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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.017 -0.203 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.657 -0.088 1 2
LiO lithium oxide rLiO 1.688   1.602 -0.086 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.966 -0.085 1 2
Si2 Silicon diatomic rSiSi 2.246   2.162 -0.084 1 2
CuH Copper monohydride rHCu 1.463   1.412 -0.051 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.529 -0.047 11 15
As4 Arsenic tetramer rAsAs 2.435   2.389 -0.046 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.202 -0.044 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.519 -0.041 3 5
KF Potassium Fluoride rKF 2.171 ±0.000 2.132 -0.039 1 2
C6H5OCH3 Anisole rCO 1.399   1.362 -0.037 1 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.436 -0.036 6 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.890 -0.036 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.495 -0.035 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.741 -0.034 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
As2 Arsenic diatomic rAs#As 2.103   2.072 -0.031 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.348 -0.029 5 7
LiCl- lithium chloride anion rLiCl 2.180   2.151 -0.029 1 2
F2 Fluorine diatomic rFF 1.412   1.388 -0.024 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.538 -0.023 1 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.348 -0.022 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.493 -0.022 4 5
C2H2O2 Ethanedial rCH 1.132   1.110 -0.022 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.144 -0.022 1 2
C7H16 heptane rCH 1.121 ±0.007 1.099 -0.022 1 8
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.494 -0.020 3 9
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.325 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
C6H5OCH3 Anisole rCO 1.433   1.414 -0.019 7 8
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.331 -0.019 1 4
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
C4H5NO 3-Methylisoxazole rCC 1.514   1.495 -0.019 1 8
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.427 -0.018 7 8
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.487 -0.018 1 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.351 -0.017 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.381 -0.017 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.095 -0.016 3 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.201 -0.016 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.497 -0.016 9 10
C5H9N Pentanenitrile rCC 1.478   1.462 -0.016 4 6
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.516 -0.015 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.335 -0.015 3 5
C3H8O2 Methane, dimethoxy- rCO 1.432   1.417 -0.015 4 6
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.091 -0.014 2 5
FO Oxygen monofluoride rFO 1.354   1.341 -0.013 1 2
C2H Ethynyl radical rC#C 1.217   1.204 -0.013 1 2
MgO magnesium oxide rMgO 1.749   1.736 -0.013 1 2
HOBr Hypobromous acid rBrO 1.834   1.821 -0.013 2 3
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.539 -0.012 9 12
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.253 -0.012 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.302 -0.012 1 2
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
C4H4N2 Succinonitrile rCC 1.561   1.549 -0.012 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.334 -0.011 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.698 -0.011 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.681 -0.011 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.931 -0.011 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.079 -0.011 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.160 -0.011 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.208 -0.011 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
CH2NN diazomethane rC=N 1.300   1.290 -0.010 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.319 -0.010 1 7
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.416 -0.010 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.492 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.508 -0.010 3 7
C5H12O Butane, 1-methoxy- rCO 1.415   1.405 -0.010 3 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.465 -0.010 3 4
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.010 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.727 -0.009 1 2
F2O Difluorine monoxide rFO 1.405   1.396 -0.009 1 2
C5H5N Pyridine rC:C 1.400   1.391 -0.009 2 5
C6H6 Fulvene rC=C 1.349 ±0.002 1.340 -0.009 1 2
CH3ONO Methyl nitrite rCH 1.102   1.093 -0.009 1 4
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.766 -0.008 1 3
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
C4H5N (E)-2-Butenenitrile rCC 1.432   1.424 -0.008 8 10
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
C4H10O Methyl propyl ether rCO 1.413   1.405 -0.008 1 9
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.803 -0.007 1 3
C5H8 Cyclopentene rCC 1.518   1.511 -0.007 2 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.752 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.880 -0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
HClO4 perchloric acid rHO 0.980   0.973 -0.007 3 6
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.180 -0.007 1 3
SiN Silicon nitride rSiN 1.575   1.568 -0.007 1 2
BH+ boron monohydride cation rHB 1.215   1.208 -0.007 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.466 -0.007 1 3
C3H6O Propylene oxide rCC 1.513   1.506 -0.007 2 6
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.262 -0.006 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.469 -0.006 1 2
NF nitrogen fluoride rNF 1.317   1.311 -0.006 1 2
CH3ONO Methyl nitrite rNO 1.398   1.392 -0.006 2 6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.502 -0.006 2 6
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
NaLi lithium sodium rLiNa 2.889   2.884 -0.005 1 2
C3H4N2 1H-Imidazole rCN 1.382   1.377 -0.005 1 5
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.311 -0.005 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.406 -0.005 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.095 -0.005 5 11
NO3 Nitrogen trioxide rNO 1.238   1.233 -0.005 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.350 -0.005 3 5
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
O2+ diatomic oxygen cation rOO 1.116   1.111 -0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.262 -0.005 1 2
C3H4O Cyclopropanone rCC 1.575   1.570 -0.005 3 4
C4H4N2 Succinonitrile rCC 1.465   1.460 -0.005 1 3
CH3COCH2CH3 2-Butanone rCC 1.531   1.526 -0.005 3 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.508 -0.004 2 5
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
BrO Bromine monoxide rOBr 1.718   1.714 -0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
C6H8 1,3-Cyclohexadiene rCH 1.090   1.086 -0.004 1 7
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CP Carbon monophosphide rC#P 1.562   1.558 -0.004 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.741 -0.004 1 2
OCSe Carbonyl selenide rC=O 1.159   1.155 -0.004 1 2
PN Phosphorus mononitride rP#N 1.491   1.487 -0.004 1 2
C2H2 Acetylene rC#C 1.203   1.199 -0.004 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.078 -0.004 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.593 -0.003 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.531 -0.003 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.084 -0.003 1 7
CF Fluoromethylidyne rCF 1.276   1.273 -0.003 1 2
C4H10O Methyl propyl ether rCH 1.107   1.104 -0.003 10 11
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.604 -0.003 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.003 2 6
N3 azide radical rNN 1.181   1.179 -0.003 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.140 -0.002 1 3
P2+ phosphorus dimer cation rPP 1.986   1.984 -0.002 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
CN Cyano radical rC#N 1.172   1.169 -0.002 1 2
C6H5OH phenol rC:C 1.398   1.396 -0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.064 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
C6H12 Cyclohexane rCH 1.101   1.099 -0.002 1 7
C7H16 heptane rCC 1.534   1.532 -0.002 1 2
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.035 -0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
CCl2O Phosgene rC=O 1.177   1.175 -0.002 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.013 -0.002 1 2
ClCN chlorocyanogen rC#N 1.161   1.159 -0.002 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.386 -0.002 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.097 -0.001 3 7
C3H4N2 1H-Imidazole rCH 1.079   1.077 -0.001 3 4
SH+ sulfur monohydride cation rHS 1.374   1.373 -0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.094 -0.001 4 9
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.465 -0.001 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.001 1 2
CH3ONO Methyl nitrite rCO 1.437   1.436 -0.001 1 2
O2 Oxygen diatomic rO=O 1.208   1.206 -0.001 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.475 -0.001 5 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.523 -0.001 1 3
BO boron monoxide rB=O 1.205   1.204 -0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.563 -0.001 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
HNO3 Nitric acid rNO 1.406   1.405 -0.001 1 2
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
LiOH lithium hydroxide rLiO 1.582   1.581 -0.000 1 2
CH3COCH2CH3 2-Butanone rCH 1.091   1.091 -0.000 1 6
C3H4N2 1H-Imidazole rCN 1.364   1.364 -0.000 8 9
N2O3 Dinitrogen trioxide rN=O 1.202   1.202 -0.000 2 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.924 -0.000 1 3
C6H5OH phenol rCO 1.364   1.364 -0.000 1 7
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 -0.000 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 -0.000 1 2
CH3OCHO methyl formate rCO 1.437   1.437 -0.000 1 2
CH3OCHO methyl formate rCH 1.101   1.101 -0.000 3 8
C4H10O Methyl propyl ether rCH 1.093   1.093 -0.000 5 6
CH3COCH2CH3 2-Butanone rCH 1.096   1.096 -0.000 1 7
CN- cyanide anion rC#N 1.177 ±0.004 1.177 -0.000 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.093 -0.000 4 10
CH2NN diazomethane rN=N 1.139   1.139 -0.000 2 3
H2CS Thioformaldehyde rC=S 1.611   1.611 -0.000 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.416 0.000 1 5
C4H10O Ethoxy ethane rCO 1.411   1.411 0.000 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.327 0.000 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.443 0.000 1 2
C3H4N2 1H-Imidazole rCN 1.377   1.378 0.000 3 9
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
CH3CH2CHO Propanal rCH 1.115   1.115 0.000 3 10
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.361 0.000 1 2
C2H2O2 Ethanedial rCC 1.526   1.526 0.000 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.471 0.001 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.338 0.001 1 2
BeF Beryllium monofluoride rBeF 1.361   1.362 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C3H7SH 1-Propanethiol rCC 1.529   1.530 0.001 7 10
C3H4N2 1H-Imidazole rCH 1.079   1.080 0.001 7 8
D2 Deuterium diatomic rDD 0.742   0.743 0.001 1 2
CH3CHO Acetaldehyde rCH 1.114   1.115 0.001 1 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.293 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HD Deuterium hydride rDH 0.741   0.743 0.001 1 2
C4H10O Methyl propyl ether rCC 1.530   1.531 0.001 5 13
N2 Nitrogen diatomic rN#N 1.098   1.099 0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
C3H8 Propane rCH 1.096   1.097 0.001 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
C4H6 Cyclobutene rCH 1.083   1.084 0.001 1 5
CH2CO Ketene rC=O 1.162   1.163 0.001 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.450 0.001 1 2
C4H6 Cyclobutene rCH 1.094   1.095 0.001 3 7
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.578 0.001 1 5
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
C4H6 Cyclobutene rCC 1.517   1.519 0.002 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.548 0.002 1 2
C3H4O Methylketene rCH 1.083   1.085 0.002 2 5
BeH beryllium monohydride rBeH 1.343   1.344 0.002 1 2
BH3 boron trihydride rBH 1.190   1.192 0.002 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.533 0.002 1 2
C3H4N2 1H-Imidazole rCH 1.078   1.079 0.002 5 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
BF3 Borane, trifluoro- rBF 1.307   1.309 0.002 1 2
P2 Phosphorus diatomic rP#P 1.893   1.895 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.567 0.002 3 4
CH3ONO Methyl nitrite rN=O 1.182   1.184 0.002 6 7
GeH germylidene rHGe 1.588   1.590 0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.339 0.002 3 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.936 0.002 1 2
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.002 1 2
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
PH+ phosphorus monohydride cation rHP 1.435   1.437 0.002 1 2
AlN Aluminum nitride rN#Al 1.786   1.789 0.002 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.082 0.002 5 11
CH3CH(NH2)COOH Alanine rCC 1.544   1.546 0.002 3 4
C4H10O Methyl propyl ether rCH 1.094   1.096 0.002 13 14
CH2O2 Dioxirane rCH 1.090 ±0.002 1.093 0.003 1 2
C4H10O Ethoxy ethane rCC 1.517   1.520 0.003 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.517 0.003 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.003 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
C6H12 Cyclohexane rCH 1.093   1.096 0.003 1 13
C2H5F fluoroethane rCH 1.095 ±0.007 1.098 0.003 1 4
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
C6H6 Fulvene rCH 1.078 ±0.005 1.081 0.003 3 9
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.473 0.003 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.513 0.003 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.467 0.003 1 2
C4H10O Methyl propyl ether rCH 1.099   1.102 0.003 1 2
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.093 0.003 9 11
C2H5N Aziridine rCH 1.083   1.086 0.003 3 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.003 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
MgF Magnesium monofluoride rMgF 1.750   1.753 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.095 0.003 1 2
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
CH3OCHO methyl formate rCH 1.086   1.090 0.004 1 5
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.196 0.004 2 4
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
HNCO Isocyanic acid rC=O 1.164   1.168 0.004 3 4
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
C4H6O Cyclobutanone rCC 1.556   1.560 0.004 3 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.501 0.004 1 2
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.093 0.004 9 10
SO+ sulfur monoxide cation rO=S 1.424   1.428 0.004 1 2
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
P2H4 H2PPH2 rPH 1.417   1.421 0.004 1 3
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH3CH2Cl Ethyl chloride rCH 1.086   1.091 0.004 2 7
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
C4H10O Propane, 2-methoxy- rCH 1.095   1.099 0.004 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.475 0.005 1 2
SiH3F monofluorosilane rSiF 1.595   1.599 0.005 1 2
C4H10O Methyl propyl ether rCO 1.408   1.413 0.005 9 10
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
CH3OCHO methyl formate rCO 1.334   1.339 0.005 2 3
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
C4H10O Propane, 2-methoxy- rCO 1.422   1.427 0.005 5 14
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
H2Se Hydrogen selenide rHSe 1.460   1.465 0.005 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.171 0.005 2 3
BeS beryllium sulfide rBe=S 1.742   1.747 0.006 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.088 0.006 2 8
MgS magnesium sulfide rMgS 2.143   2.148 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.006 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.095 0.006 1 4
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.727 0.006 1 2
CS carbon monosulfide rC#S 1.535   1.541 0.006 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.660 0.006 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.084 0.006 1 2
ClCN chlorocyanogen rCCl 1.629   1.635 0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.534 0.006 1 3
CH3COCH2CH3 2-Butanone rCH 1.093   1.099 0.006 3 12
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
C4H4N2 1,3-Diazine rC:N 1.328   1.334 0.006 2 6
DO Hydroxyl-d rDO 0.970   0.976 0.006 1 2
SiF silicon monofluoride rSiF 1.604   1.611 0.006 1 2
OH Hydroxyl radical rOH 0.970   0.976 0.006 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.781 0.007 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.115 0.007 1 5
P2H4 H2PPH2 rPH 1.414   1.421 0.007 1 4
PO Phosphorus monoxide rP=O 1.476   1.483 0.007 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.832 0.007 1 2
C4H10O Methyl propyl ether rCC 1.516   1.523 0.007 10 13
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.474 0.008 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.422 0.008 1 2
BS boron sulfide rBS 1.609   1.617 0.008 1 2
AlC Aluminum carbide rC=Al 1.955   1.963 0.008 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.106 0.008 3 5
SF Monosulfur monofluoride rSF 1.599   1.608 0.009 1 2
NH Imidogen rNH 1.036   1.045 0.009 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.661 0.009 1 2
SSO Disulfur monoxide rS=O 1.456   1.465 0.009 1 2
AlO Aluminum monoxide rAlO 1.618   1.627 0.009 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.088 0.009 3 9
C4H6 Methylenecyclopropane rCC 1.457   1.466 0.009 2 5
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.284 0.009 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.009 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.721 0.009 2 6
PH phosphorus monohydride rPH 1.422   1.432 0.010 1 2
C3H4O Methylketene rCH 1.083   1.093 0.010 3 6
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
SH Mercapto radical rSH 1.341   1.351 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
C3H3NO Oxazole rCO 1.357   1.367 0.010 1 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
DS Mercapto-d rSD 1.341   1.351 0.010 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
CH Methylidyne rCH 1.120   1.131 0.011 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.413 0.011 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.565 0.011 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.527 0.011 10 13
C2 Carbon diatomic rC=C 1.243   1.253 0.011 1 2
PS phosphorus sulfide rP=S 1.900   1.911 0.011 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.081 0.011 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.522 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
BH Boron monohydride rBH 1.232   1.244 0.011 1 2
C5H8 Spiropentane rCC 1.470   1.481 0.011 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.658 0.012 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.502 0.012 8 14
HCl+ hydrogen chloride cation rHCl 1.315   1.326 0.012 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
SiH Silylidyne rSiH 1.520   1.532 0.012 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.563 0.012 3 6
Br2 Bromine diatomic rBrBr 2.281   2.293 0.012 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.888 0.013 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.525 0.013 2 3
C4H6O Cyclobutanone rCC 1.527   1.540 0.013 2 3
MgOH magnesium hydroxide rOH 0.940   0.953 0.013 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.272 0.014 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.035 0.014 1 2
AlH aluminum monohydride rAlH 1.648   1.662 0.015 1 2
PO- phosphorus monoxide anion rOP 1.540   1.555 0.015 1 2
MgH magnesium monohydride rMgH 1.730   1.745 0.015 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.643 0.015 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.363 0.015 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.735 0.015 2 5
KBr Potassium Bromide rKBr 2.821 ±0.000 2.836 0.016 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.820 0.016 8 9
SO Sulfur monoxide rS=O 1.481   1.497 0.016 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.550 0.016 1 2
BeCl beryllium chloride rBeCl 1.797   1.813 0.016 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.520 0.016 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.447 0.016 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.601 0.016 1 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.180 0.016 1 2
C4H10O Methyl propyl ether rCH 1.086   1.102 0.016 1 4
CH3CH2OH Ethanol rCH 1.086   1.102 0.016 2 8
C3O2 Carbon suboxide rC=O 1.146   1.162 0.016 2 4
HOCl hypochlorous acid rClO 1.691   1.708 0.017 1 3
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.430 0.017 1 2
AlS Aluminum sulfide rAlS 2.029   2.047 0.018 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.323 0.018 2 4
PF+ phosphorus monofluoride cation rFP 1.500   1.518 0.018 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.154 0.018 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.400 0.018 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.371 0.018 5 10
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.708 0.019 1 2
MgOH magnesium hydroxide rMgO 1.767   1.786 0.019 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.529 0.020 2 3
AlH+ aluminum monohydride cation rHAl 1.602   1.622 0.020 1 2
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.421 0.021 2 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.811 0.021 1 3
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.798 0.021 1 4
KH Potassium hydride rHK 2.243 ±0.001 2.264 0.021 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.785 0.021 1 3
C5H10 2-Pentene, (E)- rCC 1.484   1.505 0.021 4 11
BCl boron monochloride rBCl 1.719 ±0.000 1.741 0.022 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.073 0.022 1 2
MgCl magnesium monochloride rMgCl 2.199   2.222 0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.912 0.023 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.530 0.023 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.953 0.023 2 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.568 0.023 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.634 0.024 1 2
SSO Disulfur monoxide rS=S 1.884   1.908 0.024 2 3
CCl2O Phosgene rCCl 1.737   1.761 0.024 2 3
CCl carbon monochloride rCCl 1.649   1.674 0.025 1 2
PCl phosphorus chloride rPCl 2.018   2.043 0.025 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.059 0.026 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.668 0.027 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.918 0.027 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.831 0.027 5 8
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.431 0.027 1 4
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
SCl sulfur monochloride rSCl 1.975   2.003 0.027 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.694 0.028 1 2
CCl2 dichloromethylene rCCl 1.711   1.739 0.028 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.639 0.028 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.995 0.028 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.049 0.029 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.017 0.029 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
PCl5 Phosphorus pentachloride rPCl 2.124   2.157 0.033 1 5
CH3COCl Acetyl Chloride rCCl 1.798   1.833 0.035 1 4
PCl5 Phosphorus pentachloride rPCl 2.020   2.055 0.035 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.800 0.038 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.644 0.046 1 2
Li2 Lithium diatomic rLiLi 2.673   2.721 0.048 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.025 0.049 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.798 0.051 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.147 0.066 1 2
CaCl calcium monochloride rClCa 2.437   2.520 0.084 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.089 0.086 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.288 0.248 1 3
C3H3NO Oxazole rCH 1.075   1.390 0.315 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.405 0.318 1 2
497 molecules.