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Average Bond Length Differences by Model Chemistry

Calculated at PBEPBEultrafine/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.105 -0.425 5 13
CuF Copper monofluoride rCuF 1.745 ±0.000 1.661 -0.084 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.993 -0.058 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.531 -0.045 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.525 -0.035 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.508 -0.028 1 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.219 -0.027 1 2
C6H5OCH3 Anisole rCO 1.399   1.372 -0.027 1 7
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.099 -0.027 3 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.446 -0.026 6 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.540 -0.021 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.907 -0.019 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.498 -0.016 3 9
C4H5NO 3-Methylisoxazole rCC 1.514   1.499 -0.015 1 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.430 -0.015 7 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.491 -0.014 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.761 -0.014 1 2
C5H9N Pentanenitrile rCC 1.478   1.465 -0.013 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.100 -0.012 1 5
C7H16 heptane rCH 1.121 ±0.007 1.109 -0.012 1 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.501 -0.012 9 10
C2H2O2 Ethanedial rCH 1.132   1.121 -0.011 1 3
C4H4N2 1,3-Diazine rC:N 1.350   1.339 -0.011 3 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.521 -0.010 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.492 -0.010 1 2
C4H4N2 Succinonitrile rCC 1.561   1.551 -0.010 1 2
C6H5OCH3 Anisole rCO 1.433   1.423 -0.010 7 8
C9H8 Indene rCC 1.415 ±0.170 1.405 -0.010 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.255 -0.009 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.542 -0.009 9 12
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.098 -0.007 1 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.364 -0.006 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.098 -0.006 1 7
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
C5H6 Propellane rCC 1.596 ±0.005 1.591 -0.005 2 5
CH3COCl Acetyl Chloride rCH 1.105   1.100 -0.005 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.104 -0.005 2 8
C3H8O2 Methane, dimethoxy- rCO 1.432   1.427 -0.005 4 6
C4H4N2 1,3-Diazine rCH 1.087   1.083 -0.004 1 7
C3H8O2 1,3-Propanediol rOH 0.980   0.976 -0.004 6 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.515 -0.003 3 7
C3H6O Propylene oxide rCC 1.513   1.510 -0.003 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
LiOH lithium hydroxide rOH 0.969   0.966 -0.003 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.326 -0.003 1 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
C10H8 Azulene rC:C 1.414   1.412 -0.003 7 9
CH3COCl Acetyl Chloride rCC 1.506   1.504 -0.002 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
C5H8 Cyclopentene rCC 1.518   1.516 -0.002 2 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.473 -0.002 3 4
C3H4O Cyclopropanone rCC 1.575   1.573 -0.002 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.510 -0.002 2 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.562 -0.001 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.524 -0.001 1 2
CH2NN diazomethane rC=N 1.300   1.299 -0.001 1 2
CH3CH2CHO Propanal rCH 1.103   1.102 -0.001 1 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.349 -0.001 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.414 -0.001 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.344 -0.001 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.530 -0.001 3 4
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
C5H12O Butane, 1-methoxy- rCO 1.415   1.415 0.000 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.368 0.000 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.709 0.000 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.217 0.000 2 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.398 0.000 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.516 0.001 4 5
C5H5N Pyridine rC:C 1.400   1.401 0.001 2 5
B2H6 Diborane rBH 1.200   1.201 0.001 1 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.525 0.001 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.531 0.001 1 2
C7H16 heptane rCC 1.534   1.535 0.001 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.315 0.001 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.322 0.001 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.755 0.001 1 2
CH3ONO Methyl nitrite rCO 1.437   1.439 0.002 1 2
CH3ONO Methyl nitrite rCH 1.102   1.104 0.002 1 4
HO2 Hydroperoxy radical rOO 1.331   1.332 0.002 1 2
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
HeH+ Helium hydride cation rHHe 0.790   0.792 0.002 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.532 0.003 7 10
C2H3Cl Ethene, chloro- rCH 1.090   1.093 0.003 1 4
As4 Arsenic tetramer rAsAs 2.435   2.438 0.003 1 2
C8H8 cubane rCH 1.097   1.100 0.003 1 9
C4H8O2 Ethyl acetate rCC 1.515   1.519 0.004 5 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.540 0.004 1 2
C4H4N2 Succinonitrile rCC 1.465   1.469 0.004 1 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.699 0.004 1 3
C4H4N2 1,3-Diazine rCH 1.079   1.083 0.004 3 9
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.174 0.004 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.467 0.004 2 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.415 0.004 1 2
CH2 Methylene rCH 1.085   1.089 0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.550 0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.530 0.004 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
CH3CH2CH2CH3 Butane rCC 1.531   1.536 0.005 1 2
B2H6 Diborane rBH 1.320   1.325 0.005 1 3
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.103 0.005 1 6
C4H10O Ethoxy ethane rCC 1.517   1.522 0.005 2 4
CH3CH2CHO Propanal rCH 1.105   1.110 0.005 2 8
CH3CH2CHO Propanal rCC 1.509   1.514 0.005 2 3
F2 Fluorine diatomic rFF 1.412   1.417 0.005 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.698 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.097 0.006 3 9
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 3
CH2NH Methanimine rCH 1.103   1.109 0.006 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.550 0.006 3 4
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.106 0.006 3 6
HS+ sulfur monohydride cation rSH 1.374   1.381 0.006 1 2
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.098 0.006 2 7
C3H3NO Oxazole rCO 1.370 ±0.002 1.376 0.006 1 5
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.520 0.006 1 4
C10H8 Azulene rC:C 1.405 ±0.001 1.411 0.007 2 9
C10H8 Azulene rC:C 1.398   1.405 0.007 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.504 0.007 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.097 0.007 1 4
C4H8O2 Ethyl acetate rCC 1.508   1.515 0.007 1 2
C4H6O Cyclobutanone rCC 1.556   1.563 0.007 3 5
CH3COCH2CH3 2-Butanone rCH 1.095   1.102 0.007 4 9
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 7
NH4+ ammonium cation rHN 1.029 ±0.000 1.036 0.007 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.102 0.007 5 8
MgO magnesium oxide rMgO 1.749   1.756 0.007 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
C6H12 Cyclohexane rCH 1.101   1.109 0.007 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.536 0.008 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.090 0.008 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.091 0.008 5 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.300 0.008 1 2
CH2CO Ketene rCH 1.083   1.091 0.008 1 4
CH3ONO Methyl nitrite rCH 1.090   1.098 0.008 1 3
C3H4N2 1H-Pyrazole rCH 1.080   1.088 0.008 3 4
H2CSe Selenoformaldehyde rHC 1.090   1.099 0.008 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.105 0.008 5 6
CH3COCH2CH3 2-Butanone rCH 1.091   1.099 0.008 1 6
CH3COCH2CH3 2-Butanone rCH 1.093   1.101 0.008 4 10
CH3COCH2CH3 2-Butanone rCH 1.096   1.104 0.008 1 7
CH3NO nitrosomethane rCH 1.094   1.102 0.008 1 4
C6H5OH phenol rCO 1.364   1.372 0.008 1 7
C6H5OH phenol rC:C 1.398   1.407 0.009 1 2
CH3CCH propyne rCH 1.096   1.105 0.009 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.027 0.009 2 6
D2 Deuterium diatomic rDD 0.742   0.750 0.009 1 2
H2 Hydrogen diatomic rHH 0.741   0.750 0.009 1 2
HD Deuterium hydride rDH 0.741   0.750 0.009 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.366 0.009 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.102 0.009 4 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.425 0.009 1 5
CH3OCHO methyl formate rCH 1.101   1.110 0.009 3 8
FO Oxygen monofluoride rFO 1.354   1.364 0.010 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.104 0.010 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.092 0.010 2 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
CH3CHS Thioacetaldehyde rCH 1.090   1.100 0.010 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.108 0.010 2 6
CH3OCHO methyl formate rCO 1.437   1.447 0.010 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.520 0.010 2 3
CH3COCl Acetyl Chloride rC=O 1.187   1.197 0.010 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.490 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.103 0.011 4 11
C4H8 cyclobutane rCH 1.093   1.104 0.011 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.263 0.011 1 2
C3H8 Propane rCH 1.096   1.107 0.011 1 4
CrH Chromium hydride rHCr 1.655 ±0.001 1.666 0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.126 0.011 3 10
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.220 0.011 1 6
C4H10O Ethoxy ethane rCO 1.411   1.422 0.011 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.106 0.011 2 6
C4H10O Ethoxy ethane rCH 1.092   1.103 0.011 4 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.103 0.011 1 3
C3H4O Methylketene rCH 1.083   1.094 0.011 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.101 0.011 1 4
C2H2 Acetylene rCH 1.063   1.074 0.011 1 3
C4H6 Cyclobutene rCH 1.094   1.105 0.011 3 7
C3H6 Cyclopropane rCH 1.083   1.094 0.011 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.102 0.011 2 5
CH2O2 Dioxirane rCO 1.388 ±0.004 1.399 0.012 1 4
CH3CHO Acetaldehyde rCH 1.114   1.126 0.012 1 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.748 0.012 1 2
LiOH lithium hydroxide rLiO 1.582   1.593 0.012 1 2
C3H6 Cyclopropane rCC 1.501   1.513 0.012 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.985 0.012 1 2
CH3OCHO methyl formate rCH 1.086   1.098 0.012 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.097 0.012 1 2
C6H5OH phenol rCH 1.082   1.094 0.012 4 11
C4H8 cyclobutane rCH 1.091   1.103 0.012 1 6
C10H8 Azulene rCH 1.084   1.096 0.012 4 14
C2H5F fluoroethane rCH 1.095 ±0.007 1.107 0.012 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.100 0.012 5 6
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.114 0.012 1 6
C10H8 Azulene rCH 1.080   1.092 0.012 9 17
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.954 0.012 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.104 0.012 3 9
C6H12 Cyclohexane rCH 1.093   1.106 0.012 1 13
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
C4H6 Cyclobutene rCH 1.083   1.096 0.013 1 5
C5H5N Pyridine rC:C 1.390   1.403 0.013 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.104 0.013 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.104 0.013 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.103 0.013 1 2
CH3NO nitrosomethane rCH 1.092   1.105 0.013 1 5
NaH sodium hydride rNaH 1.887 ±0.000 1.900 0.013 1 2
C2H5N Aziridine rCH 1.083   1.096 0.013 3 5
C2H2 Acetylene rC#C 1.203   1.216 0.013 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.105 0.013 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.103 0.013 9 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.112 0.013 2 6
C5H10 2-Pentene, (Z)- rCC 1.490   1.503 0.013 8 14
CH2NN diazomethane rCH 1.075   1.088 0.013 1 4
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.112 0.013 1 6
CN Cyano radical rC#N 1.172   1.185 0.013 1 2
C2H5N Aziridine rCH 1.084   1.097 0.013 3 6
C2H5F fluoroethane rCC 1.505 ±0.007 1.518 0.013 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.185 0.014 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.530 0.014 10 13
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.087 0.014 5 8
C6H5OH phenol rCH 1.084   1.098 0.014 2 9
C3H7SH 1-Propanethiol rCH 1.092   1.106 0.014 5 7
CH3CCH propyne rCH 1.060   1.074 0.014 3 4
C3H7SH 1-Propanethiol rCH 1.090   1.104 0.014 8 10
C3H3NO Oxazole rCH 1.075 ±0.001 1.089 0.014 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.096 0.014 1 4
C2H3Cl Ethene, chloro- rCH 1.079   1.093 0.014 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.103 0.014 4 10
C4H10O Ethoxy ethane rCH 1.100   1.114 0.014 2 6
CH3CHO Acetaldehyde rCH 1.086   1.100 0.014 2 5
NO3 Nitrogen trioxide rNO 1.238   1.252 0.014 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.238 0.014 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.089 0.014 4 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.103 0.014 9 10
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.014 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.114 0.014 3 8
CH3COCH2CH3 2-Butanone rCH 1.093   1.107 0.014 3 12
C4H10O Propane, 2-methoxy- rCH 1.095   1.109 0.014 1 2
N3 azide radical rNN 1.181   1.196 0.014 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.014 1 3
CH3CH2Cl Ethyl chloride rCH 1.086   1.101 0.015 2 7
CH3CH2Cl Ethyl chloride rCH 1.090   1.105 0.015 1 3
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.422 0.015 2 3
NF nitrogen fluoride rNF 1.317   1.332 0.015 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.134 0.015 1 3
BN boron nitride rB=N 1.325   1.340 0.015 1 2
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
H2CS Thioformaldehyde rC=S 1.611   1.626 0.015 1 2
C3H4 cyclopropene rCH 1.088   1.103 0.015 1 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.342 0.015 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.095 0.015 2 6
CCl2O Phosgene rC=O 1.177   1.192 0.015 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.727 0.015 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.103 0.015 4 6
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.345 0.016 1 2
CHONH2 formamide rNH 1.001   1.017 0.016 3 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.102 0.016 1 5
C10H8 naphthalene rC:C 1.410   1.426 0.016 2 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.112 0.016 1 5
CH3ONO Methyl nitrite rN=O 1.182   1.198 0.016 6 7
C3H4 cyclopropene rCH 1.072   1.088 0.016 2 4
C10H8 Azulene rCH 1.083   1.099 0.016 5 15
C10H8 Azulene rCH 1.081   1.098 0.016 1 11
SiC silicon monocarbide rCSi 1.722   1.738 0.016 1 2
ClCN chlorocyanogen rCCl 1.629   1.645 0.016 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.105 0.016 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.103 0.016 1 2
BeO beryllium oxide rBe=O 1.331   1.347 0.017 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.369 0.017 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.570 0.017 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.095 0.017 3 8
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.102 0.017 2 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.354 0.017 3 5
C4H6 Methylenecyclopropane rCC 1.457   1.474 0.017 2 5
ClCN chlorocyanogen rC#N 1.161   1.177 0.017 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.109 0.017 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.159 0.017 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.171 0.017 1 2
BO boron monoxide rB=O 1.205   1.221 0.017 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.439 0.017 5 14
AlN Aluminum nitride rN#Al 1.786   1.803 0.017 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
BeF Beryllium monofluoride rBeF 1.361   1.378 0.017 1 2
CHONH2 formamide rNH 1.001   1.019 0.018 3 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.368 0.018 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.220 0.018 2 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.198 0.018 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.694 0.018 1 2
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.074 0.018 6 7
C3H4O Methylketene rCH 1.083   1.101 0.018 3 6
HCl+ hydrogen chloride cation rHCl 1.315   1.333 0.018 1 2
C4H6O Cyclobutanone rCC 1.527   1.545 0.018 2 3
OCSe Carbonyl selenide rC=O 1.159   1.177 0.018 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.498 0.018 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.222 0.019 2 4
CH2NN diazomethane rN=N 1.139   1.158 0.019 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.134 0.019 1 2
H2O Water rOH 0.958 ±0.000 0.977 0.019 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.117 0.019 3 5
N2 Nitrogen diatomic rN#N 1.098   1.117 0.019 1 2
BF3 Borane, trifluoro- rBF 1.307   1.326 0.019 1 2
C6H5OH phenol rCH 1.076   1.095 0.019 3 10
CH3NHCH3 Dimethylamine rCH 1.084   1.103 0.019 3 9
CN- cyanide anion rC#N 1.177 ±0.004 1.196 0.019 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.364 0.019 2 3
CH3OCHO methyl formate rCO 1.334   1.354 0.020 2 3
NO+ nitric oxide cation rN=O 1.066   1.085 0.020 1 2
C10H8 Azulene rC:C 1.484   1.504 0.020 7 8
C2H3 vinyl rCH 1.085   1.105 0.020 2 4
HO2 Hydroperoxy radical rOH 0.971   0.990 0.020 1 3
O2+ diatomic oxygen cation rOO 1.116   1.136 0.020 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.672 0.020 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.484 0.020 1 2
CH2CO Ketene rC=O 1.162   1.182 0.020 2 3
P2H4 Diphosphine rPH 1.417   1.437 0.020 1 3
F2O Difluorine monoxide rFO 1.405   1.425 0.020 1 2
SiH3Cl chlorosilane rSiH 1.475   1.495 0.020 1 3
HNCO Isocyanic acid rC=O 1.164   1.184 0.020 3 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.365 0.021 2 3
C10H8 Azulene rC:C 1.377   1.398 0.021 5 7
BeCl beryllium monochloride rBeCl 1.797   1.818 0.021 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.741 0.021 2 5
O2 Oxygen diatomic rO=O 1.208   1.228 0.021 1 2
BeS beryllium sulfide rBe=S 1.742   1.762 0.021 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.533 0.021 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.114 0.021 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 8 9
BeH beryllium monohydride rBeH 1.343   1.364 0.021 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.382 0.021 1 2
P2H4 Diphosphine rPH 1.414   1.435 0.021 1 4
NH Imidogen rNH 1.036   1.057 0.021 1 2
PN Phosphorus mononitride rP#N 1.491   1.512 0.021 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.213 0.021 2 4
CF Fluoromethylidyne rCF 1.276   1.298 0.022 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.812 0.022 1 3
OH Hydroxyl radical rOH 0.970   0.992 0.022 1 2
BS boron sulfide rBS 1.609   1.631 0.022 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.297 0.022 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.297 0.022 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.669 0.022 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.107 0.023 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.317 0.023 1 2
SiH3F monofluorosilane rSiH 1.476   1.499 0.023 1 3
NH2CONH2 Urea rNH 0.998   1.021 0.023 4 8
HOBr Hypobromous acid rOH 0.961   0.984 0.023 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.351 0.023 1 3
LiO lithium oxide rLiO 1.688   1.712 0.024 1 2
HS Mercapto radical rSH 1.341   1.365 0.024 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.791 0.024 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.941 0.024 1 2
C3H7N Cyclopropylamine rCH 1.080   1.104 0.024 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.497 0.024 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.949 0.024 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.499 0.024 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.948 0.024 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.941 0.024 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
NaLi lithium sodium rLiNa 2.889   2.914 0.025 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.297 0.025 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.621 0.025 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.846 0.025 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.550 0.025 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.960 0.026 1 2
PH phosphorus monohydride rPH 1.422   1.448 0.026 1 2
MgS magnesium sulfide rMgS 2.143   2.168 0.026 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.493 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.535 0.026 2 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.681 0.026 1 2
CH3CH2OH Ethanol rCH 1.086   1.112 0.026 2 8
P2 Phosphorus diatomic rP#P 1.893   1.920 0.026 1 2
AlC Aluminum carbide rC=Al 1.955   1.982 0.027 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.039 0.027 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.487 0.027 1 2
CH Methylidyne rCH 1.120   1.147 0.027 1 2
CS carbon monosulfide rC#S 1.535   1.562 0.027 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.763 0.027 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.042 0.027 1 2
HS- mercapto anion rSH 1.343   1.371 0.028 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.562 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.803 0.029 1 2
AlO Aluminum monoxide rAlO 1.618   1.647 0.029 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.411 0.029 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.478 0.029 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.382 0.029 5 10
SiH3Cl chlorosilane rSiCl 2.051   2.080 0.029 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.793 0.030 1 3
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
AlS Aluminum sulfide rAlS 2.029   2.059 0.030 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.196 0.030 1 2
SiH3F monofluorosilane rSiF 1.595   1.625 0.030 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.885 0.031 1 2
C4H4N2 Pyridazine rCH 1.064   1.095 0.031 1 5
OH- hydroxide anion rOH 0.964   0.995 0.031 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.445 0.031 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.119 0.031 2 5
SiH2F2 difluorosilane rSiH 1.462   1.493 0.032 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.541 0.032 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.539 0.032 1 2
CCl2O Phosgene rCCl 1.737   1.769 0.032 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.290 0.032 1 2
BH Boron monohydride rBH 1.232   1.265 0.032 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.610 0.033 1 5
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.111 0.033 1 2
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.838 0.034 5 8
Br2 Bromine diatomic rBrBr 2.281   2.315 0.034 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.538 0.034 1 2
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
H2Se Hydrogen selenide rSeH 1.460   1.494 0.034 1 2
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
MgOH magnesium hydroxide rOH 0.940   0.974 0.034 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.754 0.034 1 2
SiH Silylidyne rSiH 1.520   1.554 0.034 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.765 0.035 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.130 0.035 1 2
HNO3 Nitric acid rNO 1.406   1.441 0.035 1 2
SiF silicon monofluoride rSiF 1.604   1.639 0.035 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.647 0.035 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.550 0.035 1 3
C5H8O Cyclopentanone rCC 1.504   1.539 0.035 2 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.497 0.035 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.478 0.035 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.964 0.035 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.068 0.035 1 4
GeF Germanium monofluoride rFGe 1.745   1.781 0.036 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.732 0.036 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.193 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.592 0.038 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.535 0.038 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.059 0.039 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.460 0.039 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.798 0.039 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.630 0.039 1 2
GeO Germanium monoxide rOGe 1.625   1.664 0.039 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.737 0.040 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.464 0.040 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.679 0.040 1 2
MgH magnesium monohydride rMgH 1.730   1.770 0.040 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.040 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.647 0.040 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.687 0.041 1 2
PO Phosphorus monoxide rP=O 1.476   1.517 0.041 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.818 0.041 1 4
SF Monosulfur monofluoride rSF 1.599   1.641 0.041 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.508 0.041 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.552 0.042 1 2
CH3ONO Methyl nitrite rNO 1.398   1.440 0.042 2 6
C5H10 2-Pentene, (Z)- rCH 1.058   1.100 0.042 12 13
BrO Bromine monoxide rOBr 1.718   1.760 0.042 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.637 0.042 1 2
HOBr Hypobromous acid rBrO 1.834   1.877 0.043 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.716 0.043 1 2
GeH germylidene rGeH 1.588   1.631 0.043 1 2
AlH aluminum monohydride rAlH 1.648   1.691 0.043 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.105 0.043 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.043 1 2
PF2 Phosphorus difluoride rPF 1.579   1.623 0.044 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.842 0.044 1 4
CCl carbon monochloride rCCl 1.649   1.694 0.044 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.807 0.045 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.181 0.045 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.175 0.045 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.112 0.045 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.674 0.046 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.856 0.046 1 3
SCl sulfur monochloride rSCl 1.975   2.022 0.046 1 2
S2 Sulfur diatomic rS=S 1.889   1.936 0.046 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.210 0.047 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.644 0.048 1 3
SSO Disulfur monoxide rS=O 1.456   1.505 0.049 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.762 0.049 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.292 0.049 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.462 0.050 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.585 0.051 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.176 0.052 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.483 0.052 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.718 0.052 1 2
SO Sulfur monoxide rS=O 1.481   1.534 0.052 1 2
CCl2 dichloromethylene rCCl 1.711   1.764 0.053 1 2
SSO Disulfur monoxide rS=S 1.884   1.937 0.053 2 3
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.066 0.053 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.041 0.054 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.946 0.055 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.075 0.055 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.458 0.056 1 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.116 0.057 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.806 0.059 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.726 0.059 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.647 0.062 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.614 0.069 1 4
ClFO3 Perchloryl fluoride rCl=O 1.400   1.469 0.069 2 3
BrF3 Bromine trifluoride rFBr 1.721   1.791 0.070 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.519 0.071 5 6
MgOH magnesium hydroxide rMgO 1.767   1.840 0.073 1 2
Li2 Lithium diatomic rLiLi 2.673   2.751 0.078 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.618 0.079 1 5
CFCl chlorofluoromethylene rCCl 1.714   1.802 0.088 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.703 0.100 1 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.696 0.102 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.705 0.107 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.134 0.132 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.435 0.134 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.268 0.188 1 2
CaO Calcium monoxide rOCa 1.822   2.043 0.221 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.297 0.257 1 3
C4H10O Methyl propyl ether rCH 1.099   1.414 0.315 1 2
518 molecules.