National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.107 -0.019 3 7
C2H2O2 Ethanedial rCH 1.132   1.114 -0.018 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.139 -0.014 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 rCH 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 rCuH 1.463   1.470 0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.025 0.007 2 6
NH4+ ammonium cation rHN 1.029 ±0.000 1.036 0.008 1 2
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
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.102 0.010 2 7
CH3CH2CHO Propanal rCH 1.105   1.115 0.010 2 8
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.101 0.010 3 9
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
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.114 0.012 1 6
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
CH2PH H2CPH rCH 1.090 ±0.015 1.103 0.013 1 3
CH3CCH propyne rCH 1.096   1.109 0.013 1 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.088 0.013 2 6
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
C3H3NO Oxazole rCH 1.073 ±0.001 1.087 0.014 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.089 0.014 4 7
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
CH2CO Ketene rCH 1.083   1.097 0.014 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.113 0.014 1 6
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 rScH 1.775 ±0.000 1.791 0.015 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.113 0.015 2 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
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.112 0.016 1 5
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
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.116 0.016 3 8
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.098 0.016 2 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.101 0.017 2 6
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
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.109 0.017 4 11
C6H6 Fulvene rCH 1.080 ±0.005 1.097 0.017 5 11
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.108 0.017 2 5
C3H6 Cyclopropane rCH 1.083   1.101 0.018 1 4
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
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.104 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
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
C4H4N2 Succinonitrile rCC 1.561   1.582 0.021 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.113 0.021 3 6
CH2NN diazomethane rCH 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 rCH 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
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.112 0.023 4 10
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
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.102 0.024 3 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.560 0.024 1 5
CH3CH2O Ethoxy radical rCH 1.085   1.110 0.025 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
CH3CH2O Ethoxy radical rCH 1.088   1.114 0.026 2 7
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
CH3CH2O Ethoxy radical rCH 1.086   1.113 0.027 1 4
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
HClO4 perchloric acid rOH 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 rSeH 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 rSH 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 rAsH 1.511 ±0.000 1.544 0.033 1 2
AsH Arsenic monohydride rAsH 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 rSeH 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 rBeH 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
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.496 0.036 1 2
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 rArH 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
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.548 0.038 2 3
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
CH3CH2CHO Propanal rCC 1.509   1.549 0.040 2 3
H2Se Hydrogen selenide rSeH 1.460   1.500 0.040 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.355 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 rOH 0.930 ±0.007 0.973 0.043 2 3
C6H6 Fulvene rCC 1.476 ±0.008 1.519 0.043 5 6
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 rMgH 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
C3H3NO Oxazole rCO 1.370 ±0.002 1.424 0.054 1 5
C3H3NO Oxazole rCO 1.357 ±0.003 1.412 0.055 1 2
N3 azide radical rNN 1.181   1.236 0.055 1 2
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 rGeH 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
HS- mercapto anion rSH 1.343   1.404 0.061 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.197 0.061 1 2
C5H8O Cyclopentanone rCC 1.504   1.565 0.061 2 3
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 rSiH 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
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.482 0.067 1 2
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
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 Propane, 2-methoxy- rCO 1.422   1.504 0.082 5 14
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.490 0.083 2 3
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
C4H8O2 1,3-Dioxane rCO 1.393   1.476 0.083 1 2
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
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 rFGe 1.745   1.838 0.093 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.351 0.093 1 2
MgS magnesium sulfide rMgS 2.143   2.236 0.093 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.745 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 rCSi 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 rKH 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 rCaH 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
CaO Calcium monoxide rOCa 1.822   1.969 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
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.763 0.152 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.743 0.153 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.867 0.153 1 3
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
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.618 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 rClGe 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 rBrI 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
CaC Calcium monocarbide rC#Ca 2.302   2.483 0.182 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 rClI 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
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.243 0.230 1 2
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 rFS 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
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.844 0.251 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.320 0.261 1 3
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 rFS 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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.433 0.393 1 3
490 molecules.