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 mPW1PW91/3-21G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.596 -0.148 1 2
LiO lithium oxide rLiO 1.688   1.559 -0.130 1 2
CuH Copper monohydride rHCu 1.463   1.367 -0.096 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.703 -0.071 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.874 -0.052 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.195 -0.051 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.425 -0.047 6 8
ScH Scandium monohydride rHSc 1.775 ±0.000 1.728 -0.047 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
LiOH lithium hydroxide rLiO 1.582   1.538 -0.044 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.534 -0.042 11 15
LiF lithium fluoride rLiF 1.564 ±0.000 1.525 -0.039 1 2
Si2 Silicon diatomic rSiSi 2.246   2.212 -0.034 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.712 -0.033 1 2
C2H2O2 Ethanedial rCH 1.132   1.101 -0.031 1 3
MgOH magnesium hydroxide rMgO 1.767   1.739 -0.028 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.505 -0.026 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.534 -0.026 3 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.087 -0.025 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.522 -0.024 1 2
C5H9N Pentanenitrile rCC 1.478   1.454 -0.024 4 6
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.485 -0.021 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.020 1 8
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.516 -0.020 1 5
C6H5OCH3 Anisole rCO 1.399   1.379 -0.020 1 7
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.350 -0.018 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.488 -0.018 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.544 -0.017 1 5
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.360 -0.017 5 7
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.087 -0.017 1 7
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.095 -0.016 3 4
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.429 -0.016 7 8
C4H5N (E)-2-Butenenitrile rCC 1.432   1.417 -0.015 8 10
N(CH3)3 Trimethylamine rCH 1.109   1.094 -0.015 2 8
C2H2O2 Ethanedial rCC 1.526   1.512 -0.014 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.092 -0.013 2 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.077 -0.013 1 3
C4H4N2 Succinonitrile rCC 1.465   1.453 -0.012 1 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.039 -0.012 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.333 -0.012 2 3
CH2CHCl Ethene, chloro- rCH 1.090   1.079 -0.011 1 4
C3H6O Propylene oxide rCC 1.513   1.502 -0.011 2 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.304 -0.010 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.339 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
BH+ boron monohydride cation rHB 1.215   1.206 -0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
CH3OCHO methyl formate rCH 1.101   1.092 -0.009 3 8
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.543 -0.008 9 12
C4H4N2 Succinonitrile rCC 1.561   1.553 -0.008 1 2
CH3CHO Acetaldehyde rCH 1.114   1.106 -0.008 1 4
C2H Ethynyl radical rC#C 1.217   1.209 -0.008 1 2
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
C5H5N Pyridine rC:C 1.400   1.393 -0.007 2 5
C3H4N2 1H-Pyrazole rCH 1.082   1.076 -0.006 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.081 -0.006 11 12
C4H10O Methyl propyl ether rCH 1.107   1.101 -0.006 10 11
CH2O2 Dioxirane rCH 1.090 ±0.002 1.084 -0.006 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.081 -0.006 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
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.219 -0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.085 -0.005 1 7
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.509 -0.004 9 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.093 -0.004 5 6
C3H4N2 1H-Imidazole rCH 1.079   1.074 -0.004 3 4
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
C3H4N2 1H-Imidazole rCH 1.079   1.075 -0.004 7 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.511 -0.003 3 9
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
C4H6 Cyclobutene rCH 1.083   1.080 -0.003 1 5
C3H4N2 1H-Imidazole rCH 1.078   1.074 -0.003 5 6
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.505 -0.003 2 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
MgF Magnesium monofluoride rMgF 1.750   1.747 -0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
C6H12 Cyclohexane rCH 1.101   1.099 -0.003 1 7
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
C4H4N2 1,3-Diazine rC:N 1.350   1.348 -0.002 3 5
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH3ONO Methyl nitrite rCH 1.090   1.088 -0.002 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
MgO magnesium oxide rMgO 1.749   1.747 -0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.510 -0.002 2 5
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
C3H7SH 1-Propanethiol rCC 1.529   1.528 -0.001 7 10
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.336 -0.001 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.081 -0.001 2 8
C6H6 Fulvene rCH 1.080 ±0.005 1.080 -0.000 5 11
CH3CCH propyne rCH 1.096   1.096 -0.000 1 5
C3H6 Cyclopropane rCH 1.083   1.083 -0.000 1 4
C4H8 cyclobutane rCH 1.093   1.093 -0.000 1 5
C4H8 cyclobutane rCH 1.091   1.091 -0.000 1 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.084 -0.000 2 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 -0.000 1 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C5H8 Cyclopentene rCC 1.518   1.518 0.000 2 4
C6H5OH phenol rCH 1.082   1.082 0.000 4 11
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
C2H2 Acetylene rC#C 1.203   1.203 0.001 1 2
C3H8 Propane rCH 1.096   1.097 0.001 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
C4H10O Ethoxy ethane rCH 1.100   1.101 0.001 2 6
C4H10O Methyl propyl ether rCH 1.099   1.100 0.001 1 2
C2H5N Aziridine rCH 1.084   1.085 0.001 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.091 0.001 9 11
C6H8 1,3-Cyclohexadiene rCC 1.466   1.467 0.001 2 3
CH3OCHO methyl formate rCH 1.086   1.087 0.001 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
C6H5OH phenol rCH 1.084   1.085 0.001 2 9
C4H10O Methyl propyl ether rCH 1.094   1.095 0.001 13 14
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.472 0.001 1 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.737 0.001 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.481 0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.001 2 6
C3H4O Cyclopropanone rCC 1.575   1.577 0.002 3 4
CH3NO3 Methyl nitrate rCH 1.088   1.090 0.002 5 6
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.472 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.428 0.002 1 2
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.091 0.002 9 10
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.339 0.002 3 5
C4H10O Propane, 2-methoxy- rCH 1.095   1.097 0.002 1 2
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
C7H16 heptane rCC 1.534   1.537 0.003 1 2
ClCN chlorocyanogen rC#N 1.161   1.163 0.003 2 3
C4H10O Ethoxy ethane rCH 1.090   1.093 0.003 4 12
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
LiOH lithium hydroxide rOH 0.969   0.972 0.003 1 3
C6H12 Cyclohexane rCH 1.093   1.097 0.003 1 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.478 0.003 3 4
CH2CHCl Ethene, chloro- rCH 1.079   1.082 0.003 2 5
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.333 0.004 1 7
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.096 0.004 3 9
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.272 0.004 1 2
D2 Deuterium diatomic rDD 0.742   0.746 0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.746 0.004 1 2
HD Deuterium hydride rDH 0.741   0.746 0.004 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.501 0.004 1 2
C4H10O Methyl propyl ether rCC 1.530   1.534 0.004 5 13
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
C4H4N2 1,3-Diazine rCH 1.079   1.084 0.005 3 9
CH3COCl Acetyl Chloride rC=O 1.187   1.192 0.005 1 3
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.523 0.005 3 7
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.468 0.005 2 3
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
C4H10O Ethoxy ethane rCC 1.517   1.523 0.006 2 4
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.356 0.006 1 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
CH3CH2Cl Ethyl chloride rCH 1.090   1.097 0.006 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.537 0.007 1 3
CFCl3 Trichloromonofluoromethane rCF 1.345   1.352 0.007 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
CN Cyano radical rC#N 1.172   1.179 0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.543 0.007 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.987 0.007 6 8
C6H5OH phenol rCH 1.076   1.083 0.007 3 10
CCl2O Phosgene rC=O 1.177   1.184 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
C6H6 Fulvene rCC 1.476 ±0.008 1.484 0.008 5 6
CH3CH(NH2)COOH Alanine rCC 1.544   1.552 0.008 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
C4H10O Methyl propyl ether rCC 1.516   1.525 0.009 10 13
CHONH2 formamide rNH 1.001   1.010 0.009 3 6
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
C4H6O Cyclobutanone rCC 1.556   1.567 0.011 3 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.535 0.011 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.230 0.011 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.481 0.011 1 3
C3H4N2 1H-Imidazole rCN 1.377   1.389 0.012 3 9
CHONH2 formamide rNH 1.001   1.013 0.012 3 5
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.476 0.012 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
N2 Nitrogen diatomic rN#N 1.098   1.110 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.529 0.013 10 13
OCSe Carbonyl selenide rC=O 1.159   1.172 0.013 1 2
SiH3Cl chlorosilane rSiH 1.475   1.489 0.014 1 3
C3H4N2 1H-Imidazole rCN 1.382   1.396 0.014 1 5
C4H10O Methyl propyl ether rCH 1.086   1.100 0.014 1 4
C3H4N2 1H-Imidazole rCN 1.364   1.378 0.014 8 9
C2H5F fluoroethane rCC 1.505 ±0.007 1.519 0.014 1 2
NO+ nitric oxide cation rN=O 1.066   1.080 0.014 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.180 0.014 2 3
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
C5H10 2-Pentene, (Z)- rCC 1.490   1.505 0.015 8 14
C2 Carbon diatomic rC=C 1.243   1.258 0.015 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.544 0.016 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.525 0.016 2 3
C3O2 Carbon suboxide rC=C 1.251   1.267 0.016 1 2
C6H5OCH3 Anisole rCO 1.433   1.449 0.016 7 8
C6H5OH phenol rCO 1.364   1.380 0.016 1 7
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.343 0.016 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.496 0.016 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.582 0.017 3 4
C5H8 Spiropentane rCC 1.470   1.487 0.017 1 2
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
SiH3F monofluorosilane rSiH 1.476   1.493 0.017 1 3
C4H4N2 1,3-Diazine rC:N 1.328   1.345 0.017 2 6
C3H6 Cyclopropane rCC 1.501   1.518 0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.018 1 2
C4H4N2 Pyridazine rCH 1.064   1.082 0.018 1 5
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.476 0.019 2 5
C4H6 Cyclobutene rCC 1.517   1.536 0.019 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
LiCl- lithium chloride anion rLiCl 2.180   2.199 0.019 1 2
SH+ sulfur monohydride cation rHS 1.374   1.394 0.019 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.555 0.020 1 2
N3 azide radical rNN 1.181   1.201 0.020 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.712 0.020 1 2
BH Boron monohydride rBH 1.232   1.253 0.020 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.418 0.020 1 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.494 0.021 1 3
CH2CO Ketene rC=O 1.162   1.183 0.021 2 3
BeH beryllium monohydride rBeH 1.343   1.364 0.021 1 2
BN boron nitride rB=N 1.325   1.346 0.021 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.213 0.021 2 4
PH+ phosphorus monohydride cation rHP 1.435   1.457 0.022 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.497 0.022 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.092 0.022 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.151 0.023 1 2
CH Methylidyne rCH 1.120   1.143 0.023 1 2
C4H6O Cyclobutanone rCC 1.527   1.550 0.023 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.734 0.025 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.242 0.025 2 5
C5H10 2-Pentene, (E)- rCC 1.484   1.509 0.025 4 11
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.576 0.025 3 6
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
BeS beryllium sulfide rBe=S 1.742   1.767 0.026 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.458 0.026 4 6
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.342 0.026 1 3
P2H4 H2PPH2 rPH 1.417   1.444 0.027 1 3
MgOH magnesium hydroxide rOH 0.940   0.967 0.027 1 3
P2H4 H2PPH2 rPH 1.414   1.441 0.027 1 4
HClO4 perchloric acid rHO 0.980   1.007 0.027 3 6
HNCO Isocyanic acid rC=O 1.164   1.191 0.027 3 4
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.682 0.028 1 2
F2 Fluorine diatomic rFF 1.412   1.440 0.028 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.444 0.029 3 4
CH3OCHO methyl formate rCO 1.334   1.364 0.030 2 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.294 0.030 1 2
BO boron monoxide rB=O 1.205   1.235 0.030 1 2
BF3 Borane, trifluoro- rBF 1.307   1.337 0.030 1 2
BS boron sulfide rBS 1.609   1.639 0.030 1 2
CH3ONO Methyl nitrite rCO 1.437   1.468 0.031 1 2
C4H10O Methyl propyl ether rCO 1.413   1.444 0.031 1 9
AsH3 Arsine rHAs 1.511 ±0.000 1.542 0.031 1 2
HO2 Hydroperoxy radical rOH 0.971   1.002 0.031 1 3
H2Se Hydrogen selenide rHSe 1.460   1.491 0.031 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.089 0.031 12 13
H2O Water rOH 0.958 ±0.000 0.990 0.032 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.337 0.032 2 4
NH Imidogen rNH 1.036   1.069 0.033 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.920 0.033 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.444 0.033 1 2
CH3OCHO methyl formate rCO 1.437   1.471 0.034 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.188 0.034 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.383 0.035 1 2
GeH germylidene rHGe 1.588   1.623 0.035 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.449 0.035 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.451 0.035 1 5
SH Mercapto radical rSH 1.341   1.376 0.035 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.484 0.035 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.310 0.036 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.310 0.036 1 2
DS Mercapto-d rSD 1.341   1.376 0.036 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.978 0.036 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.541 0.037 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.179 0.037 1 3
C3O2 Carbon suboxide rC=O 1.146   1.183 0.037 2 4
C4H10O Propane, 2-methoxy- rCO 1.422   1.459 0.037 5 14
CP Carbon monophosphide rC#P 1.562   1.599 0.037 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.329 0.037 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.352 0.038 1 2
PH phosphorus monohydride rPH 1.422   1.460 0.038 1 2
HOBr Hypobromous acid rOH 0.961   0.999 0.038 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.640 0.038 1 2
C4H10O Ethoxy ethane rCO 1.411   1.449 0.038 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.914 0.039 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.692 0.040 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.401 0.040 1 2
C3H3NO Oxazole rCO 1.357   1.398 0.040 1 5
H2CS Thioformaldehyde rC=S 1.611   1.651 0.041 1 2
DO Hydroxyl-d rDO 0.970   1.010 0.041 1 2
OH Hydroxyl radical rOH 0.970   1.010 0.041 1 2
MgH magnesium monohydride rMgH 1.730   1.771 0.041 1 2
SiH Silylidyne rSiH 1.520   1.562 0.042 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.395 0.042 5 10
B2 Boron diatomic rBB 1.590   1.632 0.042 1 2
C4H10O Methyl propyl ether rCO 1.408   1.450 0.042 9 10
CH3ONO Methyl nitrite rN=O 1.182   1.225 0.043 6 7
LiH Lithium Hydride rLiH 1.595 ±0.000 1.638 0.043 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.719 0.043 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.973 0.043 2 3
BF Boron monofluoride rBF 1.267 ±0.000 1.310 0.043 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.559 0.043 4 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.246 0.044 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.961 0.044 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.968 0.044 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.552 0.045 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.654 0.045 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.961 0.045 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.970 0.045 1 4
CF Fluoromethylidyne rCF 1.276   1.323 0.047 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.822 0.048 1 3
As2 Arsenic diatomic rAs#As 2.103   2.152 0.049 1 2
SiN Silicon nitride rSiN 1.575   1.625 0.049 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.432 0.050 1 4
AlO Aluminum monoxide rAlO 1.618   1.668 0.050 1 2
AlH aluminum monohydride rAlH 1.648   1.698 0.050 1 2
BeCl beryllium chloride rBeCl 1.797   1.848 0.051 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.187 0.051 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.605 0.051 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.986 0.052 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.066 0.052 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.659 0.052 1 2
CS carbon monosulfide rC#S 1.535   1.588 0.053 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.555 0.053 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.225 0.054 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.631 0.054 1 5
PN Phosphorus mononitride rP#N 1.491   1.546 0.055 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.867 0.057 1 3
F2O Difluorine monoxide rFO 1.405   1.462 0.057 1 2
SiF silicon monofluoride rSiF 1.604   1.662 0.058 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.648 0.058 1 2
HOBr Hypobromous acid rBrO 1.834   1.893 0.059 2 3
ClCN chlorocyanogen rCCl 1.629   1.690 0.061 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.571 0.061 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.502 0.062 1 2
SiH3F monofluorosilane rSiF 1.595   1.657 0.062 1 2
HNO3 Nitric acid rNO 1.406   1.469 0.063 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.451 0.063 1 4
CHClCCl2 Trichloroethylene rCCl 1.712   1.776 0.064 2 6
AlN Aluminum nitride rN#Al 1.786   1.851 0.065 1 2
MgS magnesium sulfide rMgS 2.143   2.208 0.065 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.824 0.065 1 2
FO Oxygen monofluoride rFO 1.354   1.421 0.066 1 2
CH3ONO Methyl nitrite rNO 1.398   1.465 0.067 2 6
O2+ diatomic oxygen cation rOO 1.116   1.184 0.068 1 2
P2 Phosphorus diatomic rP#P 1.893   1.963 0.069 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.241 0.070 1 2
NF nitrogen fluoride rNF 1.317   1.388 0.071 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.473 0.071 1 4
CHClCCl2 Trichloroethylene rCCl 1.720   1.792 0.072 2 5
IF Iodine monofluoride rFI 1.910   1.983 0.073 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.719 0.073 1 2
AlC Aluminum carbide rC=Al 1.955   2.030 0.075 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.095 0.075 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.572 0.075 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.610 0.076 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.796 0.076 1 2
PF phosphorus monofluoride rFP 1.593   1.669 0.077 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.335 0.077 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.883 0.079 8 9
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.057 0.081 1 2
HO2 Hydroperoxy radical rOO 1.331   1.411 0.081 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.845 0.081 1 3
O2 Oxygen diatomic rO=O 1.208   1.289 0.082 1 2
AlS Aluminum sulfide rAlS 2.029   2.112 0.083 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.161 0.084 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.327 0.084 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.889 0.085 5 8
OH- hydroxide anion rOH 0.964   1.049 0.085 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.697 0.086 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 2.015 0.086 1 2
NaLi lithium sodium rLiNa 2.889   2.976 0.087 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.809 0.088 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.778 0.089 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.868 0.091 1 4
SF Monosulfur monofluoride rSF 1.599   1.691 0.091 1 2
PO Phosphorus monoxide rP=O 1.476   1.568 0.092 1 2
Li2 Lithium diatomic rLiLi 2.673   2.766 0.093 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.886 0.096 1 3
MgCl magnesium monochloride rMgCl 2.199   2.297 0.098 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.631 0.101 1 2
P2+ phosphorus dimer cation rPP 1.986   2.088 0.102 1 2
CCl2O Phosgene rCCl 1.737   1.839 0.103 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.603 0.103 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.269 0.105 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.734 0.106 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.575 0.109 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.535 0.111 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.698 0.112 1 3
BrO Bromine monoxide rOBr 1.718   1.830 0.112 1 2
Cu2 Copper dimer rCuCu 2.220   2.333 0.113 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.081 0.114 1 2
PO- phosphorus monoxide anion rOP 1.540   1.654 0.114 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.783 0.117 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.560 0.117 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.139 0.119 1 3
PS phosphorus sulfide rP=S 1.900   2.020 0.120 1 2
HOCl hypochlorous acid rClO 1.691   1.812 0.121 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.667 0.122 1 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.157 0.124 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.179 0.129 1 2
SO Sulfur monoxide rS=O 1.481   1.611 0.130 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.296 0.130 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.544 0.131 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.264 0.133 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.955 0.134 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.897 0.135 1 3
SSO Disulfur monoxide rS=O 1.456   1.594 0.138 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.177 0.140 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.969 0.144 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.225 0.144 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.943 0.145 1 4
As4 Arsenic tetramer rAsAs 2.435   2.580 0.145 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.896 0.149 1 3
CCl2 dichloromethylene rCCl 1.711   1.863 0.152 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.748 0.152 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.585 0.154 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.217 0.156 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.169 0.166 1 2
CCl carbon monochloride rCCl 1.649   1.820 0.171 1 2
S2 Sulfur diatomic rS=S 1.889   2.060 0.171 1 2
Br2 Bromine diatomic rBrBr 2.281   2.452 0.171 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.499 0.178 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.650 0.181 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.308 0.184 1 5
PCl5 Phosphorus pentachloride rPCl 2.020   2.207 0.187 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.803 0.192 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.328 0.192 1 2
PCl phosphorus chloride rPCl 2.018   2.216 0.199 1 2
I2 Iodine diatomic rII 2.665   2.868 0.203 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.808 0.210 1 2
SSO Disulfur monoxide rS=S 1.884   2.100 0.216 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.630 0.216 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.209 0.221 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.624 0.224 2 3
SCl sulfur monochloride rSCl 1.975   2.199 0.224 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.868 0.227 1 3
CaCl calcium monochloride rClCa 2.437   2.667 0.230 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.636 0.232 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.140 0.248 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.369 0.329 1 3
C3H3NO Oxazole rCH 1.075   1.414 0.338 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.444 0.357 1 2
493 molecules.