National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 B3PW91/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.025 -0.195 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.648 -0.076 1 2
LiO lithium oxide rLiO 1.688   1.616 -0.072 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.687 -0.057 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.530 -0.046 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
CuH Copper monohydride rHCu 1.463   1.419 -0.043 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.434 -0.038 6 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.529 -0.031 3 5
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.507 -0.024 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.512 -0.024 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.482 -0.023 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.491 -0.023 1 8
C2H2O2 Ethanedial rCC 1.526   1.504 -0.022 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.539 -0.022 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.525 -0.021 1 2
C7H16 heptane rCH 1.121 ±0.007 1.101 -0.020 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
ScH Scandium monohydride rHSc 1.775 ±0.000 1.757 -0.019 1 2
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.453 -0.018 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.489 -0.017 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.360 -0.017 5 7
CH3CH2CH2CH3 Butane rCH 1.117   1.100 -0.017 1 5
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.095 -0.016 3 4
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.432 -0.013 7 8
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.539 -0.012 9 12
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
C6H5OCH3 Anisole rCO 1.399   1.388 -0.011 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.502 -0.011 9 10
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
C4H4N2 Succinonitrile rCC 1.561   1.551 -0.010 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.359 -0.009 1 2
LiOH lithium hydroxide rOH 0.969   0.960 -0.009 1 3
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.423 -0.009 8 10
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.505 -0.009 3 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.009 2 6
CH2CHCl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH3CH2CHO Propanal rCH 1.115   1.107 -0.008 3 10
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.974 -0.006 6 8
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
C3H4N2 1H-Pyrazole rCH 1.083   1.078 -0.005 5 6
C4H10O Methyl propyl ether rCH 1.107   1.103 -0.004 10 11
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.078 -0.004 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.466 -0.004 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.508 -0.004 2 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.922 -0.004 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.083 -0.004 11 12
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.504 -0.004 2 6
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.097 -0.003 5 11
C4H4N2 1,3-Diazine rCH 1.087   1.084 -0.003 1 7
C3H7SH 1-Propanethiol rCC 1.529   1.526 -0.003 7 10
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3CH2CHO Propanal rCH 1.105   1.102 -0.003 2 8
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.311 -0.003 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.342 -0.003 2 3
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
C5H5N Pyridine rC:C 1.400   1.398 -0.002 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
C4H10O Ethoxy ethane rCC 1.517   1.516 -0.001 2 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.107 -0.001 1 5
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.529 -0.001 1 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.465 -0.001 2 3
MgOH magnesium hydroxide rMgO 1.767   1.767 -0.000 1 2
CH3NC methyl isocyanide rCH 1.094   1.094 -0.000 1 4
CH2CO Ketene rCH 1.083   1.082 -0.000 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 -0.000 1 4
C6H12 Cyclohexane rCH 1.101   1.101 -0.000 1 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.475 -0.000 3 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 -0.000 2 6
LiOH lithium hydroxide rLiO 1.582   1.582 0.000 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.544 0.000 3 4
C7H16 heptane rCC 1.534   1.534 0.000 1 2
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
C6H5OH phenol rC:C 1.398   1.399 0.001 1 2
C2H Ethynyl radical rC#C 1.217   1.217 0.001 1 2
C4H10O Methyl propyl ether rCH 1.093   1.094 0.001 5 6
C4H6 Cyclobutene rCH 1.083   1.084 0.001 1 5
C4H10O Methyl propyl ether rCC 1.530   1.531 0.001 5 13
C5H8 Ethenylcyclopropane rCC 1.475   1.476 0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C4H4N2 1,3-Diazine rC:N 1.350   1.351 0.001 3 5
C6H6 Fulvene rCC 1.476 ±0.008 1.477 0.001 5 6
C2H5N Aziridine rCH 1.083   1.084 0.001 3 5
C4H10O Methyl propyl ether rCH 1.099   1.100 0.001 1 2
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
CH3CH2SH ethanethiol rCH 1.095   1.096 0.001 1 4
B2H6 Diborane rBH 1.320   1.321 0.001 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.472 0.002 1 5
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.090 0.002 5 6
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.538 0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.525 0.002 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.082 0.002 5 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 8
C4H10O Ethoxy ethane rCH 1.100   1.103 0.003 2 6
C6H5OH phenol rCH 1.082   1.085 0.003 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.093 0.003 9 11
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.521 0.003 3 7
CH3CH2SH ethanethiol rCH 1.092   1.095 0.003 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.087 0.003 2 6
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.517 0.003 1 4
CH3CH2SH ethanethiol rCH 1.090   1.093 0.003 2 7
C4H8 cyclobutane rCH 1.091   1.094 0.003 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.095 0.003 1 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
C3H4 cyclopropene rCH 1.088   1.091 0.003 1 6
C3H8 Propane rCH 1.096   1.099 0.003 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.227 0.003 1 2
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
C6H8 1,4-Cyclohexadiene rCH 1.100   1.103 0.003 1 11
C6H6 Fulvene rC=C 1.355 ±0.004 1.358 0.003 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.527 0.003 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.081 0.003 3 9
C2H5N Aziridine rCH 1.084   1.088 0.004 3 6
C4H10O Methyl propyl ether rCH 1.094   1.098 0.004 13 14
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.093 0.004 9 10
C4H10O Ethoxy ethane rCH 1.092   1.096 0.004 4 10
C3H7SH 1-Propanethiol rCH 1.090   1.094 0.004 8 10
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.004 4 5
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
CH3CH2CH2CH3 Butane rCC 1.531   1.535 0.004 1 2
CH2NN diazomethane rHC 1.075   1.079 0.004 1 4
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.097 0.005 3 9
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
C4H10O Methyl propyl ether rCH 1.091   1.096 0.005 5 8
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
C4H10O Methyl propyl ether rCC 1.516   1.521 0.005 10 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.097 0.005 1 2
C6H12 Cyclohexane rCH 1.093   1.098 0.005 1 13
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.084 0.005 2 5
C4H6O Cyclobutanone rCC 1.556   1.561 0.005 3 5
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.478 0.005 1 3
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.098 0.006 5 7
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
CHONH2 formamide rNH 1.001   1.007 0.006 3 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.503 0.006 1 2
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.469 0.006 2 3
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.086 0.006 2 6
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.335 0.006 1 7
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.572 0.007 3 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.699 0.007 1 2
C5H5N Pyridine rC:C 1.390   1.397 0.007 3 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.007 1 3
CH3CH2OH Ethanol rCH 1.088   1.096 0.008 1 5
C4H6 Cyclobutene rCC 1.517   1.525 0.008 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.478 0.008 1 3
CHONH2 formamide rNH 1.001   1.009 0.008 3 5
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.346 0.009 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.484 0.009 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.718 0.009 1 3
C2H2 Acetylene rC#C 1.203   1.211 0.009 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.096 0.009 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
LiF lithium fluoride rLiF 1.564 ±0.000 1.574 0.010 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.347 0.010 3 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.526 0.010 10 13
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.490 0.010 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.108 0.010 3 5
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.545 0.011 1 2
C6H5OCH3 Anisole rCO 1.433   1.444 0.011 7 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.539 0.011 1 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.501 0.011 8 14
N2O3 Dinitrogen trioxide rN=O 1.217   1.228 0.011 2 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.339 0.012 1 2
C3H6 Cyclopropane rCC 1.501   1.514 0.013 1 2
ClCN chlorocyanogen rC#N 1.161   1.173 0.013 2 3
NaH sodium hydride rNaH 1.887 ±0.000 1.900 0.013 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.065 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
HClO4 perchloric acid rHO 0.980   0.994 0.014 3 6
C4H10O Methyl propyl ether rCH 1.086   1.100 0.014 1 4
CN Cyano radical rC#N 1.172   1.186 0.014 1 2
C3H7N Cyclopropylamine rCH 1.080   1.095 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
MgOH magnesium hydroxide rOH 0.940   0.955 0.015 1 3
H2O Water rOH 0.958 ±0.000 0.973 0.015 1 2
H2Se Hydrogen selenide rHSe 1.460   1.476 0.016 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.519 0.017 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.568 0.017 3 6
CH3COCl Acetyl Chloride rC=O 1.187   1.204 0.017 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.282 0.017 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.528 0.018 1 2
C5H8 Spiropentane rCC 1.470   1.488 0.018 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.476 0.019 2 5
BN boron nitride rB=N 1.325   1.344 0.019 1 2
BeH beryllium monohydride rBeH 1.343   1.361 0.019 1 2
CCl2O Phosgene rC=O 1.177   1.196 0.019 1 2
HO2 Hydroperoxy radical rOH 0.971   0.990 0.019 1 3
As2 Arsenic diatomic rAs#As 2.103   2.122 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
N2 Nitrogen diatomic rN#N 1.098   1.117 0.019 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.452 0.020 4 6
CH3CH(NH2)COOH Alanine rCC 1.509   1.529 0.020 2 3
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.239 0.020 1 4
C4H4N2 1,3-Diazine rC:N 1.328   1.348 0.020 2 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.187 0.021 2 3
SiH3Cl chlorosilane rSiH 1.475   1.496 0.021 1 3
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.198 0.021 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.021 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.501 0.022 1 2
NO+ nitric oxide cation rN=O 1.066   1.087 0.022 1 2
OCSe Carbonyl selenide rC=O 1.159   1.180 0.022 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.110 0.022 2 5
CH2NN diazomethane rN=N 1.139   1.161 0.022 2 3
NH Imidogen rNH 1.036   1.058 0.022 1 2
BO boron monoxide rB=O 1.205   1.227 0.022 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.138 0.022 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.507 0.023 4 11
SiHCl3 Trichlorosilane rSiH 1.464   1.487 0.023 1 2
C6H5OH phenol rCO 1.364   1.387 0.023 1 7
SiH3F monofluorosilane rSiH 1.476   1.499 0.023 1 3
C2 Carbon diatomic rC=C 1.243   1.266 0.024 1 2
BeO beryllium oxide rBe=O 1.331   1.355 0.024 1 2
MgO magnesium oxide rMgO 1.749   1.773 0.024 1 2
HOBr Hypobromous acid rOH 0.961   0.985 0.024 1 2
DO Hydroxyl-d rDO 0.970   0.994 0.024 1 2
OH Hydroxyl radical rOH 0.970   0.994 0.024 1 2
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.440 0.025 3 4
CH Methylidyne rCH 1.120   1.145 0.025 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.179 0.026 1 2
GeH germylidene rHGe 1.588   1.614 0.026 1 2
C4H10O Methyl propyl ether rCO 1.413   1.439 0.026 1 9
N2O3 Dinitrogen trioxide rN=O 1.142   1.169 0.027 1 3
O2+ diatomic oxygen cation rOO 1.116   1.144 0.027 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.156 0.027 1 2
BH Boron monohydride rBH 1.232   1.260 0.027 1 2
HS+ sulfur monohydride cation rHS 1.374   1.402 0.027 1 2
CH3OCHO methyl formate rCO 1.334   1.362 0.028 2 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.946 0.028 1 2
CH2CO Ketene rC=O 1.162   1.191 0.029 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.946 0.029 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.440 0.029 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.399 0.029 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.960 0.030 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.380 0.030 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.232 0.030 2 4
CH3OCHO methyl formate rCO 1.437   1.467 0.030 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.210 0.030 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.222 0.030 2 4
CH3ONO Methyl nitrite rN=O 1.182   1.213 0.031 6 7
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.379 0.031 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.447 0.031 1 5
CH3ONO Methyl nitrite rCO 1.437   1.468 0.031 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.806 0.032 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.974 0.032 1 2
BeS beryllium sulfide rBe=S 1.742   1.775 0.034 1 2
P2H4 H2PPH2 rPH 1.414   1.448 0.034 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.379 0.034 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.092 0.034 12 13
HNCO Isocyanic acid rC=O 1.164   1.198 0.034 3 4
P2H4 H2PPH2 rPH 1.417   1.451 0.034 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.340 0.035 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.711 0.035 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.687 0.035 1 2
C4H10O Ethoxy ethane rCO 1.411   1.447 0.036 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.544 0.037 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.208 0.037 1 2
C3H3NO Oxazole rCO 1.357   1.395 0.037 1 5
MgF Magnesium monofluoride rMgF 1.750   1.788 0.038 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.330 0.038 1 2
HO2 Hydroperoxy radical rOO 1.331   1.370 0.039 1 2
MgH magnesium monohydride rMgH 1.730   1.769 0.040 1 2
C4H10O Methyl propyl ether rCO 1.408   1.448 0.040 9 10
O2 Oxygen diatomic rO=O 1.208   1.248 0.040 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.356 0.040 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.636 0.041 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.463 0.041 5 14
OH- hydroxide anion rOH 0.964   1.005 0.041 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.916 0.041 1 2
BF3 Borane, trifluoro- rBF 1.307   1.348 0.041 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.316 0.042 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.316 0.042 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.572 0.042 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.440 0.042 1 3
C3O2 Carbon suboxide rC=O 1.146   1.189 0.043 2 4
HS Mercapto radical rSH 1.341   1.384 0.043 1 2
DS Mercapto-d rSD 1.341   1.384 0.043 1 2
HNO3 Nitric acid rNO 1.406   1.449 0.043 1 2
B2 Boron diatomic rBB 1.590   1.634 0.044 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.968 0.044 1 3
BS boron sulfide rBS 1.609   1.654 0.044 1 2
NaLi lithium sodium rLiNa 2.889   2.935 0.046 1 2
H2CS Thioformaldehyde rC=S 1.611   1.657 0.046 1 2
PH phosphorus monohydride rPH 1.422   1.469 0.047 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.429 0.047 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.972 0.047 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.793 0.048 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.401 0.048 5 10
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.516 0.049 1 2
F2 Fluorine diatomic rFF 1.412   1.461 0.049 1 2
CH3ONO Methyl nitrite rNO 1.398   1.447 0.049 2 6
SiC silicon monocarbide rC-Si 1.722   1.772 0.050 1 2
BeF Beryllium monofluoride rBeF 1.361   1.411 0.050 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.438 0.051 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.557 0.053 1 2
SiH Silylidyne rSiH 1.520   1.575 0.055 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.457 0.055 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.416 0.055 1 2
SiN Silicon nitride rSiN 1.575   1.630 0.055 1 2
BeCl beryllium monochloride rBeCl 1.797   1.853 0.056 1 2
PN Phosphorus mononitride rP#N 1.491   1.550 0.059 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.326 0.060 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.994 0.060 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.576 0.060 4 5
CS carbon monosulfide rC#S 1.535   1.595 0.060 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.797 0.061 1 2
AlH aluminum monohydride rAlH 1.648   1.709 0.062 1 2
NF nitrogen fluoride rNF 1.317   1.380 0.063 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.775 0.063 2 6
MgS magnesium sulfide rMgS 2.143   2.205 0.063 1 2
FO Oxygen monofluoride rFO 1.354   1.418 0.064 1 2
F2O Difluorine monoxide rFO 1.405   1.469 0.064 1 2
ClCN chlorocyanogen rCCl 1.629   1.695 0.066 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.506 0.066 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.831 0.067 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.733 0.067 1 2
CF Fluoromethylidyne rCF 1.276   1.344 0.067 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.791 0.071 2 5
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.876 0.072 8 9
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.572 0.075 1 2
AlO Aluminum monoxide rAlO 1.618   1.693 0.075 1 2
AlC Aluminum carbide rC=Al 1.955   2.031 0.076 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.731 0.076 1 2
CCl2O Phosgene rCCl 1.737   1.813 0.077 2 3
P2 Phosphorus diatomic rP#P 1.893   1.974 0.081 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.102 0.081 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.592 0.082 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.326 0.083 1 2
AlN Aluminum nitride rN#Al 1.786   1.870 0.084 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.691 0.084 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.889 0.085 5 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.878 0.088 1 3
AlS Aluminum sulfide rAlS 2.029   2.119 0.090 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.702 0.090 1 3
KF Potassium Fluoride rKF 2.171 ±0.000 2.261 0.090 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.810 0.090 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.854 0.092 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.170 0.092 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.839 0.092 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.854 0.095 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.651 0.097 1 2
Li2 Lithium diatomic rLiLi 2.673   2.770 0.097 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.263 0.097 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.895 0.097 1 4
HOBr Hypobromous acid rBrO 1.834   1.932 0.098 2 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.028 0.099 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.878 0.101 1 4
MgCl magnesium monochloride rMgCl 2.199   2.303 0.104 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.915 0.105 1 3
KBr Potassium Bromide rKBr 2.821 ±0.000 2.927 0.106 1 2
SiH3F monofluorosilane rSiF 1.595   1.704 0.110 1 2
Si2 Silicon diatomic rSiSi 2.246   2.358 0.112 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.689 0.112 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.702 0.112 1 2
SiF silicon monofluoride rSiF 1.604   1.718 0.113 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.888 0.114 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.091 0.115 1 2
PO Phosphorus monoxide rP=O 1.476   1.591 0.115 1 2
As4 Arsenic tetramer rAsAs 2.435   2.551 0.116 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.281 0.117 1 2
PS phosphorus sulfide rP=S 1.900   2.021 0.121 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.552 0.128 1 2
PF phosphorus monofluoride rFP 1.593   1.723 0.131 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.760 0.131 1 2
CCl2 dichloromethylene rCCl 1.711   1.843 0.132 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.853 0.132 1 2
SF Monosulfur monofluoride rSF 1.599   1.734 0.134 1 2
HOCl hypochlorous acid rClO 1.691   1.826 0.135 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.781 0.135 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.155 0.135 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.186 0.136 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.169 0.136 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.672 0.138 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.605 0.138 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.964 0.139 1 2
PO- phosphorus monoxide anion rOP 1.540   1.679 0.139 1 2
BrO Bromine monoxide rOBr 1.718   1.858 0.140 1 2
CCl carbon monochloride rCCl 1.649   1.790 0.141 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.810 0.144 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.112 0.145 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.592 0.149 1 2
SO Sulfur monoxide rS=O 1.481   1.630 0.149 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.279 0.149 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.652 0.151 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.750 0.154 1 2
S2 Sulfur diatomic rS=S 1.889   2.045 0.156 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.571 0.159 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.756 0.160 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.225 0.164 1 2
Br2 Bromine diatomic rBrBr 2.281   2.446 0.165 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.169 0.167 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.858 0.169 1 2
SSO Disulfur monoxide rS=O 1.456   1.627 0.171 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.885 0.172 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.314 0.178 1 2
PCl phosphorus chloride rPCl 2.018   2.196 0.178 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.766 0.180 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.728 0.183 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.207 0.187 1 2
SSO Disulfur monoxide rS=S 1.884   2.071 0.187 2 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.314 0.190 1 5
SCl sulfur monochloride rSCl 1.975   2.169 0.194 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.186 0.198 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.740 0.201 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.637 0.206 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.106 0.215 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.847 0.244 1 3
CaCl calcium monochloride rClCa 2.437   2.682 0.245 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.677 0.263 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.673 0.273 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.687 0.283 1 4
ClFO3 Perchloryl fluoride rFCl 1.598   1.885 0.287 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.946 0.305 1 3
C3H3NO Oxazole rCH 1.075   1.410 0.335 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.440 0.353 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.395 0.355 1 3
480 molecules.