National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XXIOddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
PO Phosphorus monoxide rP=O 1.476   1.421 -0.055 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.101 -0.029 2 7
C2H2O2 Ethanedial rCH 1.132   1.114 -0.018 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.139 -0.015 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.104 -0.008 1 5
C5H10 2-Pentene, (E)- rCC 1.576   1.570 -0.006 11 15
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.106 -0.005 3 4
C7H16 heptane rCH 1.121 ±0.007 1.117 -0.004 1 8
CN Cyano radical rC#N 1.172   1.168 -0.003 1 2
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.113 -0.002 2 6
CH3CH2CH2CH3 Butane rCH 1.117   1.115 -0.002 1 5
N(CH3)3 Trimethylamine rCH 1.109   1.109 -0.000 2 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.104 0.000 1 7
CH3COCl Acetyl Chloride rCH 1.105   1.107 0.002 2 5
CH3OCHO methyl formate rCH 1.101   1.104 0.003 3 8
C5H8 Ethenylcyclopropane rCH 1.099   1.103 0.004 1 6
B2H6 Diborane rBH 1.200   1.204 0.004 1 5
CH3CHO Acetaldehyde rCH 1.114   1.119 0.005 1 4
CH3CH2CHO Propanal rCH 1.115   1.120 0.005 3 10
CH3ONO Methyl nitrite rCH 1.102   1.107 0.005 1 4
LiOH lithium hydroxide rOH 0.969   0.975 0.006 1 3
CH3CH2CHO Propanal rCH 1.103   1.109 0.006 1 6
C3H8O2 1,3-Propanediol rOH 0.980   0.986 0.006 6 8
MgO magnesium oxide rMgO 1.749   1.756 0.007 1 2
CH2NH Methanimine rCH 1.103   1.110 0.007 1 3
CuH Copper monohydride rHCu 1.463   1.470 0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.975 0.008 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.098 0.008 1 4
C8H8 cubane rCH 1.097   1.106 0.009 1 9
CH2O2 Dioxirane rCH 1.090 ±0.002 1.100 0.009 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.093 0.010 5 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.118 0.010 1 5
C3H4N2 1H-Pyrazole rCH 1.082   1.092 0.010 1 2
C4H10O Methyl propyl ether rCH 1.107   1.117 0.010 10 11
CH3CH2CHO Propanal rCH 1.105   1.115 0.010 2 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.100 0.010 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.126 0.011 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.098 0.011 11 12
C4H4N2 1,3-Diazine rCH 1.087   1.098 0.011 1 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.106 0.011 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.110 0.012 3 7
CH3ONO Methyl nitrite rCH 1.090   1.102 0.012 1 3
CH3NC methyl isocyanide rCH 1.094   1.106 0.012 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.102 0.012 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.092 0.012 3 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.113 0.013 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.103 0.013 1 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.103 0.013 1 7
CH3CCH propyne rCH 1.096   1.109 0.013 1 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.076 0.014 4 5
CH2 Methylene rCH 1.085   1.099 0.014 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.102 0.014 2 3
CH2CHF Ethene, fluoro- rCH 1.082   1.096 0.014 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.114 0.014 3 6
C4H4N2 1,3-Diazine rCH 1.082   1.096 0.014 2 8
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.111 0.014 5 6
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.486 0.014 6 8
C2H2 Acetylene rCH 1.063   1.077 0.014 1 3
C4H10O Methyl propyl ether rCH 1.099   1.113 0.014 1 2
CH2CO Ketene rCH 1.083   1.097 0.014 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.110 0.015 2 6
C6H12 Cyclohexane rCH 1.101   1.116 0.015 1 7
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.114 0.015 2 6
CH3CH2CHO Propanal rCH 1.096   1.111 0.015 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.101 0.015 3 7
CH3OCHO methyl formate rCH 1.086   1.101 0.015 1 5
C2H5N Aziridine rCH 1.083   1.098 0.015 3 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.791 0.015 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.113 0.015 2 6
C4H10O Methyl propyl ether rCH 1.093   1.108 0.015 5 6
CH3CCH propyne rCH 1.060   1.075 0.015 3 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.102 0.016 3 8
C6H8 1,4-Cyclohexadiene rCH 1.100   1.116 0.016 1 11
C4H10O Ethoxy ethane rCH 1.100   1.116 0.016 2 6
C3H4 cyclopropene rCH 1.088   1.104 0.016 1 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.111 0.016 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.101 0.017 2 6
CH3CH2SH ethanethiol rCH 1.095   1.112 0.017 1 4
C5H10 2-Pentene, (Z)- rCC 1.561   1.578 0.017 1 5
C4H6 Cyclobutene rCH 1.083   1.100 0.017 1 5
C4H6 Cyclobutene rCH 1.094   1.111 0.017 3 7
C6H6 Fulvene rCH 1.080 ±0.005 1.097 0.017 5 11
C3H6 Cyclopropane rCH 1.083   1.101 0.018 1 4
C4H10O Methyl propyl ether rCH 1.094   1.112 0.018 13 14
C2H5N Aziridine rCH 1.084   1.102 0.018 3 6
CH3CHS Thioacetaldehyde rCH 1.090   1.108 0.018 2 5
C3H8 Propane rCH 1.096   1.114 0.018 1 4
C4H8 cyclobutane rCH 1.093   1.111 0.018 1 5
CH3CH2SH ethanethiol rCH 1.092   1.110 0.018 1 5
C6H5OH phenol rCH 1.082   1.100 0.018 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.110 0.018 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.578 0.018 3 5
C6H5OH phenol rCH 1.084   1.102 0.018 2 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.108 0.018 9 11
C6H6 Fulvene rCH 1.078 ±0.005 1.096 0.018 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.109 0.019 2 7
CH3CH2SH ethanethiol rCH 1.090   1.109 0.019 2 7
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.104 0.019 2 4
CH2CHCl Ethene, chloro- rCH 1.079   1.098 0.019 2 5
C3H4 cyclopropene rCH 1.072   1.091 0.019 2 4
C4H10O Ethoxy ethane rCH 1.090   1.109 0.019 4 12
C4H8 cyclobutane rCH 1.091   1.110 0.019 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.108 0.019 9 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.106 0.019 2 7
C4H5NO 3-Methylisoxazole rCC 1.514   1.533 0.019 1 8
C4H4N2 1,3-Diazine rCH 1.079   1.099 0.020 3 9
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.500 0.020 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.112 0.020 1 2
NH2CONH2 Urea rNH 0.998   1.018 0.020 4 8
C3H7SH 1-Propanethiol rCH 1.090   1.110 0.020 8 10
CH3I methyl iodide rCH 1.084 ±0.003 1.104 0.020 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.112 0.020 5 7
CH3CHS Thioacetaldehyde rCH 1.089   1.109 0.020 1 4
C2H3 vinyl rCH 1.085   1.106 0.021 2 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.113 0.021 3 9
C4H10O Ethoxy ethane rCH 1.092   1.113 0.021 4 10
CH2CHF Ethene, fluoro- rCH 1.077   1.098 0.021 2 5
C4H10O Methyl propyl ether rCH 1.091   1.112 0.021 5 8
C4H4N2 Succinonitrile rCC 1.561   1.582 0.021 1 2
CH2NN diazomethane rHC 1.075   1.096 0.021 1 4
C6H12 Cyclohexane rCH 1.093   1.114 0.021 1 13
CH3Br methyl bromide rCH 1.082 ±0.001 1.104 0.021 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.527 0.021 1 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.112 0.021 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.553 0.022 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.108 0.022 3 5
CH4 Methane rCH 1.087 ±0.001 1.109 0.022 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.102 0.022 2 6
CH3CHO Acetaldehyde rCH 1.086   1.108 0.022 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.113 0.023 1 3
NH Imidogen rNH 1.036   1.059 0.023 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.121 0.023 3 5
BH3 boron trihydride rBH 1.190   1.213 0.023 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.000 0.024 1 2
BN boron nitride rB=N 1.325   1.349 0.024 1 2
C2H Ethynyl radical rC#C 1.217   1.240 0.024 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.560 0.024 1 5
CH3NHCH3 Dimethylamine rCH 1.084   1.109 0.025 3 9
C6H5OH phenol rCH 1.076   1.101 0.025 3 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.112 0.025 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.118 0.025 1 3
C2H2O2 Ethanedial rCC 1.526   1.552 0.026 1 2
H2O Water rOH 0.958 ±0.000 0.984 0.026 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.403 0.026 5 7
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.577 0.026 9 12
HO2 Hydroperoxy radical rOH 0.971   0.997 0.027 1 3
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.273 0.027 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.106 0.027 1 9
C4H10O Methyl propyl ether rCH 1.086   1.113 0.027 1 4
HClO4 perchloric acid rHO 0.980   1.008 0.028 3 6
HI Hydrogen iodide rHI 1.609 ±0.000 1.637 0.028 1 2
C3H7N Cyclopropylamine rCH 1.080   1.108 0.028 1 2
C3H6O Propylene oxide rCC 1.513   1.541 0.028 2 6
C2H Ethynyl radical rCH 1.047   1.075 0.028 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.574 0.028 1 2
DO Hydroxyl-d rDO 0.970   0.998 0.028 1 2
OH Hydroxyl radical rOH 0.970   0.998 0.029 1 2
SiH3F monofluorosilane rSiH 1.476   1.505 0.029 1 3
CH Methylidyne rCH 1.120   1.149 0.029 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.503 0.030 1 3
SiH3Cl chlorosilane rSiH 1.475   1.505 0.030 1 3
B2H6 Diborane rBH 1.320   1.351 0.031 1 3
MgOH magnesium hydroxide rOH 0.940   0.971 0.031 1 3
HS+ sulfur monohydride cation rHS 1.374   1.405 0.031 1 2
C9H8 Indene rCC 1.415 ±0.170 1.446 0.031 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.400 0.032 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.504 0.033 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.950 0.033 1 2
C3H5 Allyl radical rCH 1.069   1.102 0.033 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.544 0.033 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.568 0.033 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.513 0.033 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.950 0.034 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.509 0.034 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.498 0.034 1 2
C4H4N2 Pyridazine rCH 1.064   1.098 0.034 1 5
C3H7SH 1-Propanethiol rCC 1.529   1.564 0.035 7 10
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.361 0.035 1 2
C6H5OCH3 Anisole rCO 1.399   1.434 0.035 1 7
C5H9N Pentanenitrile rCC 1.478   1.513 0.035 4 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.543 0.035 2 6
C7H16 heptane rCC 1.534   1.569 0.035 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.123 0.035 2 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.548 0.036 2 5
CH3CH(NH2)COOH Alanine rCC 1.544   1.580 0.036 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.566 0.036 1 3
C5H8 Cyclopentene rCC 1.518   1.555 0.037 2 4
CH3COCl Acetyl Chloride rCC 1.506   1.543 0.037 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.329 0.037 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.483 0.038 7 8
C4H10O Ethoxy ethane rCC 1.517   1.555 0.038 2 4
BeH beryllium monohydride rBeH 1.343   1.381 0.038 1 2
HOBr Hypobromous acid rOH 0.961   1.000 0.039 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.813 0.039 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.570 0.039 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.514 0.039 3 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.454 0.039 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.557 0.039 3 7
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.553 0.039 1 4
C4H10O Methyl propyl ether rCC 1.530   1.569 0.039 5 13
CH3CH2CHO Propanal rCC 1.509   1.549 0.040 2 3
C4H10O Methyl propyl ether rCC 1.516   1.556 0.040 10 13
H2Se Hydrogen selenide rHSe 1.460   1.500 0.040 1 2
OH- hydroxide anion rOH 0.964   1.004 0.040 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.576 0.040 1 2
BH Boron monohydride rBH 1.232   1.273 0.040 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.515 0.040 1 2
C5H5N Pyridine rC:C 1.400   1.441 0.041 2 5
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.511 0.041 1 2
C6H5OH phenol rC:C 1.398   1.440 0.042 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.556 0.042 3 9
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.973 0.043 2 3
C6H6 Fulvene rCC 1.476 ±0.008 1.519 0.043 5 6
C6H8 1,3-Cyclohexadiene rCC 1.466   1.509 0.043 2 3
C4H4N2 1,3-Diazine rC:N 1.350   1.393 0.043 3 5
CuF Copper monofluoride rCuF 1.745 ±0.000 1.788 0.043 1 2
CH3CH2CHO Propanal rCC 1.523   1.567 0.044 1 2
P2H4 H2PPH2 rPH 1.414   1.458 0.044 1 4
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.558 0.045 9 10
C5H8 Cyclobutane, methylene- rCC 1.524   1.569 0.045 1 3
BO boron monoxide rB=O 1.205   1.249 0.045 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.515 0.045 1 5
C6H6 Fulvene rCC 1.470 ±0.004 1.515 0.045 1 3
P2H4 H2PPH2 rPH 1.417   1.463 0.046 1 3
C4H4N2 Succinonitrile rCC 1.465   1.511 0.046 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.478 0.046 8 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.395 0.046 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.510 0.047 2 3
C4H6O Cyclobutanone rCC 1.556   1.603 0.047 3 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.321 0.047 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.321 0.047 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.552 0.047 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.392 0.047 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.756 0.047 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.272 0.048 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.377 0.048 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.613 0.048 3 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.474 0.048 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.564 0.048 10 13
C5H10 2-Pentene, (Z)- rCH 1.058   1.107 0.049 12 13
CH2CHCH2CH3 1-Butene rCC 1.493   1.543 0.050 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.578 0.050 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.601 0.050 3 6
C4H6O Cyclobutanone rCC 1.527   1.577 0.050 2 3
C10H8 naphthalene rC:C 1.410   1.461 0.051 2 3
HS Mercapto radical rSH 1.341   1.392 0.051 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.703 0.051 1 2
DS Mercapto-d rSD 1.341   1.392 0.051 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.581 0.051 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.407 0.052 3 5
C5H5N Pyridine rC:C 1.390   1.443 0.053 3 5
C6H5OCH3 Anisole rCO 1.433   1.486 0.053 7 8
C4H6 Cyclobutene rCC 1.517   1.570 0.053 1 3
CH2NN diazomethane rN=N 1.139   1.193 0.054 2 3
BF3 Borane, trifluoro- rBF 1.307   1.362 0.055 1 2
MgOH magnesium hydroxide rMgO 1.767   1.822 0.055 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.546 0.056 8 14
GeH germylidene rHGe 1.588   1.644 0.056 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.393 0.056 3 5
HO2 Hydroperoxy radical rOO 1.331   1.387 0.057 1 2
PH phosphorus monohydride rPH 1.422   1.479 0.057 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.371 0.057 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.322 0.057 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.245 0.058 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.750 0.058 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.396 0.059 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.491 0.059 4 6
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.556 0.059 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.568 0.059 2 3
CH3I methyl iodide rCI 2.136 ±0.002 2.197 0.061 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.228 0.062 2 3
CCl2O Phosgene rC=O 1.177   1.239 0.062 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.391 0.063 2 6
C5H10 2-Pentene, (E)- rCC 1.484   1.548 0.064 4 11
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.939 0.064 1 2
C5H8 Spiropentane rCC 1.470   1.534 0.064 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.521 0.064 2 5
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.284 0.065 1 4
C3H6 Cyclopropane rCC 1.501   1.566 0.065 1 2
CH2CO Ketene rC=O 1.162   1.227 0.065 2 3
KF Potassium Fluoride rKF 2.171 ±0.000 2.237 0.065 1 2
MgH magnesium monohydride rMgH 1.730   1.795 0.065 1 2
SiH Silylidyne rSiH 1.520   1.586 0.066 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.570 0.066 1 2
C3H4O Cyclopropanone rCC 1.575   1.641 0.066 3 4
OCSe Carbonyl selenide rC=O 1.159   1.225 0.066 1 2
Cu2 Copper dimer rCuCu 2.220   2.286 0.067 1 2
C3H3NO Oxazole rCO 1.357   1.424 0.067 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.415 0.067 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.483 0.068 3 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.260 0.068 2 4
AlH aluminum monohydride rAlH 1.648   1.717 0.069 1 2
HNCO Isocyanic acid rC=O 1.164   1.233 0.069 3 4
C4H10O Methyl propyl ether rCO 1.413   1.482 0.069 1 9
CH3OCHO methyl formate rCO 1.334   1.403 0.069 2 3
CH3OCHO methyl formate rCO 1.437   1.507 0.070 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.482 0.071 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.200 0.072 1 2
ClCN chlorocyanogen rC#N 1.161   1.233 0.072 2 3
C2H2 Acetylene rC#C 1.203   1.275 0.073 1 2
CH2NN diazomethane rC=N 1.300   1.373 0.073 1 2
CH3ONO Methyl nitrite rCO 1.437   1.511 0.074 1 2
AlS Aluminum sulfide rAlS 2.029   2.103 0.074 1 2
LiOH lithium hydroxide rLiO 1.582   1.656 0.074 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.292 0.075 2 5
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.391 0.075 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.491 0.075 1 5
C6H5OH phenol rCO 1.364   1.440 0.076 1 7
CuO Copper Monoxide rCuO 1.724 ±0.000 1.801 0.076 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.253 0.076 1 2
C3O2 Carbon suboxide rC=C 1.251   1.328 0.077 1 2
CH3ONO Methyl nitrite rNO 1.398   1.475 0.077 2 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.428 0.078 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.258 0.078 1 3
C4H10O Ethoxy ethane rCO 1.411   1.490 0.079 1 2
BrO Bromine monoxide rOBr 1.718   1.797 0.079 1 2
BeS beryllium sulfide rBe=S 1.742   1.821 0.080 1 2
BeO beryllium oxide rBe=O 1.331   1.411 0.080 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.132 0.081 1 2
C4H10O Methyl propyl ether rCO 1.408   1.490 0.082 9 10
C4H10O Propane, 2-methoxy- rCO 1.422   1.504 0.082 5 14
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.759 0.083 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.453 0.083 1 2
CP Carbon monophosphide rC#P 1.562   1.645 0.083 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.008 0.083 1 4
BS boron sulfide rBS 1.609   1.693 0.083 1 2
BeCl beryllium monochloride rBeCl 1.797   1.881 0.084 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.026 0.084 1 2
F2 Fluorine diatomic rFF 1.412   1.496 0.084 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.592 0.085 1 2
C2 Carbon diatomic rC=C 1.243   1.327 0.085 1 2
C3O2 Carbon suboxide rC=O 1.146   1.231 0.085 2 4
CH3Br methyl bromide rCBr 1.934 ±0.000 2.020 0.086 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 2.010 0.086 1 3
C3H8O2 Methane, dimethoxy- rCO 1.382   1.469 0.087 1 4
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.393 0.088 2 4
BF Boron monofluoride rBF 1.267 ±0.000 1.354 0.088 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 2.015 0.089 1 2
HNO3 Nitric acid rNO 1.406   1.496 0.090 1 2
NF nitrogen fluoride rNF 1.317   1.407 0.090 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.853 0.090 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.756 0.090 1 2
H2CS Thioformaldehyde rC=S 1.611   1.702 0.091 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.490 0.092 1 3
B2 Boron diatomic rBB 1.590   1.683 0.093 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.838 0.093 1 2
MgS magnesium sulfide rMgS 2.143   2.236 0.093 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.447 0.094 5 10
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.841 0.094 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.592 0.095 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.297 0.095 2 4
SiC silicon monocarbide rC-Si 1.722   1.817 0.096 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.442 0.097 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.694 0.098 1 2
N2 Nitrogen diatomic rN#N 1.098   1.196 0.098 1 2
BeF Beryllium monofluoride rBeF 1.361   1.459 0.098 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.489 0.101 1 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.813 0.101 2 6
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.864 0.102 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.907 0.103 8 9
CH3ONO Methyl nitrite rN=O 1.182   1.286 0.104 6 7
CHClCCl2 Trichloroethylene rCCl 1.720   1.827 0.107 2 5
CS carbon monosulfide rC#S 1.535   1.642 0.107 1 2
F2O Difluorine monoxide rFO 1.405   1.513 0.108 1 2
AlC Aluminum carbide rC=Al 1.955   2.063 0.108 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.899 0.109 1 3
CF Fluoromethylidyne rCF 1.276   1.385 0.109 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.913 0.109 5 8
ClCN chlorocyanogen rCCl 1.629   1.740 0.111 1 2
CCl2O Phosgene rCCl 1.737   1.854 0.117 2 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.672 0.118 1 2
IF Iodine monofluoride rFI 1.910   2.029 0.119 1 2
NO+ nitric oxide cation rN=O 1.066   1.186 0.120 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.630 0.120 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.856 0.120 1 2
AlN Aluminum nitride rN#Al 1.786   1.909 0.122 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.365 0.123 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.842 0.123 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.567 0.124 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.295 0.125 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.641 0.126 4 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.268 0.126 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.734 0.127 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.782 0.128 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.928 0.130 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.907 0.130 1 4
HOBr Hypobromous acid rBrO 1.834   1.965 0.131 2 3
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.747 0.135 1 3
AlO Aluminum monoxide rAlO 1.618   1.754 0.136 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.550 0.138 1 2
MgCl magnesium monochloride rMgCl 2.199   2.340 0.141 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.144 0.141 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.609 0.143 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.902 0.143 1 2
O2 Oxygen diatomic rO=O 1.208   1.351 0.144 1 2
SiH3F monofluorosilane rSiF 1.595   1.742 0.147 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.078 0.149 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.729 0.152 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.743 0.153 1 2
CCl2 dichloromethylene rCCl 1.711   1.865 0.153 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.175 0.154 1 2
SO Sulfur monoxide rS=O 1.481   1.637 0.155 1 2
SF Monosulfur monofluoride rSF 1.599   1.755 0.156 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.517 0.157 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.660 0.158 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.970 0.160 1 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.326 0.162 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.726 0.162 1 2
HOCl hypochlorous acid rClO 1.691   1.856 0.166 1 3
FO Oxygen monofluoride rFO 1.354   1.520 0.166 1 2
LiO lithium oxide rLiO 1.688   1.854 0.166 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.244 0.167 1 2
CCl carbon monochloride rCCl 1.649   1.816 0.167 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.202 0.169 1 4
SiHCl3 Trichlorosilane rSiCl 2.020   2.189 0.169 1 3
I2 Iodine diatomic rII 2.665   2.836 0.170 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.222 0.172 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.895 0.174 1 2
Si2 Silicon diatomic rSiSi 2.246   2.421 0.175 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.644 0.175 1 2
PO- phosphorus monoxide anion rOP 1.540   1.717 0.177 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.714 0.180 1 2
As2 Arsenic diatomic rAs#As 2.103   2.283 0.181 1 2
SCl sulfur monochloride rSCl 1.975   2.157 0.181 1 2
Br2 Bromine diatomic rBrBr 2.281   2.464 0.183 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.685 0.184 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.315 0.184 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.351 0.185 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.506 0.185 1 2
PF phosphorus monofluoride rFP 1.593   1.778 0.185 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.963 0.189 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.657 0.190 1 2
As4 Arsenic tetramer rAsAs 2.435   2.625 0.190 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.335 0.199 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.848 0.202 1 2
SSO Disulfur monoxide rS=O 1.456   1.660 0.204 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.268 0.207 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.648 0.208 1 2
P2 Phosphorus diatomic rP#P 1.893   2.103 0.210 1 2
PS phosphorus sulfide rP=S 1.900   2.113 0.213 1 2
PCl phosphorus chloride rPCl 2.018   2.231 0.213 1 2
CaCl calcium monochloride rClCa 2.437   2.656 0.219 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.215 0.227 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.896 0.229 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.774 0.229 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.354 0.230 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.661 0.230 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.922 0.233 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.833 0.237 1 3
S2 Sulfur diatomic rS=S 1.889   2.129 0.239 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.261 0.241 1 2
SSO Disulfur monoxide rS=S 1.884   2.132 0.248 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.663 0.249 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.683 0.279 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.875 0.290 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.182 0.291 1 2
Li2 Lithium diatomic rLiLi 2.673   2.967 0.294 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.722 0.298 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.840 0.301 1 5
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.163 0.338 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.988 0.347 1 3
C3H3NO Oxazole rCH 1.075   1.443 0.368 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.433 0.393 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.482 0.395 1 2
468 molecules.