0.061 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.571 0.061 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.502 0.062 1 2
SiH3F monofluorosilane rSiF 1.595   1.657 0.062 1 2
HNO3 Nitric acid rNO 1.406   1.469 0.063 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.451 0.063 1 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.776 0.064 2 6
AlN Aluminum nitride rN#Al 1.786   1.851 0.065 1 2
MgS magnesium sulfide rMgS 2.143   2.208 0.065 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.824 0.065 1 2
FO Oxygen monofluoride rFO 1.354   1.421 0.066 1 2
CH3ONO Methyl nitrite rNO 1.398   1.465 0.067 2 6
O2+ diatomic oxygen cation rOO 1.116   1.184 0.068 1 2
P2 Phosphorus diatomic rP#P 1.893   1.963 0.069 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.241 0.070 1 2
NF nitrogen fluoride rNF 1.317   1.388 0.071 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.473 0.071 1 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.792 0.072 2 5
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.719 0.073 1 2
Na2 Sodium diatomic rNaNa 3.079   3.152 0.073 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.095 0.075 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.610 0.076 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.796 0.076 1 2
PF phosphorus monofluoride rPF 1.593   1.669 0.077 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.335 0.077 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.883 0.079 8 9
HO2 Hydroperoxy radical rOO 1.331   1.411 0.081 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.057 0.081 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.845 0.081 1 3
O2 Oxygen diatomic rO=O 1.208   1.289 0.082 1 2
AlS Aluminum sulfide rAlS 2.029   2.112 0.083 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.327 0.084 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.889 0.085 5 8
OH- hydroxide anion rOH 0.964   1.049 0.085 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.697 0.086 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.015 0.086 1 2
NaLi lithium sodium rLiNa 2.889   2.976 0.087 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.809 0.088 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.778 0.089 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.868 0.091 1 4
SF Monosulfur monofluoride rSF 1.599   1.691 0.091 1 2
PO Phosphorus monoxide rP=O 1.476   1.568 0.092 1 2
Li2 Lithium diatomic rLiLi 2.673   2.766 0.093 1 2
PCl5 Phosphorus pentachloride rPCl 2.214   2.308 0.094 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.886 0.096 1 3
MgCl magnesium monochloride rMgCl 2.199   2.297 0.098 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.598 0.101 1 2
P2+ phosphorus dimer cation rPP 1.986   2.088 0.102 1 2
CCl2O Phosgene rCCl 1.737   1.839 0.103 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.603 0.103 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.269 0.105 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.734 0.106 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.575 0.109 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.535 0.111 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.698 0.112 1 3
BrO Bromine monoxide rOBr 1.718   1.830 0.112 1 2
Cu2 Copper dimer rCuCu 2.220   2.333 0.113 1 2
CaF Calcuium monofluoride rFCa 1.967 ±0.001 2.081 0.114 1 2
PO- phosphorus monoxide anion rOP 1.540   1.654 0.114 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.783 0.117 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.560 0.117 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.139 0.119 1 3
PS phosphorus sulfide rP=S 1.900   2.020 0.120 1 2
HOCl hypochlorous acid rClO 1.691   1.812 0.121 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.667 0.122 1 4
ClF3 Chlorine trifluoride rFCl 1.697   1.819 0.122 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.157 0.124 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.179 0.129 1 2
SO Sulfur monoxide rS=O 1.481   1.611 0.130 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.296 0.130 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.544 0.131 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.264 0.133 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.955 0.134 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.897 0.135 1 3
SSO Disulfur monoxide rS=O 1.456   1.594 0.138 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.177 0.140 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.969 0.144 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.225 0.144 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.943 0.145 1 4
As4 Arsenic tetramer rAsAs 2.435   2.580 0.145 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.896 0.149 1 3
CCl2 dichloromethylene rCCl 1.711   1.863 0.152 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.748 0.152 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.585 0.154 1 2
ClF3 Chlorine trifluoride rFCl 1.597   1.753 0.156 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.217 0.156 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.169 0.166 1 2
CCl carbon monochloride rCCl 1.649   1.820 0.171 1 2
S2 Sulfur diatomic rS=S 1.889   2.060 0.171 1 2
Br2 Bromine diatomic rBrBr 2.281   2.452 0.171 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.650 0.181 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.207 0.187 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.803 0.192 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.328 0.192 1 2
PCl phosphorus chloride rPCl 2.018   2.216 0.199 1 2
I2 Iodine diatomic rII 2.665   2.868 0.203 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.808 0.210 1 2
SSO Disulfur monoxide rS=S 1.884   2.100 0.216 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.630 0.216 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.209 0.221 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.624 0.224 2 3
SCl sulfur monochloride rSCl 1.975   2.199 0.224 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.868 0.227 1 3
CaCl calcium monochloride rClCa 2.437   2.667 0.230 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.636 0.232 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.140 0.248 1 2
507 molecules.