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 MP2/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.561 -0.127 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.621 -0.124 1 2
CuH Copper monohydride rHCu 1.463   1.389 -0.073 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.713 -0.062 1 2
MgO magnesium oxide rMgO 1.749   1.690 -0.059 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.088 -0.042 2 7
LiOH lithium hydroxide rLiO 1.582   1.542 -0.039 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.212 -0.034 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.531 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.895 -0.030 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.442 -0.030 6 8
C2H Ethynyl radical rC#C 1.217   1.187 -0.029 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.717 -0.028 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.550 -0.026 11 15
MgOH magnesium hydroxide rMgO 1.767   1.741 -0.026 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.749 -0.026 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.528 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.137 -0.017 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.517 -0.014 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.091 -0.013 1 7
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.548 -0.012 3 5
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
CH2NH Methanimine rCH 1.103   1.094 -0.009 1 3
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.359 -0.009 1 2
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.530 -0.006 1 5
C4H10O Methyl propyl ether rCH 1.107   1.101 -0.006 10 11
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.005 1 2
C9H8 Indene rCC 1.415 ±0.170 1.410 -0.005 1 2
C2H2O2 Ethanedial rCC 1.526   1.521 -0.005 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.078 -0.005 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.092 -0.005 5 6
C5H9N Pentanenitrile rCC 1.478   1.474 -0.004 4 6
C4H5NO 3-Methylisoxazole rCC 1.514   1.509 -0.004 1 8
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
C5H10 2-Pentene, (Z)- rCC 1.561   1.557 -0.004 1 5
C6H8 1,3-Cyclohexadiene rCH 1.100   1.096 -0.004 5 11
MgF Magnesium monofluoride rMgF 1.750   1.746 -0.004 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.502 -0.003 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.084 -0.003 11 12
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
C3H4N2 1H-Pyrazole rCH 1.082   1.079 -0.003 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 7
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
CH3COCH2CH3 2-Butanone rCH 1.095   1.094 -0.001 4 9
CH3CHS Thioacetaldehyde rCH 1.089   1.089 -0.000 1 4
CH3CCH propyne rCH 1.096   1.096 -0.000 1 5
D2 Deuterium diatomic rDD 0.742   0.741 -0.000 1 2
C3H6 Cyclopropane rCH 1.083   1.083 -0.000 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.345 -0.000 2 3
H2 Hydrogen diatomic rHH 0.741   0.741 -0.000 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.506 -0.000 1 2
HD Deuterium hydride rDH 0.741   0.741 -0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
CH3COCH2CH3 2-Butanone rCH 1.096   1.096 0.000 1 7
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 0.000 1 5
C4H10O Methyl propyl ether rCH 1.099   1.099 0.000 1 2
CH3CH2SH ethanethiol rCH 1.095   1.095 0.000 1 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.093 0.000 4 10
C4H10O Ethoxy ethane rCH 1.100   1.100 0.000 2 6
C3H4 cyclopropene rCH 1.072   1.072 0.000 2 4
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
C4H8 cyclobutane rCH 1.091   1.091 0.000 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.378 0.001 5 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C2H5N Aziridine rCH 1.084   1.085 0.001 3 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
C3H6O Propylene oxide rCC 1.513   1.514 0.001 2 6
C4H10O Methyl propyl ether rCH 1.094   1.095 0.001 13 14
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C6H6 Fulvene rC=C 1.349 ±0.002 1.350 0.001 1 2
C3H4O Methylketene rCH 1.083   1.084 0.001 2 5
CH3COCH2CH3 2-Butanone rCH 1.091   1.092 0.001 1 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
C4H10O Propane, 2-methoxy- rCH 1.095   1.097 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
CH3CH2SH ethanethiol rCH 1.092   1.094 0.002 1 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
CH3NO3 Methyl nitrate rCH 1.088   1.090 0.002 5 6
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.448 0.003 7 8
C4H10O Ethoxy ethane rCH 1.090   1.093 0.003 4 12
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 8
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.003 4 5
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.317 0.003 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.669 0.003 1 2
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
C4H10O Methyl propyl ether rCH 1.091   1.095 0.004 5 8
C6H5OCH3 Anisole rCO 1.399   1.403 0.004 1 7
CH3NH2 methyl amine rNH 1.018 ±0.001 1.022 0.004 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
C6H5OH phenol rCH 1.082   1.086 0.004 4 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
C6H12 Cyclohexane rCH 1.093   1.098 0.004 1 13
CH2CHCl Ethene, chloro- rCH 1.079   1.084 0.005 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
C6H5OH phenol rCH 1.084   1.089 0.005 2 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
C4H4N2 Succinonitrile rCC 1.561   1.566 0.005 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.556 0.005 9 12
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.438 0.006 8 10
CH3COCH2CH3 2-Butanone rCH 1.093   1.099 0.006 3 12
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.742 0.006 1 2
C5H5N Pyridine rC:C 1.400   1.406 0.006 2 5
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
BH3 boron trihydride rBH 1.190   1.197 0.007 1 2
C6H5OH phenol rC:C 1.398   1.405 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.007 1 3
C4H4N2 Succinonitrile rCC 1.465   1.472 0.007 1 3
LiOH lithium hydroxide rOH 0.969   0.976 0.007 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
BN boron nitride rB=N 1.325   1.333 0.008 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.485 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.523 0.010 9 10
C3H7SH 1-Propanethiol rCC 1.529   1.539 0.010 7 10
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
C3H8O2 1,3-Propanediol rOH 0.980   0.991 0.011 6 8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.519 0.011 2 6
C3H7N Cyclopropylamine rCH 1.080   1.091 0.011 1 2
C6H5OH phenol rCH 1.076   1.087 0.011 3 10
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.525 0.011 1 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.366 0.011 3 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
SiN Silicon nitride rSiN 1.575   1.587 0.012 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.476 0.012 1 2
C3H4O Methylketene rCH 1.083   1.095 0.012 3 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.350 0.013 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.488 0.013 3 4
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
CH3COCH2CH3 2-Butanone rCC 1.531   1.544 0.013 3 4
C4H10O Methyl propyl ether rCH 1.086   1.099 0.013 1 4
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
HS+ sulfur monohydride cation rHS 1.374   1.388 0.013 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.351 0.014 3 5
C5H5N Pyridine rC:C 1.390   1.404 0.014 3 5
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
NH2CONH2 Urea rNH 0.998   1.012 0.014 4 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.528 0.014 3 9
C2H Ethynyl radical rCH 1.047   1.061 0.015 1 3
SiH3F monofluorosilane rSiH 1.476   1.491 0.015 1 3
CH3CH2CHO Propanal rCC 1.509   1.524 0.015 2 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.559 0.015 3 4
C7H16 heptane rCC 1.534   1.549 0.015 1 2
CH Methylidyne rCH 1.120   1.136 0.016 1 2
C5H8 Cyclopentene rCC 1.518   1.534 0.016 2 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.551 0.016 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.534 0.016 3 7
CH3COCl Acetyl Chloride rC=O 1.187   1.204 0.017 1 3
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.488 0.017 1 5
C4H10O Methyl propyl ether rCC 1.530   1.548 0.018 5 13
C4H10O Ethoxy ethane rCC 1.517   1.535 0.018 2 4
SiH4 Silane rSiH 1.480 ±0.000 1.498 0.018 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.488 0.018 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.549 0.018 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.491 0.018 1 3
C6H8 1,3-Cyclohexadiene rCC 1.466   1.484 0.018 2 3
N(CH3)3 Trimethylamine rCH 1.088   1.106 0.018 2 5
C10H8 naphthalene rC:C 1.410   1.429 0.019 2 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.369 0.019 1 4
C2H2 Acetylene rC#C 1.203   1.222 0.019 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.346 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.495 0.020 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.370 0.020 3 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.556 0.020 1 2
C4H10O Methyl propyl ether rCC 1.516   1.536 0.020 10 13
CH3CH2CHO Propanal rCC 1.523   1.544 0.021 1 2
CCl2O Phosgene rC=O 1.177   1.197 0.021 1 2
CH2NN diazomethane rN=N 1.139   1.160 0.021 2 3
C4H4N2 Pyridazine rCH 1.064   1.085 0.021 1 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.551 0.021 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.367 0.022 1 2
BeH beryllium monohydride rBeH 1.343   1.364 0.022 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.534 0.022 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.392 0.022 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.677 0.022 1 2
BeF Beryllium monofluoride rBeF 1.361   1.383 0.022 1 2
P2H4 H2PPH2 rPH 1.417   1.441 0.024 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.495 0.024 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.353 0.024 1 7
P2H4 H2PPH2 rPH 1.414   1.438 0.024 1 4
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
C4H6O Cyclobutanone rCC 1.556   1.581 0.025 3 5
NH Imidogen rNH 1.036   1.062 0.026 1 2
C5H8 Spiropentane rCC 1.470   1.496 0.026 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.502 0.026 5 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.550 0.026 1 3
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.542 0.026 10 13
AsH3 Arsine rHAs 1.511 ±0.000 1.537 0.027 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.520 0.027 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.532 0.027 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.497 0.027 1 3
HO2 Hydroperoxy radical rOH 0.971   0.998 0.027 1 3
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
C3H4O Cyclopropanone rCC 1.575   1.603 0.028 3 4
H2Se Hydrogen selenide rHSe 1.460   1.488 0.028 1 2
C2 Carbon diatomic rC=C 1.243   1.271 0.029 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.557 0.029 1 3
SiH+ silicon monohydride cation rHSi 1.504   1.533 0.029 1 2
C3H6 Cyclopropane rCC 1.501   1.530 0.029 1 2
MgOH magnesium hydroxide rOH 0.940   0.969 0.029 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.539 0.030 2 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.457 0.031 1 2
H2O Water rOH 0.958 ±0.000 0.989 0.031 1 2
ClCN chlorocyanogen rC#N 1.161   1.192 0.031 2 3
C5H10 2-Pentene, (Z)- rCC 1.490   1.522 0.032 8 14
C4H6 Methylenecyclopropane rCC 1.457   1.489 0.032 2 5
PH phosphorus monohydride rPH 1.422   1.455 0.033 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.530 0.033 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.091 0.033 12 13
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.199 0.033 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.252 0.033 1 4
HClO4 perchloric acid rHO 0.980   1.013 0.033 3 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.599 0.034 3 4
GeH germylidene rHGe 1.588   1.623 0.035 1 2
BO boron monoxide rB=O 1.205   1.240 0.035 1 2
OCSe Carbonyl selenide rC=O 1.159   1.194 0.035 1 2
CH2CO Ketene rC=O 1.162   1.198 0.036 2 3
HS Mercapto radical rSH 1.341   1.377 0.036 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.450 0.036 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.434 0.036 1 3
DS Mercapto-d rSD 1.341   1.377 0.036 1 2
CH2NN diazomethane rC=N 1.300   1.336 0.036 1 2
C4H6 Cyclobutene rCC 1.517   1.553 0.036 1 3
DO Hydroxyl-d rDO 0.970   1.006 0.036 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.587 0.036 3 6
OH Hydroxyl radical rOH 0.970   1.006 0.036 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.746 0.037 1 3
SiH Silylidyne rSiH 1.520   1.558 0.037 1 2
BF3 Borane, trifluoro- rBF 1.307   1.345 0.038 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.366 0.038 2 6
CN- cyanide anion rC#N 1.177 ±0.004 1.215 0.038 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.314 0.039 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.314 0.039 1 2
C6H5OCH3 Anisole rCO 1.433   1.473 0.040 7 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.232 0.040 2 4
MgH magnesium monohydride rMgH 1.730   1.770 0.040 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.524 0.040 4 11
C6H5OH phenol rCO 1.364   1.405 0.041 1 7
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.092 0.041 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.333 0.041 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.357 0.041 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.959 0.042 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.959 0.042 1 2
HNCO Isocyanic acid rC=O 1.164   1.206 0.042 3 4
HOBr Hypobromous acid rOH 0.961   1.003 0.042 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.735 0.043 1 2
BS boron sulfide rBS 1.609   1.652 0.043 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.171 0.043 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.696 0.044 1 2
C4H6O Cyclobutanone rCC 1.527   1.572 0.045 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.313 0.046 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.977 0.047 2 3
CP Carbon monophosphide rC#P 1.562   1.609 0.047 1 2
AlH aluminum monohydride rAlH 1.648   1.695 0.047 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.479 0.047 4 6
HI Hydrogen iodide rHI 1.609 ±0.000 1.657 0.048 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.822 0.048 1 3
SiF4 Silicon tetrafluoride rSiF 1.554   1.603 0.049 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.546 0.049 1 2
CH3OCHO methyl formate rCO 1.334   1.385 0.051 2 3
F2 Fluorine diatomic rFF 1.412   1.463 0.051 1 2
N2 Nitrogen diatomic rN#N 1.098   1.149 0.051 1 2
BeS beryllium sulfide rBe=S 1.742   1.794 0.052 1 2
CH3ONO Methyl nitrite rCO 1.437   1.489 0.052 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.467 0.052 3 4
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.401 0.053 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.631 0.054 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.644 0.054 1 2
SiF silicon monofluoride rSiF 1.604   1.659 0.054 1 2
C4H10O Methyl propyl ether rCO 1.413   1.467 0.054 1 9
CF Fluoromethylidyne rCF 1.276   1.331 0.054 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.942 0.055 1 2
CH3OCHO methyl formate rCO 1.437   1.492 0.055 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.930 0.055 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.467 0.056 1 2
C3O2 Carbon suboxide rC=O 1.146   1.203 0.057 2 4
C3H3NO Oxazole rCO 1.357   1.414 0.057 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.652 0.057 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.480 0.058 5 14
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.364 0.059 2 4
C4H10O Ethoxy ethane rCO 1.411   1.471 0.060 1 2
AlS Aluminum sulfide rAlS 2.029   2.090 0.061 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.278 0.061 2 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.871 0.061 1 3
SiH3F monofluorosilane rSiF 1.595   1.656 0.061 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.478 0.062 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.569 0.062 1 2
C4H10O Methyl propyl ether rCO 1.408   1.472 0.064 9 10
H2CS Thioformaldehyde rC=S 1.611   1.676 0.065 1 2
BeCl beryllium monochloride rBeCl 1.797   1.864 0.066 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.010 0.068 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.204 0.068 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.451 0.069 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.745 0.069 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.423 0.070 5 10
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.538 0.071 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.996 0.071 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.251 0.071 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.718 0.072 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.243 0.072 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.997 0.073 1 3
PO Phosphorus monoxide rP=O 1.476   1.549 0.073 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.434 0.073 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.607 0.073 1 2
BeO beryllium oxide rBe=O 1.331   1.404 0.073 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.008 0.074 1 2
NO+ nitric oxide cation rN=O 1.066   1.140 0.074 1 2
HO2 Hydroperoxy radical rOO 1.331   1.405 0.075 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.836 0.077 1 2
IF Iodine monofluoride rFI 1.910   1.987 0.077 1 2
NF nitrogen fluoride rNF 1.317   1.394 0.077 1 2
SiC silicon monocarbide rC-Si 1.722   1.800 0.078 1 2
CS carbon monosulfide rC#S 1.535   1.613 0.078 1 2
PF phosphorus monofluoride rFP 1.593   1.671 0.078 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.581 0.079 1 2
MgS magnesium sulfide rMgS 2.143   2.224 0.081 1 2
AlC Aluminum carbide rC=Al 1.955   2.036 0.081 1 2
HOBr Hypobromous acid rBrO 1.834   1.916 0.082 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.286 0.084 2 4
BrO Bromine monoxide rOBr 1.718   1.802 0.084 1 2
OH- hydroxide anion rOH 0.964   1.049 0.085 1 2
SF Monosulfur monofluoride rSF 1.599   1.685 0.085 1 2
AlN Aluminum nitride rN#Al 1.786   1.872 0.085 1 2
CH3ONO Methyl nitrite rNO 1.398   1.484 0.086 2 6
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.693 0.086 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.685 0.089 1 3
F2O Difluorine monoxide rFO 1.405   1.494 0.089 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.167 0.090 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.811 0.090 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.779 0.090 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.274 0.092 6 7
CH2O2 Dioxirane rCO 1.388 ±0.004 1.481 0.093 1 4
AlO Aluminum monoxide rAlO 1.618   1.712 0.094 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.816 0.096 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.614 0.098 4 5
HNO3 Nitric acid rNO 1.406   1.504 0.098 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.811 0.099 2 6
LiCl lithium chloride rLiCl 2.021 ±0.000 2.120 0.099 1 2
ClCN chlorocyanogen rCCl 1.629   1.728 0.099 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.878 0.101 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.905 0.101 8 9
CH3NO3 Methyl nitrate rNO 1.402   1.503 0.101 1 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.244 0.102 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.602 0.102 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.612 0.102 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.909 0.105 5 8
KF Potassium Fluoride rKF 2.171 ±0.000 2.278 0.107 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.550 0.107 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.828 0.108 2 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.704 0.108 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.575 0.109 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.085 0.109 1 2
MgCl magnesium monochloride rMgCl 2.199   2.311 0.112 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.876 0.113 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.664 0.119 1 4
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.385 0.121 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.534 0.121 1 2
Li2 Lithium diatomic rLiLi 2.673   2.794 0.121 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.912 0.122 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.663 0.124 1 5
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.736 0.125 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.054 0.125 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.711 0.125 1 3
SO Sulfur monoxide rS=O 1.481   1.607 0.126 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.758 0.129 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.669 0.139 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.563 0.139 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.382 0.140 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.167 0.147 1 3
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.580 0.149 1 2
HOCl hypochlorous acid rClO 1.691   1.842 0.151 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.186 0.153 1 4
PN Phosphorus mononitride rP#N 1.491   1.645 0.154 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.287 0.157 1 2
CCl2O Phosgene rCCl 1.737   1.894 0.158 2 3
PO- phosphorus monoxide anion rOP 1.540   1.698 0.158 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.920 0.158 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.212 0.161 1 2
Si2 Silicon diatomic rSiSi 2.246   2.413 0.167 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.918 0.171 1 3
FO Oxygen monofluoride rFO 1.354   1.526 0.171 1 2
As2 Arsenic diatomic rAs#As 2.103   2.281 0.179 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.594 0.180 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.183 0.181 1 2
CCl2 dichloromethylene rCCl 1.711   1.895 0.183 1 2
O2 Oxygen diatomic rO=O 1.208   1.392 0.184 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.626 0.186 1 2
P2 Phosphorus diatomic rP#P 1.893   2.080 0.186 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.587 0.187 2 3
PS phosphorus sulfide rP=S 1.900   2.089 0.189 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.254 0.193 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.600 0.196 1 4
CCl carbon monochloride rCCl 1.649   1.855 0.206 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.874 0.207 1 2
SCl sulfur monochloride rSCl 1.975   2.182 0.207 1 2
Br2 Bromine diatomic rBrBr 2.281   2.489 0.208 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.379 0.213 1 2
SSO Disulfur monoxide rS=O 1.456   1.671 0.215 1 2
CH3COCl Acetyl Chloride rCCl 1.798   2.019 0.221 1 4
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.690 0.221 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.543 0.222 1 2
SSO Disulfur monoxide rS=S 1.884   2.108 0.224 2 3
As4 Arsenic tetramer rAsAs 2.435   2.665 0.230 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.357 0.233 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.369 0.233 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.256 0.236 1 2
PCl phosphorus chloride rPCl 2.018   2.255 0.237 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.213 0.246 1 2
I2 Iodine diatomic rII 2.665   2.918 0.252 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.898 0.257 1 3
CaCl calcium monochloride rClCa 2.437   2.700 0.263 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.257 0.269 1 2
S2 Sulfur diatomic rS=S 1.889   2.162 0.273 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.891 0.293 1 2
C3H3NO Oxazole rCH 1.075   1.430 0.355 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.403 0.363 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.257 0.366 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.467 0.380 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 2.180 0.467 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 2.357 0.754 1 3
488 molecules.