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Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.058 -0.162 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.678 -0.067 1 2
LiO lithium oxide rLiO 1.688   1.625 -0.063 1 2
CuH Copper monohydride rHCu 1.463   1.401 -0.062 1 2
PO Phosphorus monoxide rP=O 1.476   1.422 -0.054 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.091 -0.039 2 7
C5H10 2-Pentene, (E)- rCC 1.576   1.546 -0.030 11 15
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
CN Cyano radical rC#N 1.172   1.147 -0.025 1 2
MgO magnesium oxide rMgO 1.749   1.727 -0.022 1 2
C2H Ethynyl radical rC#C 1.217   1.195 -0.022 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.132 -0.021 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.225 -0.021 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.454 -0.018 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.543 -0.017 3 5
C7H16 heptane rCH 1.121 ±0.007 1.104 -0.017 1 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.095 -0.016 3 4
C2H2O2 Ethanedial rCC 1.526   1.510 -0.016 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.100 -0.015 2 6
BH+ boron monohydride cation rHB 1.215   1.199 -0.015 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.103 -0.014 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.532 -0.014 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.097 -0.012 2 8
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.080 -0.010 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.526 -0.010 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.096 -0.009 2 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.095 -0.009 1 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.552 -0.009 1 5
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
CH3OCHO methyl formate rCH 1.101   1.093 -0.008 3 8
C4H5NO 3-Methylisoxazole rCC 1.514   1.506 -0.007 1 8
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.499 -0.007 1 5
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
CH3ONO Methyl nitrite rCH 1.102   1.096 -0.006 1 4
CH2CHCl Ethene, chloro- rCH 1.090   1.084 -0.006 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
LiOH lithium hydroxide rOH 0.969   0.964 -0.005 1 3
D2 Deuterium diatomic rDD 0.742   0.738 -0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.004 1 2
C8H8 cubane rCH 1.097   1.094 -0.003 1 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.003 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
C4H10O Methyl propyl ether rCH 1.107   1.105 -0.002 10 11
C3H8O2 1,3-Propanediol rOH 0.980   0.978 -0.002 6 8
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 3
CH3CH2OH Ethanol rCH 1.098   1.097 -0.001 1 6
CH3NO3 Methyl nitrate rCH 1.095   1.094 -0.001 5 8
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
C3H4N2 1H-Pyrazole rCH 1.083   1.082 -0.001 5 6
C3H6O Propylene oxide rCC 1.513   1.512 -0.001 2 6
CH3COCl Acetyl Chloride rCC 1.506   1.506 -0.000 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
NH+ imidogen cation rHN 1.070 ±0.001 1.070 0.000 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.097 0.000 5 6
CH3ONO Methyl nitrite rCH 1.090   1.090 0.000 1 3
C6H8 1,3-Cyclohexadiene rCH 1.100   1.100 0.000 5 11
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.378 0.001 5 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.088 0.001 11 12
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.552 0.001 9 12
CH3NC methyl isocyanide rCH 1.094   1.095 0.001 1 4
C3H4N2 1H-Pyrazole rCH 1.082   1.083 0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.101 0.001 3 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.369 0.001 1 2
C4H4N2 Succinonitrile rCC 1.561   1.562 0.001 1 2
C9H8 Indene rCC 1.415 ±0.170 1.416 0.001 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.091 0.001 1 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 7
CH2CO Ketene rCH 1.083   1.084 0.002 1 4
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.089 0.002 1 7
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.475 0.002 1 3
C2H5N Aziridine rCH 1.083   1.085 0.002 3 5
C3H4N2 1H-Imidazole rCH 1.079   1.081 0.002 7 8
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.091 0.003 2 3
C4H10O Methyl propyl ether rCH 1.099   1.102 0.003 1 2
CH3CCH propyne rCH 1.096   1.099 0.003 1 5
C3H4N2 1H-Pyrazole rCH 1.080   1.083 0.003 3 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
C3H4 cyclopropene rCH 1.088   1.091 0.003 1 6
C6H12 Cyclohexane rCH 1.101   1.104 0.003 1 7
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
C5H9N Pentanenitrile rCC 1.478   1.481 0.003 4 6
C4H10O Methyl propyl ether rCH 1.093   1.096 0.003 5 6
C3H4N2 1H-Imidazole rCH 1.078   1.081 0.003 5 6
C3H4N2 1H-Imidazole rCH 1.079   1.082 0.003 3 4
CH3COCH2CH3 2-Butanone rCH 1.095   1.099 0.004 4 9
CH3CHS Thioacetaldehyde rCH 1.098   1.102 0.004 2 6
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.086 0.004 2 8
CH3COCH2CH3 2-Butanone rCH 1.096   1.100 0.004 1 7
CH3COCH2CH3 2-Butanone rCH 1.093   1.097 0.004 4 10
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.092 0.004 5 6
C4H6 Cyclobutene rCH 1.094   1.098 0.004 3 7
C4H10O Propane, 2-methoxy- rCH 1.095   1.099 0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.539 0.005 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.096 0.005 1 6
C4H6 Cyclobutene rCH 1.083   1.088 0.005 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.095 0.005 9 11
HSe Selenium monohydride rHSe 1.475 ±0.010 1.480 0.005 1 2
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.518 0.005 9 10
CH2NN diazomethane rHC 1.075   1.080 0.005 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
C4H8 cyclobutane rCH 1.093   1.099 0.006 1 5
C3H8 Propane rCH 1.096   1.102 0.006 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.095 0.006 9 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.098 0.006 1 3
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 8
C4H10O Methyl propyl ether rCH 1.094   1.100 0.006 13 14
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.096 0.006 2 5
C3H7SH 1-Propanethiol rCH 1.090   1.096 0.006 8 10
C2H5F fluoroethane rCH 1.090 ±0.007 1.096 0.006 2 7
MgOH magnesium hydroxide rMgO 1.767   1.773 0.006 1 2
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
C4H10O Ethoxy ethane rCH 1.090   1.097 0.007 4 12
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.091 0.007 2 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.551 0.007 3 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.478 0.007 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.452 0.007 7 8
C4H10O Ethoxy ethane rCH 1.092   1.099 0.007 4 10
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.099 0.008 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.100 0.008 1 2
C4H10O Methyl propyl ether rCH 1.091   1.099 0.008 5 8
C6H6 Fulvene rCH 1.080 ±0.005 1.088 0.008 5 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.100 0.008 3 9
BN boron nitride rB=N 1.325   1.333 0.008 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.087 0.008 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.008 4 5
C6H5OH phenol rCH 1.082   1.090 0.008 4 11
C6H12 Cyclohexane rCH 1.093   1.102 0.008 1 13
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.483 0.008 3 4
C3H7SH 1-Propanethiol rCC 1.529   1.537 0.008 7 10
C3H7SH 1-Propanethiol rCH 1.092   1.100 0.008 5 7
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.089 0.009 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.458 0.009 1 2
C6H5OH phenol rCH 1.084   1.093 0.009 2 9
CH2CHF Ethene, fluoro- rCH 1.077   1.086 0.009 2 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.523 0.009 3 9
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.517 0.009 2 6
C4H4N2 1,3-Diazine rCH 1.079   1.089 0.010 3 9
CH3CHO Acetaldehyde rCH 1.086   1.096 0.010 2 5
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.100 0.010 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.088 0.010 3 9
CH3COCH2CH3 2-Butanone rCC 1.531   1.541 0.010 3 4
C5H8 Cyclopentene rCC 1.518   1.528 0.010 2 4
LiOH lithium hydroxide rLiO 1.582   1.592 0.010 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.481 0.011 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.104 0.011 3 12
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.523 0.011 2 5
CH3CH2OH Ethanol rCH 1.088   1.099 0.011 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.491 0.011 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.109 0.011 3 5
C4H10O Ethoxy ethane rCC 1.517   1.528 0.011 2 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.356 0.011 2 3
ScH Scandium monohydride rHSc 1.775 ±0.000 1.787 0.011 1 2
C5H5N Pyridine rC:C 1.400   1.412 0.012 2 5
NH2CONH2 Urea rNH 0.998   1.009 0.012 4 8
C6H6 Fulvene rC=C 1.349 ±0.002 1.360 0.012 1 2
C6H5OH phenol rC:C 1.398   1.410 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.099 0.012 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.530 0.012 3 7
H2Se Hydrogen selenide rHSe 1.460   1.472 0.012 1 2
C7H16 heptane rCC 1.534   1.547 0.013 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.527 0.013 1 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.543 0.013 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.097 0.013 3 9
SiN Silicon nitride rSiN 1.575   1.588 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.524 0.014 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.940 0.014 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.446 0.014 8 10
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.328 0.014 1 2
C4H10O Methyl propyl ether rCC 1.530   1.544 0.014 5 13
C6H5OCH3 Anisole rCO 1.399   1.413 0.014 1 7
C6H5OH phenol rCH 1.076   1.091 0.015 3 10
NH Imidogen rNH 1.036   1.051 0.015 1 2
C4H4N2 Succinonitrile rCC 1.465   1.480 0.015 1 3
C3H7N Cyclopropylamine rCH 1.080   1.095 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
C4H10O Methyl propyl ether rCH 1.086   1.102 0.016 1 4
C4H10O Methyl propyl ether rCC 1.516   1.532 0.016 10 13
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.095 0.016 1 9
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
CH3CH2CH2CH3 Butane rCC 1.531   1.547 0.016 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.342 0.016 1 2
CH Methylidyne rCH 1.120   1.137 0.017 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.483 0.017 2 3
SH+ sulfur monohydride cation rHS 1.374   1.391 0.017 1 2
H2O Water rOH 0.958 ±0.000 0.975 0.017 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.487 0.017 1 5
CH3COCH2CH3 2-Butanone rCC 1.512   1.530 0.018 2 3
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.494 0.018 5 6
BH Boron monohydride rBH 1.232   1.251 0.018 1 2
HO2 Hydroperoxy radical rOH 0.971   0.989 0.019 1 3
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
MgOH magnesium hydroxide rOH 0.940   0.959 0.019 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.543 0.019 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.374 0.019 3 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.524 0.019 1 2
BeH beryllium monohydride rBeH 1.343   1.363 0.020 1 2
HClO4 perchloric acid rHO 0.980   1.000 0.020 3 6
C5H5N Pyridine rC:C 1.390   1.410 0.020 3 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.484 0.021 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.021 1 2
DO Hydroxyl-d rDO 0.970   0.991 0.021 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.585 0.021 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.730 0.021 1 3
OH Hydroxyl radical rOH 0.970   0.991 0.022 1 2
SiH3Cl chlorosilane rSiH 1.475   1.497 0.022 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.538 0.022 10 13
C6H6 Fulvene rCC 1.470 ±0.004 1.492 0.022 1 3
C4H4N2 1,3-Diazine rC:N 1.350   1.372 0.022 3 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.247 0.022 1 2
C4H6O Cyclobutanone rCC 1.556   1.579 0.023 3 5
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.449 0.023 1 2
SiH3F monofluorosilane rSiH 1.476   1.499 0.023 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.360 0.023 3 5
PH+ phosphorus monohydride cation rHP 1.435   1.458 0.023 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.111 0.023 2 5
GeH germylidene rHGe 1.588   1.611 0.023 1 2
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
C4H6O Cyclobutanone rCC 1.527   1.551 0.024 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.361 0.024 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.488 0.024 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.505 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.518 0.025 2 3
C3H4N2 1H-Imidazole rCN 1.377   1.402 0.025 3 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.553 0.025 1 3
CH2NN diazomethane rN=N 1.139   1.164 0.025 2 3
C4H6 Cyclobutene rCC 1.517   1.542 0.025 1 3
C4H4N2 Pyridazine rCH 1.064   1.089 0.025 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.591 0.026 3 4
C3H6 Cyclopropane rCC 1.501   1.527 0.026 1 2
C3H4O Cyclopropanone rCC 1.575   1.601 0.026 3 4
N3 azide radical rNN 1.181   1.207 0.026 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.356 0.027 1 7
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.720 0.027 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.392 0.028 8 9
C5H10 2-Pentene, (Z)- rCC 1.490   1.518 0.028 8 14
C5H8 Spiropentane rCC 1.470   1.498 0.028 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.579 0.028 3 6
B2 Boron diatomic rBB 1.590   1.619 0.029 1 2
HOBr Hypobromous acid rOH 0.961   0.991 0.030 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.947 0.030 1 2
C2H2 Acetylene rC#C 1.203   1.232 0.030 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.947 0.030 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.755 0.031 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.045 0.031 1 2
P2H4 H2PPH2 rPH 1.414   1.445 0.031 1 4
BO boron monoxide rB=O 1.205   1.236 0.031 1 2
P2H4 H2PPH2 rPH 1.417   1.449 0.032 1 3
C4H6 Methylenecyclopropane rCC 1.457   1.489 0.032 2 5
C3H4N2 1H-Imidazole rCN 1.382   1.415 0.032 1 5
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.963 0.033 2 3
CH3COCl Acetyl Chloride rC=O 1.187   1.221 0.034 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.543 0.034 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.350 0.035 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.328 0.036 1 2
CCl2O Phosgene rC=O 1.177   1.214 0.037 1 2
CH2NN diazomethane rC=N 1.300   1.337 0.037 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.088 0.037 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.095 0.037 12 13
C5H10 2-Pentene, (E)- rCC 1.484   1.522 0.038 4 11
C2 Carbon diatomic rC=C 1.243   1.280 0.038 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.307 0.039 1 2
C6H5OCH3 Anisole rCO 1.433   1.472 0.039 7 8
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.813 0.039 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.206 0.040 2 3
MgF Magnesium monofluoride rMgF 1.750   1.790 0.040 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.642 0.041 1 2
MgH magnesium monohydride rMgH 1.730   1.771 0.041 1 2
SH Mercapto radical rSH 1.341   1.382 0.041 1 2
PH phosphorus monohydride rPH 1.422   1.463 0.041 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.369 0.041 2 6
DS Mercapto-d rSD 1.341   1.382 0.041 1 2
OH- hydroxide anion rOH 0.964   1.006 0.042 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.694 0.042 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.259 0.042 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.539 0.042 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.929 0.043 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.317 0.043 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.317 0.043 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.547 0.043 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.264 0.045 1 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.477 0.045 4 6
OCSe Carbonyl selenide rC=O 1.159   1.204 0.045 1 2
ClCN chlorocyanogen rC#N 1.161   1.206 0.045 2 3
CH2CO Ketene rC=O 1.162   1.207 0.045 2 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.548 0.046 1 2
HO2 Hydroperoxy radical rOO 1.331   1.378 0.048 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.225 0.048 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.177 0.049 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.397 0.049 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.546 0.049 1 2
SiH Silylidyne rSiH 1.520   1.570 0.050 1 2
CH3OCHO methyl formate rCO 1.334   1.385 0.051 2 3
HNCO Isocyanic acid rC=O 1.164   1.215 0.051 3 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.243 0.051 2 4
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.401 0.051 1 4
C5H12O Butane, 1-methoxy- rCO 1.415   1.467 0.052 3 4
C6H5OH phenol rCO 1.364   1.416 0.052 1 7
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.729 0.053 1 2
C4H10O Methyl propyl ether rCO 1.413   1.467 0.054 1 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.561 0.054 1 2
CH3ONO Methyl nitrite rCO 1.437   1.491 0.054 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.996 0.054 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.466 0.055 1 2
CP Carbon monophosphide rC#P 1.562   1.617 0.055 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.425 0.055 1 2
CH3OCHO methyl formate rCO 1.437   1.493 0.056 1 2
C3H3NO Oxazole rCO 1.357   1.413 0.056 1 5
BF3 Borane, trifluoro- rBF 1.307   1.363 0.056 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.651 0.056 1 2
N2 Nitrogen diatomic rN#N 1.098   1.154 0.057 1 2
BS boron sulfide rBS 1.609   1.666 0.057 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.933 0.058 1 2
AlH aluminum monohydride rAlH 1.648   1.706 0.058 1 2
BeS beryllium sulfide rBe=S 1.742   1.800 0.059 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.230 0.060 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.476 0.060 1 5
CFCl3 Trichloromonofluoromethane rCF 1.345   1.406 0.061 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.377 0.061 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.366 0.061 2 4
C4H10O Ethoxy ethane rCO 1.411   1.472 0.061 1 2
BeF Beryllium monofluoride rBeF 1.361   1.422 0.061 1 2
AlS Aluminum sulfide rAlS 2.029   2.091 0.062 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.264 0.062 2 4
C4H10O Methyl propyl ether rCO 1.408   1.472 0.064 9 10
CHBr3 bromoform rCBr 1.924 ±0.005 1.988 0.064 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.247 0.065 6 7
C4H10O Propane, 2-methoxy- rCO 1.422   1.487 0.065 5 14
NO- nitric oxide anion rN=O 1.258 ±0.010 1.324 0.066 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.991 0.066 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.464 0.066 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.803 0.067 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.450 0.068 1 4
BeO beryllium oxide rBe=O 1.331   1.399 0.069 1 2
H2CS Thioformaldehyde rC=S 1.611   1.680 0.069 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.815 0.070 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.152 0.071 1 2
BeCl beryllium chloride rBeCl 1.797   1.868 0.071 1 2
NO+ nitric oxide cation rN=O 1.066   1.138 0.072 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.339 0.072 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.602 0.072 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.713 0.073 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.008 0.074 1 2
NF nitrogen fluoride rNF 1.317   1.393 0.076 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.730 0.076 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.430 0.077 5 10
N2O3 Dinitrogen trioxide rN=O 1.142   1.220 0.078 1 3
MgS magnesium sulfide rMgS 2.143   2.222 0.080 1 2
CS carbon monosulfide rC#S 1.535   1.615 0.081 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.471 0.084 1 4
CF Fluoromethylidyne rCF 1.276   1.360 0.084 1 2
CH3ONO Methyl nitrite rNO 1.398   1.482 0.084 2 6
LiCl- lithium chloride anion rLiCl 2.180   2.264 0.084 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.848 0.084 1 3
AlC Aluminum carbide rC=Al 1.955   2.040 0.084 1 2
BrO Bromine monoxide rOBr 1.718   1.802 0.085 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.350 0.085 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.447 0.087 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.491 0.089 1 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.801 0.089 2 6
HNO3 Nitric acid rNO 1.406   1.496 0.090 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.895 0.091 8 9
F2 Fluorine diatomic rFF 1.412   1.503 0.091 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.817 0.097 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.902 0.098 5 8
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.696 0.100 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.655 0.101 1 2
ClCN chlorocyanogen rCCl 1.629   1.730 0.101 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.848 0.101 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.880 0.103 1 4
KF Potassium Fluoride rKF 2.171 ±0.000 2.276 0.105 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.895 0.105 1 3
NaLi lithium sodium rLiNa 2.889   2.995 0.106 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.868 0.106 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.184 0.107 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.826 0.107 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.716 0.109 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.130 0.109 1 2
CCl2O Phosgene rCCl 1.737   1.849 0.112 2 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.704 0.114 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.873 0.114 1 2
SiH3F monofluorosilane rSiF 1.595   1.710 0.115 1 2
SiF silicon monofluoride rSiF 1.604   1.720 0.116 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.540 0.116 1 2
F2O Difluorine monoxide rFO 1.405   1.521 0.116 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.928 0.118 1 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.561 0.118 1 2
AlN Aluminum nitride rN#Al 1.786   1.905 0.119 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.696 0.119 1 5
HOBr Hypobromous acid rBrO 1.834   1.953 0.119 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.630 0.120 1 2
MgCl magnesium monochloride rMgCl 2.199   2.319 0.120 1 2
As2 Arsenic diatomic rAs#As 2.103   2.223 0.120 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.737 0.125 1 3
AlO Aluminum monoxide rAlO 1.618   1.744 0.126 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.103 0.127 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.905 0.131 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.599 0.132 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.062 0.133 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.649 0.134 4 5
SF Monosulfur monofluoride rSF 1.599   1.734 0.135 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.378 0.135 1 2
O2 Oxygen diatomic rO=O 1.208   1.343 0.135 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.549 0.137 1 2
Li2 Lithium diatomic rLiLi 2.673   2.811 0.138 1 2
PF phosphorus monofluoride rFP 1.593   1.732 0.140 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.786 0.140 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.862 0.141 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.677 0.143 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.944 0.146 1 4
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.312 0.149 1 2
CCl2 dichloromethylene rCCl 1.711   1.860 0.149 1 2
SO Sulfur monoxide rS=O 1.481   1.631 0.150 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.117 0.150 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.763 0.152 1 2
Si2 Silicon diatomic rSiSi 2.246   2.399 0.153 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.654 0.154 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.785 0.157 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.979 0.159 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.179 0.159 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.194 0.161 1 4
HOCl hypochlorous acid rClO 1.691   1.855 0.164 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.215 0.164 1 2
CCl carbon monochloride rCCl 1.649   1.814 0.165 1 2
PN Phosphorus mononitride rP#N 1.491   1.656 0.165 1 2
FO Oxygen monofluoride rFO 1.354   1.524 0.170 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.339 0.173 1 2
PO- phosphorus monoxide anion rOP 1.540   1.715 0.175 1 2
PS phosphorus sulfide rP=S 1.900   2.075 0.175 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.306 0.175 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.182 0.180 1 2
P2 Phosphorus diatomic rP#P 1.893   2.077 0.183 1 2
SCl sulfur monochloride rSCl 1.975   2.161 0.186 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.225 0.188 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.881 0.192 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.737 0.192 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.634 0.194 1 2
As4 Arsenic tetramer rAsAs 2.435   2.629 0.194 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.862 0.195 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.257 0.196 1 2
SSO Disulfur monoxide rS=O 1.456   1.656 0.200 1 2
Br2 Bromine diatomic rBrBr 2.281   2.481 0.200 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.632 0.201 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.795 0.210 1 3
PCl phosphorus chloride rPCl 2.018   2.230 0.212 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.354 0.218 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.633 0.219 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.241 0.221 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.624 0.224 2 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.353 0.229 1 5
SSO Disulfur monoxide rS=S 1.884   2.115 0.230 2 3
P2+ phosphorus dimer cation rPP 1.986   2.217 0.231 1 2
S2 Sulfur diatomic rS=S 1.889   2.126 0.237 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.229 0.241 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.647 0.243 1 4
CaCl calcium monochloride rClCa 2.437   2.712 0.275 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.209 0.318 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.976 0.335 1 3
C3H3NO Oxazole rCH 1.075   1.429 0.354 3 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.179 0.354 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.467 0.380 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.427 0.387 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   2.054 0.456 1 2
494 molecules.