National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 B3LYP/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.597 -0.148 1 2
LiO lithium oxide rLiO 1.688   1.557 -0.131 1 2
CuH Copper monohydride rHCu 1.463   1.372 -0.091 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.704 -0.070 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.197 -0.049 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.877 -0.049 1 2
LiOH lithium hydroxide rLiO 1.582   1.537 -0.044 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.731 -0.044 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.429 -0.043 6 8
LiF lithium fluoride rLiF 1.564 ±0.000 1.524 -0.040 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.542 -0.034 11 15
GeF Germanium monofluoride rF-Ge 1.745   1.716 -0.030 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
MgOH magnesium hydroxide rMgO 1.767   1.742 -0.025 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
Si2 Silicon diatomic rSiSi 2.246   2.222 -0.024 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.509 -0.022 1 2
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.541 -0.019 3 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.527 -0.019 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.096 -0.015 3 4
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.353 -0.015 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.522 -0.014 1 5
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.492 -0.014 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.501 -0.013 1 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
CH3COCl Acetyl Chloride rCH 1.105   1.093 -0.012 2 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.078 -0.012 1 3
C6H5OCH3 Anisole rCO 1.399   1.387 -0.012 1 7
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.366 -0.011 5 7
C4H5N (E)-2-Butenenitrile rCC 1.432   1.421 -0.011 8 10
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
CH3COCl Acetyl Chloride rCC 1.506   1.496 -0.010 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.552 -0.009 1 5
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.305 -0.009 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.043 -0.008 1 2
C2H2O2 Ethanedial rCC 1.526   1.519 -0.007 1 2
C2H Ethynyl radical rC#C 1.217   1.209 -0.007 1 2
C4H4N2 Succinonitrile rCC 1.465   1.458 -0.007 1 3
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH3OCHO methyl formate rCH 1.101   1.094 -0.007 3 8
BH+ boron monohydride cation rHB 1.215   1.208 -0.007 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.077 -0.006 5 6
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.114   1.108 -0.006 1 4
C4H10O Methyl propyl ether rCH 1.107   1.102 -0.005 10 11
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
C4H4N2 1,3-Diazine rCH 1.087   1.082 -0.005 1 7
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.093 -0.004 5 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.086 -0.004 1 7
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
C3H6O Propylene oxide rCC 1.513   1.509 -0.004 2 6
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH3NO3 Methyl nitrate rCH 1.095   1.091 -0.004 5 8
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.004 3 4
C5H5N Pyridine rC:C 1.400   1.397 -0.003 2 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
C3H4N2 1H-Imidazole rCH 1.079   1.076 -0.003 7 8
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
C3H4N2 1H-Imidazole rCH 1.078   1.075 -0.002 5 6
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
CH3NC methyl isocyanide rCH 1.094   1.094 -0.000 1 4
C4H10O Methyl propyl ether rCH 1.093   1.093 -0.000 5 6
C3H4 cyclopropene rCH 1.072   1.072 -0.000 2 4
C2H5N Aziridine rCH 1.083   1.083 -0.000 3 5
C3H4 cyclopropene rCH 1.088   1.088 -0.000 1 6
C4H8 cyclobutane rCH 1.093   1.093 -0.000 1 5
C6H5OH phenol rC:C 1.398   1.398 0.000 1 2
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.551 0.000 9 12
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
C4H4N2 1,3-Diazine rCH 1.082   1.083 0.001 2 8
CH3CCH propyne rCH 1.096   1.097 0.001 1 5
MgO magnesium oxide rMgO 1.749   1.750 0.001 1 2
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
C2H2 Acetylene rC#C 1.203   1.204 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.515 0.001 3 9
MgF Magnesium monofluoride rMgF 1.750   1.751 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.514 0.001 9 10
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.482 0.002 1 2
C2H5N Aziridine rCH 1.084   1.086 0.002 3 6
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C4H10O Methyl propyl ether rCH 1.094   1.096 0.002 13 14
C6H5OH phenol rCH 1.084   1.086 0.002 2 9
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.339 0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
C4H10O Methyl propyl ether rCH 1.099   1.101 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
C4H4N2 Succinonitrile rCC 1.561   1.563 0.002 1 2
C3H4O Methylketene rCH 1.083   1.085 0.002 2 5
C4H4N2 1,3-Diazine rC:N 1.350   1.352 0.002 3 5
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
C4H10O Ethoxy ethane rCH 1.092   1.095 0.003 4 10
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.512 0.004 2 6
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C6H12 Cyclohexane rCH 1.093   1.097 0.004 1 13
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.272 0.004 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
C4H10O Methyl propyl ether rCH 1.091   1.095 0.004 5 8
C5H10 2-Pentene, (Z)- rCH 1.092   1.096 0.004 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.341 0.004 3 5
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
ClCN chlorocyanogen rC#N 1.161   1.165 0.005 2 3
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.023 0.005 2 6
C3H7SH 1-Propanethiol rCC 1.529   1.534 0.005 7 10
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3COCl Acetyl Chloride rC=O 1.187   1.192 0.005 1 3
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C4H4N2 1,3-Diazine rCH 1.079   1.085 0.006 3 9
C6H8 1,3-Cyclohexadiene rCC 1.466   1.472 0.006 2 3
C5H5N Pyridine rC:C 1.390   1.396 0.006 3 5
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
C5H8 Cyclopentene rCC 1.518   1.524 0.006 2 4
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.477 0.007 1 5
CH3CH2CHO Propanal rCC 1.509   1.516 0.007 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.336 0.007 1 7
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.098 0.008 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.094 0.008 3 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.744 0.008 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.353 0.008 1 2
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
CH3NH2 methyl amine rCN 1.471 ±0.003 1.479 0.008 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.522 0.008 1 4
CCl2O Phosgene rC=O 1.177   1.185 0.008 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.483 0.008 3 4
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
LiOH lithium hydroxide rOH 0.969   0.978 0.009 1 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.379 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
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
CN Cyano radical rC#N 1.172   1.182 0.010 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.436 0.010 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.360 0.010 1 4
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.337 0.010 1 2
C7H16 heptane rCC 1.534   1.544 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.090 0.011 1 9
CH3NHCH3 Dimethylamine rCH 1.084   1.095 0.011 3 9
LiCl- lithium chloride anion rLiCl 2.180   2.191 0.011 1 2
C3H4O Methylketene rCH 1.083   1.094 0.011 3 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
C3H4O Cyclopropanone rCC 1.575   1.587 0.012 3 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.530 0.012 3 7
C4H10O Methyl propyl ether rCC 1.530   1.542 0.012 5 13
C4H10O Ethoxy ethane rCC 1.517   1.529 0.012 2 4
SiHCl3 Trichlorosilane rSiH 1.464   1.477 0.013 1 2
NH2CONH2 Urea rNH 0.998   1.011 0.013 4 8
C3H8O2 1,3-Propanediol rOH 0.980   0.993 0.013 6 8
CH3CH2CHO Propanal rCC 1.523   1.536 0.013 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.543 0.013 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.545 0.014 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.559 0.015 3 4
C4H10O Methyl propyl ether rCH 1.086   1.101 0.015 1 4
N2 Nitrogen diatomic rN#N 1.098   1.113 0.015 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
C4H10O Methyl propyl ether rCC 1.516   1.532 0.016 10 13
BeH beryllium monohydride rBeH 1.343   1.359 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.259 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.903 0.017 1 2
OCSe Carbonyl selenide rC=O 1.159   1.176 0.017 1 2
BeF Beryllium monofluoride rBeF 1.361   1.378 0.017 1 2
SiH3F monofluorosilane rSiH 1.476   1.493 0.017 1 3
C3O2 Carbon suboxide rC=C 1.251   1.269 0.018 1 2
BH Boron monohydride rBH 1.232   1.250 0.018 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.395 0.018 3 9
C5H8 Cyclobutane, methylene- rCC 1.524   1.542 0.018 1 3
C4H6O Cyclobutanone rCC 1.556   1.574 0.018 3 5
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
NO+ nitric oxide cation rN=O 1.066   1.084 0.019 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.512 0.019 2 3
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.402 0.020 1 5
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.536 0.020 10 13
C3H4N2 1H-Imidazole rCN 1.364   1.384 0.020 8 9
C2H5F fluoroethane rCC 1.505 ±0.007 1.526 0.021 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.511 0.021 8 14
C4H4N2 1,3-Diazine rC:N 1.328   1.350 0.022 2 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.137 0.022 1 2
C5H8 Spiropentane rCC 1.470   1.493 0.023 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.551 0.023 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.558 0.023 1 2
C6H5OH phenol rCO 1.364   1.387 0.023 1 7
CH3CH(NH2)COOH Alanine rCC 1.509   1.533 0.024 2 3
C4H6 Methylenecyclopropane rCC 1.457   1.481 0.024 2 5
C3H6 Cyclopropane rCC 1.501   1.525 0.024 1 2
CH2CO Ketene rC=O 1.162   1.186 0.024 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.216 0.024 2 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.590 0.025 3 4
N3 azide radical rNN 1.181   1.206 0.025 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.498 0.025 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.153 0.025 1 2
C4H6 Cyclobutene rCC 1.517   1.542 0.025 1 3
CH Methylidyne rCH 1.120   1.145 0.025 1 2
C6H5OCH3 Anisole rCO 1.433   1.458 0.025 7 8
NaLi lithium sodium rLiNa 2.889   2.915 0.026 1 2
BN boron nitride rB=N 1.325   1.352 0.027 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.425 0.027 1 3
PH+ phosphorus monohydride cation rHP 1.435   1.462 0.027 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.502 0.027 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.719 0.027 1 2
SH+ sulfur monohydride cation rHS 1.374   1.402 0.028 1 2
BeO beryllium oxide rBe=O 1.331   1.359 0.028 1 2
BeS beryllium sulfide rBe=S 1.742   1.770 0.029 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.099 0.029 1 2
P2H4 H2PPH2 rPH 1.417   1.446 0.029 1 3
P2H4 H2PPH2 rPH 1.414   1.444 0.030 1 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.030 1 2
HNCO Isocyanic acid rC=O 1.164   1.195 0.031 3 4
MgOH magnesium hydroxide rOH 0.940   0.972 0.032 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.741 0.032 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.516 0.032 4 11
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
BO boron monoxide rB=O 1.205   1.237 0.032 1 2
C4H6O Cyclobutanone rCC 1.527   1.560 0.033 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.349 0.033 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.393 0.033 1 2
BF3 Borane, trifluoro- rBF 1.307   1.340 0.033 1 2
HClO4 perchloric acid rHO 0.980   1.013 0.033 3 6
BS boron sulfide rBS 1.609   1.643 0.034 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.585 0.034 3 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
HO2 Hydroperoxy radical rOH 0.971   1.006 0.035 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.546 0.035 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.467 0.035 4 6
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.340 0.035 2 4
H2Se Hydrogen selenide rHSe 1.460   1.496 0.036 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.688 0.036 1 2
GeH germylidene rHGe 1.588   1.625 0.037 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.453 0.038 3 4
CH3OCHO methyl formate rCO 1.334   1.372 0.038 2 3
SiH+ silicon monohydride cation rHSi 1.504   1.543 0.039 1 2
H2O Water rOH 0.958 ±0.000 0.997 0.039 1 2
F2 Fluorine diatomic rFF 1.412   1.451 0.039 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.304 0.039 1 2
MgH magnesium monohydride rMgH 1.730   1.769 0.039 1 2
C4H10O Methyl propyl ether rCO 1.413   1.453 0.040 1 9
NH Imidogen rNH 1.036   1.076 0.040 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.455 0.040 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.388 0.040 1 2
CP Carbon monophosphide rC#P 1.562   1.603 0.041 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.195 0.041 1 2
CH3ONO Methyl nitrite rCO 1.437   1.478 0.041 1 2
C3O2 Carbon suboxide rC=O 1.146   1.187 0.041 2 4
B2 Boron diatomic rBB 1.590   1.631 0.041 1 2
SH Mercapto radical rSH 1.341   1.382 0.041 1 2
PH phosphorus monohydride rPH 1.422   1.464 0.041 1 2
DS Mercapto-d rSD 1.341   1.382 0.042 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.317 0.042 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.317 0.042 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.453 0.042 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.309 0.042 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.492 0.043 1 2
SiH Silylidyne rSiH 1.520   1.563 0.043 1 2
HOBr Hypobromous acid rOH 0.961   1.005 0.044 1 2
CH3OCHO methyl formate rCO 1.437   1.482 0.045 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.462 0.046 1 5
C3H3NO Oxazole rCO 1.357   1.403 0.046 1 5
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.217 0.046 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.921 0.046 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.361 0.047 1 2
C4H10O Ethoxy ethane rCO 1.411   1.458 0.047 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.469 0.047 5 14
CH3ONO Methyl nitrite rN=O 1.182   1.230 0.048 6 7
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.340 0.048 1 2
DO Hydroxyl-d rDO 0.970   1.018 0.048 1 2
H2CS Thioformaldehyde rC=S 1.611   1.659 0.048 1 2
OH Hydroxyl radical rOH 0.970   1.018 0.048 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.651 0.049 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.726 0.050 1 2
AlH aluminum monohydride rAlH 1.648   1.698 0.050 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.404 0.051 5 10
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.558 0.051 1 2
C4H10O Methyl propyl ether rCO 1.408   1.459 0.051 9 10
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.969 0.052 1 2
Li2 Lithium diatomic rLiLi 2.673   2.725 0.052 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.969 0.052 1 2
BeCl beryllium chloride rBeCl 1.797   1.849 0.052 1 2
CF Fluoromethylidyne rCF 1.276   1.328 0.052 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.662 0.052 1 2
SiN Silicon nitride rSiN 1.575   1.628 0.053 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.609 0.055 1 2
AlO Aluminum monoxide rAlO 1.618   1.673 0.055 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.997 0.055 1 2
CS carbon monosulfide rC#S 1.535   1.593 0.058 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.574 0.058 4 5
C3H8O2 Methane, dimethoxy- rCO 1.382   1.441 0.059 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.073 0.059 1 2
PN Phosphorus mononitride rP#N 1.491   1.551 0.060 1 2
As2 Arsenic diatomic rAs#As 2.103   2.163 0.060 1 2
SiF silicon monofluoride rSiF 1.604   1.666 0.062 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.652 0.062 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.639 0.062 1 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.986 0.062 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.669 0.062 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.988 0.063 1 4
AlN Aluminum nitride rN#Al 1.786   1.851 0.064 1 2
SiH3F monofluorosilane rSiF 1.595   1.659 0.065 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.575 0.065 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.088 0.067 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.843 0.069 1 3
F2O Difluorine monoxide rFO 1.405   1.474 0.069 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.510 0.070 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.005 0.071 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.460 0.072 1 4
MgS magnesium sulfide rMgS 2.143   2.214 0.072 1 2
ClCN chlorocyanogen rCCl 1.629   1.703 0.074 1 2
HO2 Hydroperoxy radical rOO 1.331   1.404 0.074 1 2
FO Oxygen monofluoride rFO 1.354   1.430 0.076 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.213 0.077 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.888 0.078 1 3
AlC Aluminum carbide rC=Al 1.955   2.033 0.078 1 2
P2 Phosphorus diatomic rP#P 1.893   1.972 0.079 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.576 0.079 1 2
O2+ diatomic oxygen cation rOO 1.116   1.196 0.079 1 2
NF nitrogen fluoride rNF 1.317   1.397 0.080 1 2
HOBr Hypobromous acid rBrO 1.834   1.914 0.080 2 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.794 0.082 2 6
BCl boron monochloride rBCl 1.719 ±0.000 1.802 0.082 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.841 0.082 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.616 0.082 1 2
Cu2 Copper dimer rCuCu 2.220   2.303 0.083 1 2
HNO3 Nitric acid rNO 1.406   1.490 0.084 1 2
PF phosphorus monofluoride rFP 1.593   1.677 0.084 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.327 0.085 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.345 0.087 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.735 0.089 1 2
CH3ONO Methyl nitrite rNO 1.398   1.487 0.089 2 6
IF Iodine monofluoride rFI 1.910   2.001 0.091 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.263 0.091 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.812 0.092 2 5
O2 Oxygen diatomic rO=O 1.208   1.300 0.093 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.172 0.094 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.497 0.095 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 2.025 0.096 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.902 0.098 8 9
AlS Aluminum sulfide rAlS 2.029   2.127 0.098 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.710 0.098 1 3
PO Phosphorus monoxide rP=O 1.476   1.575 0.099 1 2
MgCl magnesium monochloride rMgCl 2.199   2.299 0.100 1 2
OH- hydroxide anion rOH 0.964   1.064 0.100 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.867 0.103 1 3
SF Monosulfur monofluoride rSF 1.599   1.703 0.104 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.909 0.105 5 8
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.636 0.106 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.798 0.109 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.609 0.109 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.830 0.109 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.279 0.115 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.583 0.117 1 2
P2+ phosphorus dimer cation rPP 1.986   2.105 0.119 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.896 0.119 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.545 0.121 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.911 0.121 1 3
PO- phosphorus monoxide anion rOP 1.540   1.664 0.124 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.753 0.124 1 2
BrO Bromine monoxide rOBr 1.718   1.843 0.125 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.570 0.127 1 2
CCl2O Phosgene rCCl 1.737   1.864 0.128 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.714 0.129 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.795 0.129 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.153 0.133 1 3
PS phosphorus sulfide rP=S 1.900   2.034 0.134 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.680 0.135 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.171 0.138 1 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.553 0.141 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.272 0.142 1 2
SO Sulfur monoxide rS=O 1.481   1.623 0.142 1 2
HOCl hypochlorous acid rClO 1.691   1.834 0.144 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.194 0.144 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.967 0.147 1 2
SSO Disulfur monoxide rS=O 1.456   1.605 0.148 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.316 0.150 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.233 0.152 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.197 0.160 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.923 0.161 1 3
As4 Arsenic tetramer rAsAs 2.435   2.597 0.162 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.594 0.163 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.989 0.164 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.764 0.168 1 2
CCl2 dichloromethylene rCCl 1.711   1.883 0.171 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.233 0.172 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.177 0.175 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.923 0.176 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.976 0.178 1 4
CCl carbon monochloride rCCl 1.649   1.836 0.187 1 2
S2 Sulfur diatomic rS=S 1.889   2.082 0.192 1 2
Br2 Bromine diatomic rBrBr 2.281   2.474 0.193 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.526 0.205 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.817 0.207 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.679 0.210 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.350 0.214 1 2
PCl phosphorus chloride rPCl 2.018   2.234 0.216 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.649 0.235 1 2
I2 Iodine diatomic rII 2.665   2.902 0.237 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.840 0.242 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.642 0.242 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.232 0.244 1 2
SCl sulfur monochloride rSCl 1.975   2.220 0.244 1 2
SSO Disulfur monoxide rS=S 1.884   2.129 0.245 2 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.655 0.251 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.910 0.269 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.165 0.273 1 2
C3H3NO Oxazole rCH 1.075   1.418 0.343 3 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.383 0.343 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.453 0.366 1 2
469 molecules.