National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B3LYP/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C6H6 Fulvene rCH 1.130 ±0.030 1.095 -0.035 2 7
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.942 -0.025 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.554 -0.022 11 15
C2H2O2 Ethanedial rCH 1.132   1.111 -0.021 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.096 -0.016 1 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.760 -0.015 1 2
C7H16 heptane rCH 1.121 ±0.007 1.108 -0.013 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.105 -0.010 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.108 -0.009 1 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.096 -0.008 1 7
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.104 -0.007 3 4
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.466 -0.006 6 8
N(CH3)3 Trimethylamine rCH 1.109   1.103 -0.006 2 8
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
CH3COCl Acetyl Chloride rCH 1.105   1.100 -0.005 2 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.244 -0.002 1 2
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
CH3ONO Methyl nitrite rCH 1.102   1.101 -0.001 1 4
CH3CH2CHO Propanal rCH 1.103   1.102 -0.001 1 6
CH2CHCl Ethene, chloro- rCH 1.090   1.090 0.000 1 4
CH3OCHO methyl formate rCH 1.101   1.102 0.001 3 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.561 0.001 3 5
LiOH lithium hydroxide rOH 0.969   0.970 0.001 1 3
C5H10 2-Pentene, (Z)- rCC 1.561   1.562 0.001 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
D2 Deuterium diatomic rDD 0.742   0.743 0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.983 0.003 6 8
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
CH3CHO Acetaldehyde rCH 1.114   1.117 0.003 1 4
C3H4N2 1H-Pyrazole rCH 1.083   1.087 0.004 5 6
C4H4N2 1,3-Diazine rCH 1.087   1.091 0.004 1 7
C3H4N2 1H-Pyrazole rCH 1.082   1.086 0.004 1 2
C4H10O Methyl propyl ether rCH 1.107   1.111 0.004 10 11
CH2NH Methanimine rCH 1.103   1.107 0.004 1 3
CH3CH2CHO Propanal rCH 1.105   1.109 0.004 2 8
CH3NO3 Methyl nitrate rCH 1.095   1.099 0.004 5 8
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.091 0.004 11 12
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.535 0.004 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.095 0.005 1 7
C3H4N2 1H-Pyrazole rCH 1.080   1.085 0.005 3 4
C4H5NO 3-Methylisoxazole rCC 1.514   1.518 0.005 1 8
C6H8 1,3-Cyclohexadiene rCH 1.100   1.105 0.005 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.981 0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.096 0.006 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.084 0.006 3 4
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.511 0.006 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.103 0.006 5 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.542 0.006 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.107 0.007 3 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.115 0.007 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.384 0.007 5 7
CuH Copper monohydride rHCu 1.463   1.469 0.007 1 2
CH3ONO Methyl nitrite rCH 1.090   1.097 0.007 1 3
C6H12 Cyclohexane rCH 1.101   1.108 0.007 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 7
C3H4N2 1H-Imidazole rCH 1.079   1.086 0.007 7 8
C3H4N2 1H-Imidazole rCH 1.078   1.085 0.007 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.095 0.007 2 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.103 0.008 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.103 0.008 2 6
CH3CCH propyne rCH 1.096   1.104 0.008 1 5
CH3CH2CHO Propanal rCH 1.096   1.104 0.008 1 5
BH+ boron monohydride cation rHB 1.215   1.223 0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.102 0.008 1 4
C4H6 Cyclobutene rCH 1.083   1.091 0.008 1 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.009 4 5
C4H4N2 1,3-Diazine rCH 1.082   1.091 0.009 2 8
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 7
CH2CO Ketene rCH 1.083   1.091 0.009 1 4
C4H4N2 Succinonitrile rCC 1.561   1.570 0.009 1 2
C4H10O Methyl propyl ether rCH 1.093   1.102 0.009 5 6
CH3CHS Thioacetaldehyde rCH 1.090   1.099 0.009 2 5
C2H5N Aziridine rCH 1.083   1.092 0.009 3 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.093 0.009 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.481 0.010 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
CH3CCH propyne rCH 1.060   1.070 0.010 3 4
C4H6 Cyclobutene rCH 1.094   1.104 0.010 3 7
C6H8 1,4-Cyclohexadiene rCH 1.100   1.110 0.010 1 11
CH3OCHO methyl formate rCH 1.086   1.096 0.010 1 5
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
CH3NO3 Methyl nitrate rCH 1.088   1.098 0.010 5 6
C4H8 cyclobutane rCH 1.093   1.104 0.010 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.108 0.010 2 6
C6H5OH phenol rCH 1.082   1.092 0.010 4 11
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
C4H10O Methyl propyl ether rCH 1.099   1.109 0.010 1 2
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
C4H10O Methyl propyl ether rCH 1.094   1.105 0.011 13 14
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.110 0.011 2 6
C3H8 Propane rCH 1.096   1.107 0.011 1 4
C6H5OH phenol rCH 1.084   1.095 0.011 2 9
C6H5OCH3 Anisole rCO 1.399   1.410 0.011 1 7
C4H10O Ethoxy ethane rCH 1.100   1.111 0.011 2 6
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
C9H8 Indene rCC 1.415 ±0.170 1.426 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.103 0.011 1 3
CH2 Methylene rCH 1.085   1.097 0.012 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.102 0.012 9 11
C3H7SH 1-Propanethiol rCH 1.090   1.102 0.012 8 10
C2H5N Aziridine rCH 1.084   1.096 0.012 3 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.107 0.012 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.563 0.012 9 12
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.012 2 7
C3H7SH 1-Propanethiol rCH 1.092   1.104 0.012 5 7
C3H4 cyclopropene rCH 1.072   1.085 0.013 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.102 0.013 9 10
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
CH3I methyl iodide rCH 1.084 ±0.003 1.097 0.013 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
CH2CHCl Ethene, chloro- rCH 1.079   1.092 0.013 2 5
C6H12 Cyclohexane rCH 1.093   1.106 0.013 1 13
C4H10O Ethoxy ethane rCH 1.090   1.103 0.013 4 12
C5H10 2-Pentene, (Z)- rCH 1.092   1.105 0.013 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.105 0.013 3 9
C4H10O Ethoxy ethane rCH 1.092   1.106 0.014 4 10
C4H10O Methyl propyl ether rCH 1.091   1.105 0.014 5 8
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.099 0.014 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.094 0.014 2 6
C3H6O Propylene oxide rCC 1.513   1.527 0.014 2 6
C4H4N2 1,3-Diazine rCH 1.079   1.093 0.014 3 9
CH2NN diazomethane rHC 1.075   1.089 0.014 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.097 0.014 1 3
CH3CHO Acetaldehyde rCH 1.086   1.101 0.015 2 5
BH3 boron trihydride rBH 1.190   1.205 0.015 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
C5H9N Pentanenitrile rCC 1.478   1.494 0.016 4 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.107 0.016 2 6
CH2NN diazomethane rC=N 1.300   1.316 0.016 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.102 0.016 3 5
CH4 Methane rCH 1.087 ±0.001 1.103 0.016 1 2
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.384 0.016 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.462 0.017 7 8
C2H2O2 Ethanedial rCC 1.526   1.543 0.017 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.497 0.017 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.107 0.017 1 3
C6H5OH phenol rCH 1.076   1.093 0.017 3 10
C2H3 vinyl rCH 1.085   1.103 0.018 2 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.106 0.019 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.117 0.019 3 5
CH3NHCH3 Dimethylamine rCH 1.084   1.103 0.019 3 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.099 0.019 1 9
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.528 0.020 2 6
C5H8 Cyclopentene rCC 1.518   1.538 0.020 2 4
C4H4N2 1,3-Diazine rC:N 1.350   1.370 0.020 3 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.550 0.020 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.534 0.020 3 9
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.285 0.020 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.549 0.020 7 10
C3H7N Cyclopropylamine rCH 1.080   1.100 0.020 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.527 0.021 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.533 0.021 2 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.567 0.021 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.115 0.022 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.535 0.022 9 10
C7H16 heptane rCC 1.534   1.557 0.023 1 2
C5H5N Pyridine rC:C 1.400   1.423 0.023 2 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.349 0.023 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.352 0.023 1 7
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.493 0.023 1 2
C4H10O Methyl propyl ether rCH 1.086   1.109 0.023 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.456 0.024 8 10
C6H8 1,3-Cyclohexadiene rCC 1.466   1.490 0.024 2 3
HClO4 perchloric acid rHO 0.980   1.004 0.024 3 6
CH3CH2CHO Propanal rCC 1.509   1.533 0.024 2 3
C6H6 Fulvene rCC 1.476 ±0.008 1.500 0.024 5 6
B2H6 Diborane rBH 1.320   1.344 0.024 1 3
C4H10O Methyl propyl ether rCC 1.530   1.554 0.024 5 13
C4H10O Ethoxy ethane rCC 1.517   1.542 0.025 2 4
H2O Water rOH 0.958 ±0.000 0.983 0.025 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.500 0.025 3 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.562 0.026 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.250 0.026 1 2
SiH3Cl chlorosilane rSiH 1.475   1.501 0.026 1 3
C6H5OH phenol rC:C 1.398   1.424 0.026 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.557 0.026 1 2
SiH3F monofluorosilane rSiH 1.476   1.502 0.026 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.540 0.026 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.551 0.027 1 3
MgOH magnesium hydroxide rOH 0.940   0.967 0.027 1 3
BeH beryllium monohydride rBeH 1.343   1.369 0.027 1 2
CH3CH2CHO Propanal rCC 1.523   1.550 0.027 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.453 0.027 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.571 0.027 3 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.372 0.027 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.507 0.027 1 2
C4H4N2 Succinonitrile rCC 1.465   1.492 0.027 1 3
C4H4N2 Pyridazine rCH 1.064   1.091 0.027 1 5
C3H4N2 1H-Imidazole rCN 1.382   1.410 0.027 1 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.376 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.098 0.028 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.498 0.028 1 5
CuF Copper monofluoride rCuF 1.745 ±0.000 1.773 0.028 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.042 0.028 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.546 0.028 3 7
C4H10O Methyl propyl ether rCC 1.516   1.544 0.028 10 13
HO2 Hydroperoxy radical rOH 0.971   0.999 0.028 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.593 0.028 3 4
C4H6O Cyclobutanone rCC 1.556   1.585 0.029 3 5
C2H Ethynyl radical rCH 1.047   1.075 0.029 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.492 0.029 2 3
C6H6 Fulvene rCC 1.470 ±0.004 1.500 0.030 1 3
C6H5OCH3 Anisole rCO 1.433   1.463 0.030 7 8
C3H4N2 1H-Imidazole rCN 1.377   1.408 0.030 3 9
C6H6 Fulvene rC=C 1.355 ±0.004 1.385 0.030 3 5
N(CH3)3 Trimethylamine rCH 1.088   1.119 0.031 2 5
HI Hydrogen iodide rHI 1.609 ±0.000 1.640 0.031 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.495 0.031 1 2
ClCN chlorocyanogen rC#N 1.161   1.192 0.031 2 3
C4H6O Cyclobutanone rCC 1.527   1.559 0.032 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.560 0.032 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.950 0.033 1 2
NH Imidogen rNH 1.036   1.069 0.033 1 2
C3H4N2 1H-Imidazole rCN 1.364   1.397 0.033 8 9
C10H8 naphthalene rC:C 1.410   1.443 0.033 2 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.506 0.033 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.950 0.033 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.538 0.033 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.550 0.034 10 13
DO Hydroxyl-d rDO 0.970   1.004 0.034 1 2
C4H6 Cyclobutene rCC 1.517   1.551 0.034 1 3
OH Hydroxyl radical rOH 0.970   1.004 0.034 1 2
BeO beryllium oxide rBe=O 1.331   1.365 0.034 1 2
HOBr Hypobromous acid rOH 0.961   0.995 0.034 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.527 0.034 2 3
BO boron monoxide rB=O 1.205   1.239 0.035 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.546 0.035 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.350 0.036 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.223 0.036 1 3
C5H5N Pyridine rC:C 1.390   1.426 0.036 3 5
MgH+ magnesium monohydride cation rHMg 1.652   1.689 0.037 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.588 0.037 3 6
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.572 0.037 1 2
CN Cyano radical rC#N 1.172   1.209 0.037 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.374 0.037 1 2
BN boron nitride rB=N 1.325   1.362 0.037 1 2
CH Methylidyne rCH 1.120   1.157 0.037 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.375 0.038 3 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.204 0.038 2 3
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.968 0.038 2 3
CCl2O Phosgene rC=O 1.177   1.215 0.038 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.514 0.039 1 2
OCSe Carbonyl selenide rC=O 1.159   1.198 0.039 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.471 0.039 4 6
C5H10 2-Pentene, (Z)- rCC 1.490   1.529 0.039 8 14
F2 Fluorine diatomic rFF 1.412   1.451 0.039 1 2
C3H4O Cyclopropanone rCC 1.575   1.615 0.040 3 4
C2H Ethynyl radical rC#C 1.217   1.256 0.040 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.259 0.040 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.369 0.041 2 6
BH Boron monohydride rBH 1.232   1.273 0.041 1 2
OH- hydroxide anion rOH 0.964   1.005 0.041 1 2
BF3 Borane, trifluoro- rBF 1.307   1.348 0.041 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.099 0.041 12 13
CN- cyanide anion rC#N 1.177 ±0.004 1.219 0.042 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.158 0.042 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.214 0.043 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.736 0.044 1 2
MgOH magnesium hydroxide rMgO 1.767   1.811 0.044 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.753 0.044 1 3
H2Se Hydrogen selenide rHSe 1.460   1.504 0.044 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.460 0.045 3 4
CH3CH(NH2)COOH Alanine rCC 1.509   1.554 0.045 2 3
C2H2 Acetylene rC#C 1.203   1.248 0.045 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.460 0.045 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.494 0.045 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.238 0.046 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.820 0.046 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.174 0.046 1 2
C4H10O Methyl propyl ether rCO 1.413   1.459 0.046 1 9
Cu2 Copper dimer rCuCu 2.220   2.266 0.046 1 2
CH2CO Ketene rC=O 1.162   1.209 0.047 2 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.264 0.047 2 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.923 0.048 1 2
C3H6 Cyclopropane rCC 1.501   1.549 0.048 1 2
CH3OCHO methyl formate rCO 1.334   1.382 0.048 2 3
P2H4 H2PPH2 rPH 1.414   1.462 0.048 1 4
C5H10 2-Pentene, (E)- rCC 1.484   1.532 0.048 4 11
C4H6 Methylenecyclopropane rCC 1.457   1.506 0.049 2 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.546 0.049 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.460 0.049 1 2
SH+ sulfur monohydride cation rHS 1.374   1.423 0.049 1 2
C5H8 Spiropentane rCC 1.470   1.520 0.050 1 2
P2H4 H2PPH2 rPH 1.417   1.467 0.050 1 3
CH3OCHO methyl formate rCO 1.437   1.487 0.050 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.398 0.050 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.652 0.050 1 2
BeS beryllium sulfide rBe=S 1.742   1.793 0.051 1 2
N2 Nitrogen diatomic rN#N 1.098   1.149 0.051 1 2
C6H5OH phenol rCO 1.364   1.415 0.051 1 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.468 0.052 1 5
CH3ONO Methyl nitrite rNO 1.398   1.450 0.052 2 6
N3 azide radical rNN 1.181   1.234 0.053 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.328 0.053 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.328 0.053 1 2
HNCO Isocyanic acid rC=O 1.164   1.217 0.054 3 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.346 0.054 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.424 0.054 1 2
MgO magnesium oxide rMgO 1.749   1.803 0.054 1 2
GeH germylidene rHGe 1.588   1.643 0.055 1 2
NO+ nitric oxide cation rN=O 1.066   1.121 0.055 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.405 0.055 1 4
CH2NN diazomethane rN=N 1.139   1.194 0.055 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.360 0.055 2 4
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.324 0.056 1 2
C3H3NO Oxazole rCO 1.357   1.414 0.057 1 5
HNO3 Nitric acid rNO 1.406   1.463 0.057 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.372 0.057 1 2
C4H10O Ethoxy ethane rCO 1.411   1.469 0.058 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.374 0.058 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.212 0.058 1 2
SH Mercapto radical rSH 1.341   1.399 0.058 1 2
MgH magnesium monohydride rMgH 1.730   1.788 0.058 1 2
DS Mercapto-d rSD 1.341   1.399 0.059 1 2
CH3ONO Methyl nitrite rCO 1.437   1.496 0.059 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.494 0.059 1 2
F2O Difluorine monoxide rFO 1.405   1.465 0.060 1 2
C3O2 Carbon suboxide rC=C 1.251   1.311 0.060 1 2
C3O2 Carbon suboxide rC=O 1.146   1.207 0.061 2 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.203 0.061 1 3
C4H10O Methyl propyl ether rCO 1.408   1.469 0.061 9 10
C4H10O Propane, 2-methoxy- rCO 1.422   1.484 0.062 5 14
CH3NO3 Methyl nitrate rNO 1.402   1.464 0.062 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.577 0.062 4 5
CP Carbon monophosphide rC#P 1.562   1.624 0.062 1 2
LiOH lithium hydroxide rLiO 1.582   1.644 0.063 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.570 0.063 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.409 0.064 1 2
PH phosphorus monohydride rPH 1.422   1.486 0.064 1 2
AlH aluminum monohydride rAlH 1.648   1.713 0.065 1 2
FO Oxygen monofluoride rFO 1.354   1.419 0.065 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.267 0.065 2 4
CH3I methyl iodide rCI 2.136 ±0.002 2.202 0.066 1 2
O2+ diatomic oxygen cation rOO 1.116   1.183 0.066 1 2
HO2 Hydroperoxy radical rOO 1.331   1.397 0.067 1 2
C2 Carbon diatomic rC=C 1.243   1.309 0.067 1 2
As2 Arsenic diatomic rAs#As 2.103   2.169 0.067 1 2
SiH Silylidyne rSiH 1.520   1.588 0.067 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.744 0.068 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.450 0.068 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.250 0.068 6 7
O2 Oxygen diatomic rO=O 1.208   1.276 0.068 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.421 0.068 5 10
BF Boron monofluoride rBF 1.267 ±0.000 1.336 0.069 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.468 0.070 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.996 0.070 1 2
H2CS Thioformaldehyde rC=S 1.611   1.683 0.072 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.819 0.073 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.461 0.074 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.579 0.074 1 2
BS boron sulfide rBS 1.609   1.684 0.075 1 2
BeF Beryllium monofluoride rBeF 1.361   1.439 0.078 1 2
BeCl beryllium chloride rBeCl 1.797   1.875 0.078 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.022 0.080 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.005 0.080 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.590 0.081 1 2
MgS magnesium sulfide rMgS 2.143   2.224 0.081 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.006 0.082 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.342 0.084 1 2
AlO Aluminum monoxide rAlO 1.618   1.703 0.085 1 2
NF nitrogen fluoride rNF 1.317   1.403 0.086 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.526 0.086 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.584 0.087 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.139 0.087 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.800 0.088 2 6
AlN Aluminum nitride rN#Al 1.786   1.875 0.088 1 2
CS carbon monosulfide rC#S 1.535   1.624 0.089 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.024 0.090 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.853 0.090 1 3
ClCN chlorocyanogen rCCl 1.629   1.719 0.090 1 2
CF Fluoromethylidyne rCF 1.276   1.367 0.091 1 2
AlC Aluminum carbide rC=Al 1.955   2.048 0.093 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.901 0.097 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.818 0.098 2 5
LiCl- lithium chloride anion rLiCl 2.180   2.280 0.100 1 2
B2 Boron diatomic rBB 1.590   1.692 0.102 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.838 0.102 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.850 0.103 1 3
CCl2O Phosgene rCCl 1.737   1.839 0.103 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.659 0.105 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.635 0.105 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.278 0.108 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.763 0.109 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.871 0.109 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.913 0.109 5 8
IF Iodine monofluoride rFI 1.910   2.020 0.111 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.719 0.112 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.911 0.113 1 4
P2 Phosphorus diatomic rP#P 1.893   2.007 0.113 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.356 0.114 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.725 0.114 1 3
AlS Aluminum sulfide rAlS 2.029   2.144 0.115 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.906 0.116 1 3
HOBr Hypobromous acid rBrO 1.834   1.952 0.118 2 3
PO Phosphorus monoxide rP=O 1.476   1.597 0.121 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.844 0.124 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.055 0.125 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.204 0.126 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.885 0.127 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.295 0.129 1 2
SiH3F monofluorosilane rSiF 1.595   1.724 0.130 1 2
As4 Arsenic tetramer rAsAs 2.435   2.565 0.130 1 2
MgCl magnesium monochloride rMgCl 2.199   2.334 0.135 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.701 0.137 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.640 0.138 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.728 0.138 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.715 0.138 1 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.949 0.139 1 3
CaH Calcium monohydride rHCa 2.003 ±0.000 2.141 0.139 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.563 0.139 1 2
P2+ phosphorus dimer cation rPP 1.986   2.126 0.140 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.161 0.140 1 2
LiO lithium oxide rLiO 1.688   1.829 0.141 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.919 0.142 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.504 0.143 1 2
PO- phosphorus monoxide anion rOP 1.540   1.688 0.148 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.313 0.150 1 2
Si2 Silicon diatomic rSiSi 2.246   2.396 0.150 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.186 0.150 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.618 0.152 1 2
HOCl hypochlorous acid rClO 1.691   1.843 0.152 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.927 0.153 1 3
PS phosphorus sulfide rP=S 1.900   2.053 0.153 1 2
CCl2 dichloromethylene rCCl 1.711   1.867 0.156 1 2
I2 Iodine diatomic rII 2.665   2.823 0.158 1 2
BrO Bromine monoxide rOBr 1.718   1.876 0.159 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.630 0.161 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.197 0.164 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.185 0.165 1 3
SF Monosulfur monofluoride rSF 1.599   1.765 0.165 1 2
PF phosphorus monofluoride rFP 1.593   1.759 0.166 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.217 0.166 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.888 0.167 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.610 0.167 1 2
Br2 Bromine diatomic rBrBr 2.281   2.448 0.167 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.701 0.167 1 2
CCl carbon monochloride rCCl 1.649   1.817 0.168 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.994 0.169 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.767 0.171 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.303 0.172 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.586 0.173 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.674 0.174 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.497 0.176 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.830 0.184 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.323 0.187 1 2
S2 Sulfur diatomic rS=S 1.889   2.076 0.187 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.800 0.190 1 2
SSO Disulfur monoxide rS=O 1.456   1.646 0.190 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.258 0.197 1 2
PCl phosphorus chloride rPCl 2.018   2.225 0.208 1 2
CaCl calcium monochloride rClCa 2.437   2.646 0.209 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.202 0.214 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.904 0.215 1 2
SCl sulfur monochloride rSCl 1.975   2.192 0.216 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.762 0.217 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.884 0.218 1 2
SSO Disulfur monoxide rS=S 1.884   2.103 0.219 2 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.344 0.220 1 5
Cl2+ chlorine diatomic cation rClCl 1.892   2.118 0.227 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.815 0.229 1 3
PCl5 Phosphorus pentachloride rPCl 2.020   2.255 0.235 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.676 0.245 1 2
Li2 Lithium diatomic rLiLi 2.673   2.945 0.272 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.723 0.309 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.717 0.317 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.733 0.329 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.977 0.336 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.937 0.339 1 2
C3H3NO Oxazole rCH 1.075   1.426 0.351 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.460 0.373 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.424 0.384 1 3
481 molecules.