National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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=FULL/6-31G**

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
CuO Copper Monoxide rCuO 1.724 ±0.000 1.599 -0.126 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.638 -0.107 1 2
CuH Copper monohydride rCuH 1.463   1.369 -0.094 1 2
PS phosphorus sulfide rP=S 1.900   1.820 -0.080 1 2
Si2 Silicon diatomic rSiSi 2.246   2.166 -0.080 1 2
LiO lithium oxide rLiO 1.688   1.613 -0.075 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.983 -0.069 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.521 -0.055 11 15
C6H6 Fulvene rCH 1.130 ±0.030 1.081 -0.049 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.512 -0.048 3 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.732 -0.044 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.085 -0.041 3 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.496 -0.040 1 5
SiN Silicon nitride rSiN 1.575   1.536 -0.039 1 2
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
C2H Ethynyl radical rC#C 1.217   1.180 -0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.464 -0.033 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.439 -0.033 6 8
CP Carbon monophosphide rC#P 1.562   1.530 -0.033 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.528 -0.033 1 5
C2H2O2 Ethanedial rCH 1.132   1.100 -0.032 1 3
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.215 -0.031 1 2
C6H5OCH3 Anisole rCO 1.399   1.370 -0.029 1 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.898 -0.028 1 2
C7H16 heptane rCH 1.121 ±0.007 1.093 -0.028 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.085 -0.027 1 5
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.447 -0.026 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.089 -0.026 2 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.509 -0.025 1 2
HS+ sulfur monohydride cation rSH 1.374   1.349 -0.025 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.086 -0.025 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.450 -0.025 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.267 -0.025 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.353 -0.024 5 7
N(CH3)3 Trimethylamine rCH 1.109   1.088 -0.021 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.085 -0.020 2 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.493 -0.020 9 10
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.510 -0.020 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.511 -0.019 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.512 -0.019 1 2
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
C3H8O2 1,3-Propanediol rOH 0.980   0.963 -0.017 6 8
LiOH lithium hydroxide rOH 0.969   0.953 -0.017 1 3
C5H8 Ethenylcyclopropane rCH 1.099   1.083 -0.016 1 6
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
MgO magnesium oxide rMgO 1.749   1.733 -0.016 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.531 -0.015 1 2
CH3ONO Methyl nitrite rCH 1.102   1.087 -0.015 1 4
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.460 -0.015 3 4
SiC silicon monocarbide rCSi 1.722   1.708 -0.014 1 2
H2Se Hydrogen selenide rSeH 1.460   1.446 -0.014 1 2
C3H6O Propylene oxide rCC 1.513   1.499 -0.014 2 6
HCl+ hydrogen chloride cation rHCl 1.315   1.301 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.090 -0.013 1 3
C2H2O2 Ethanedial rCC 1.526   1.513 -0.013 1 2
C6H5OCH3 Anisole rCO 1.433   1.420 -0.013 7 8
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.103 -0.013 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
CH2 Methylene rCH 1.085   1.073 -0.012 1 2
CH3CH2CHO Propanal rCH 1.105   1.093 -0.012 2 8
CH2CHCl Ethene, chloro- rCH 1.090   1.078 -0.012 1 4
CH3CH2OH Ethanol rCH 1.098   1.087 -0.011 1 6
P2H4 H2PPH2 rPH 1.417   1.406 -0.011 1 3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.497 -0.011 2 6
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
HBr hydrogen bromide rHBr 1.414 ±0.000 1.404 -0.010 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.502 -0.010 2 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.461 -0.010 1 2
C7H16 heptane rCC 1.534   1.524 -0.010 1 2
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.081 -0.010 3 9
GeH germylidene rGeH 1.588   1.578 -0.010 1 2
P2H4 H2PPH2 rPH 1.414   1.404 -0.010 1 4
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.077 -0.010 11 12
AsH3 Arsine rAsH 1.511 ±0.000 1.501 -0.010 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.080 -0.010 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.534 -0.010 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.090 -0.010 3 6
BN boron nitride rB=N 1.325   1.316 -0.009 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.086 -0.009 5 8
CH3CHO Acetaldehyde rCH 1.114   1.105 -0.009 1 4
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.083 -0.009 2 7
C3H8O2 Methane, dimethoxy- rCO 1.432   1.423 -0.009 4 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.781 -0.009 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.089 -0.009 3 7
OCSe Carbonyl selenide rC=Se 1.709   1.700 -0.009 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.515 -0.009 1 3
CH3CH2CHO Propanal rCH 1.096   1.087 -0.009 1 5
C6H6 Fulvene rCC 1.476 ±0.008 1.467 -0.009 5 6
C3H4O Cyclopropanone rCC 1.575   1.566 -0.009 3 4
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.528 -0.008 1 2
CH3NC methyl isocyanide rCH 1.094   1.086 -0.008 1 4
CH3CCH propyne rCH 1.096   1.088 -0.008 1 5
SiH+ silicon monohydride cation rSiH 1.504   1.496 -0.008 1 2
CH3OCHO methyl formate rCH 1.101   1.093 -0.008 3 8
C3H7SH 1-Propanethiol rCC 1.529   1.521 -0.008 7 10
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.557 -0.008 3 4
CH2CO Ketene rCH 1.083   1.075 -0.008 1 4
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
CH3ONO Methyl nitrite rCH 1.090   1.082 -0.008 1 3
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.523 -0.008 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.081 -0.007 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.091 -0.007 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.473 -0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C4H6O Cyclobutanone rCC 1.556   1.549 -0.007 3 5
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.090 -0.007 5 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.079 -0.007 3 7
NH4+ ammonium cation rHN 1.029 ±0.000 1.022 -0.007 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.076 -0.007 5 6
C3H4N2 1H-Pyrazole rCH 1.082   1.075 -0.007 1 2
SiH3F monofluorosilane rSiH 1.476   1.469 -0.007 1 3
HS Mercapto radical rSH 1.341   1.334 -0.007 1 2
PH phosphorus monohydride rPH 1.422   1.416 -0.007 1 2
C4H10O Ethoxy ethane rCC 1.517   1.511 -0.006 2 4
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.268 -0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.268 -0.006 1 2
DS Mercapto-d rSD 1.341   1.334 -0.006 1 2
C4H6 Cyclobutene rCC 1.517   1.511 -0.006 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.508 -0.006 1 4
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.096 -0.006 1 6
BH3 boron trihydride rBH 1.190   1.184 -0.006 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
BCl boron monochloride rBCl 1.719 ±0.000 1.714 -0.006 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.076 -0.005 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.087 -0.005 4 11
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.075 -0.005 3 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.459 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
HO2 Hydroperoxy radical rOO 1.331   1.325 -0.005 1 2
C3H8 Propane rCH 1.096   1.091 -0.005 1 4
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.085 -0.005 1 2
BH Boron monohydride rBH 1.232   1.227 -0.005 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.094 -0.005 1 6
C6H8 1,4-Cyclohexadiene rCH 1.100   1.095 -0.005 1 11
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.094 -0.005 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.087 -0.005 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.085 -0.005 2 5
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.456 -0.004 1 2
PO Phosphorus monoxide rP=O 1.476   1.472 -0.004 1 2
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.422 -0.004 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.466 -0.004 1 3
HS- mercapto anion rSH 1.343   1.339 -0.004 1 2
C4H6 Cyclobutene rCH 1.094   1.090 -0.004 3 7
C4H8 cyclobutane rCH 1.093   1.089 -0.004 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 8
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.084 -0.004 5 6
C4H10O Ethoxy ethane rCH 1.092   1.088 -0.004 4 10
CH3ONO Methyl nitrite rNO 1.398   1.394 -0.004 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.086 -0.004 2 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.524 -0.004 1 3
CH Methylidyne rCH 1.120   1.116 -0.004 1 2
CH3OCHO methyl formate rCH 1.086   1.083 -0.003 1 5
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.760 -0.003 1 3
C4H10O Ethoxy ethane rCH 1.090   1.087 -0.003 4 12
C4H10O Propane, 2-methoxy- rCH 1.095   1.092 -0.003 1 2
C2H5N Aziridine rCH 1.083   1.080 -0.003 3 5
C4H10O Ethoxy ethane rCH 1.100   1.097 -0.003 2 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.089 -0.003 1 2
HClO4 perchloric acid rOH 0.980   0.977 -0.003 3 6
BeH beryllium monohydride rBeH 1.343   1.340 -0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.097 -0.003 3 8
C5H8 Ethenylcyclopropane rCC 1.475   1.472 -0.003 1 2
C4H8 cyclobutane rCH 1.091   1.088 -0.003 1 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.089 -0.003 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.088 -0.003 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.081 -0.003 2 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.089 -0.003 3 6
C2H5N Aziridine rCH 1.084   1.081 -0.003 3 6
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
CH2NN diazomethane rCH 1.075   1.072 -0.003 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.087 -0.003 9 11
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.468 -0.002 1 5
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
C4H5N (E)-2-Butenenitrile rCC 1.432   1.430 -0.002 8 10
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.549 -0.002 3 6
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.312 -0.002 1 2
C4H6 Cyclobutene rCH 1.083   1.081 -0.002 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.508 -0.002 2 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.396 -0.002 1 3
As4 Arsenic tetramer rAsAs 2.435   2.433 -0.002 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.413 -0.002 1 2
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.327 -0.002 1 7
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.106 -0.002 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.495 -0.002 1 2
AlH aluminum monohydride rAlH 1.648   1.646 -0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.089 -0.002 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.348 -0.002 1 4
NH Imidogen rNH 1.036   1.035 -0.002 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.773 -0.002 1 2
BeCl beryllium monochloride rBeCl 1.797   1.796 -0.002 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.090 -0.002 5 7
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.087 -0.002 9 10
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.089 -0.001 8 10
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.001 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 4 7
CH3CHO Acetaldehyde rCH 1.086   1.085 -0.001 2 5
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.095 -0.001 1 5
CH3COCl Acetyl Chloride rCCl 1.798   1.797 -0.001 1 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.369 -0.001 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.088 -0.001 4 10
CH2CHCl Ethene, chloro- rCH 1.079   1.078 -0.001 2 5
C3H3NO Oxazole rCH 1.073 ±0.001 1.072 -0.001 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.074 -0.001 2 6
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.326 -0.001 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.369 -0.001 1 5
C3H6 Cyclopropane rCC 1.501   1.500 -0.001 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.941 -0.001 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.079 -0.001 5 11
CHClCCl2 Trichloroethylene rCCl 1.712   1.712 -0.000 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.086 -0.000 1 5
CH3CH2Cl Ethyl chloride rCH 1.086   1.086 -0.000 2 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 -0.000 1 3
CH3CH2OH Ethanol rCH 1.088   1.088 0.000 1 5
CH2CHF Ethene, fluoro- rCH 1.077   1.077 0.000 2 5
CH3NHCH3 Dimethylamine rCH 1.098   1.098 0.000 3 5
CH3CHS Thioacetaldehyde rCH 1.089   1.089 0.000 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.804 0.000 8 9
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.693 0.000 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.085 0.000 2 4
C2H3 vinyl rCH 1.085   1.085 0.000 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.080 0.000 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.464 0.001 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.088 0.001 1 2
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.412 0.001 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.079 0.001 3 8
DO Hydroxyl-d rDO 0.970   0.971 0.002 1 2
CH3ONO Methyl nitrite rCO 1.437   1.439 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.087 0.002 1 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.507 0.002 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.360 0.002 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.088 0.002 1 4
CH3OCHO methyl formate rCO 1.437   1.440 0.003 1 2
CHClCCl2 Trichloroethylene rCCl 1.720   1.723 0.003 2 5
C10H8 naphthalene rC:C 1.410   1.413 0.003 2 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.358 0.003 3 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.089 0.003 3 5
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.220 0.003 2 5
BS boron sulfide rBS 1.609   1.612 0.003 1 2
N3 azide radical rNN 1.181   1.184 0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.921 0.003 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.087 0.003 3 9
NSe Nitrogen monoselenide rN=Se 1.652   1.655 0.004 1 2
B2 Boron diatomic rBB 1.590   1.594 0.004 1 2
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.497 0.004 2 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.766 0.004 1 3
C4H6O Cyclobutanone rCC 1.527   1.531 0.004 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.004 1 2
CCl2 dichloromethylene rCCl 1.711   1.716 0.004 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.782 0.005 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.135 0.005 1 2
HNO3 Nitric acid rNO 1.406   1.411 0.005 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.056 0.005 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.085 0.006 1 9
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.225 0.006 1 4
KF Potassium Fluoride rKF 2.171 ±0.000 2.178 0.006 1 2
MgF Magnesium monofluoride rMgF 1.750   1.756 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 5 8
CCl2O Phosgene rCCl 1.737   1.743 0.006 2 3
C5H8 Spiropentane rCC 1.470   1.477 0.007 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.464 0.007 2 5
ClCN chlorocyanogen rCCl 1.629   1.636 0.007 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
C3H7N Cyclopropylamine rCH 1.080   1.087 0.007 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.423 0.007 1 5
C5H10 2-Pentene, (Z)- rCC 1.490   1.497 0.007 8 14
C4H10O Ethoxy ethane rCO 1.411   1.418 0.007 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.272 0.007 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.324 0.008 1 3
CH3CH2O Ethoxy radical rCH 1.088   1.096 0.008 2 7
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.346 0.009 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.396 0.009 1 4
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
BeS beryllium sulfide rBe=S 1.742   1.750 0.009 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.042 0.009 1 4
CFCl3 Trichloromonofluoromethane rCF 1.345   1.354 0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.934 0.009 1 4
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
C4H10O Propane, 2-methoxy- rCO 1.422   1.432 0.010 5 14
CHBr3 bromoform rCBr 1.924 ±0.005 1.934 0.010 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.234 0.010 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.662 0.010 1 2
HOBr Hypobromous acid rOH 0.961   0.971 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.944 0.010 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.072 0.010 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.417 0.010 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.520 0.011 2 3
CH2NN diazomethane rN=N 1.139   1.150 0.011 2 3
MgOH magnesium hydroxide rOH 0.940   0.951 0.011 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.607 0.011 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.747 0.011 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.758 0.011 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.031 0.011 1 3
CH3OCHO methyl formate rCO 1.334   1.345 0.011 2 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.514 0.012 1 2
LiOH lithium hydroxide rLiO 1.582   1.593 0.012 1 2
NF nitrogen fluoride rNF 1.317   1.329 0.012 1 2
BO boron monoxide rB=O 1.205   1.216 0.012 1 2
CH2NN diazomethane rC=N 1.300   1.312 0.012 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.279 0.012 1 2
AlC Aluminum carbide rC=Al 1.955   1.967 0.012 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.360 0.012 1 2
MgOH magnesium hydroxide rMgO 1.767   1.779 0.012 1 2
CF Fluoromethylidyne rCF 1.276   1.289 0.013 1 2
MgS magnesium sulfide rMgS 2.143   2.155 0.013 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.200 0.013 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.101 0.013 2 5
CCl carbon monochloride rCCl 1.649   1.662 0.013 1 2
GeF Germanium monofluoride rFGe 1.745   1.758 0.013 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.943 0.013 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.415 0.013 1 4
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
C3H5 Allyl radical rCH 1.069   1.083 0.014 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.788 0.014 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.407 0.014 1 2
C2H2 Acetylene rC#C 1.203   1.217 0.014 1 2
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.531 0.015 4 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.826 0.016 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.670 0.016 1 2
BeF Beryllium monofluoride rBeF 1.361   1.378 0.017 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.501 0.017 4 11
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.197 0.017 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
CCl2O Phosgene rC=O 1.177   1.194 0.017 1 2
F2O Difluorine monoxide rFO 1.405   1.423 0.018 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.525 0.018 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.461 0.018 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.210 0.018 2 4
OCSe Carbonyl selenide rC=O 1.159   1.177 0.019 1 2
MgCl magnesium monochloride rMgCl 2.199   2.218 0.019 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.183 0.019 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.190 0.019 1 2
HNCO Isocyanic acid rC=O 1.164   1.183 0.019 3 4
PCl phosphorus chloride rPCl 2.018   2.037 0.019 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.078 0.020 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.222 0.020 2 4
NaH sodium hydride rNaH 1.887 ±0.000 1.906 0.020 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.488 0.021 1 2
SiH3F monofluorosilane rSiF 1.595   1.616 0.021 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.403 0.021 1 4
C2 Carbon diatomic rC=C 1.243   1.264 0.021 1 2
C5H8O Cyclopentanone rCC 1.504   1.526 0.022 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.735 0.022 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.022 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.035 0.022 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.188 0.022 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.280 0.022 1 2
SiF silicon monofluoride rSiF 1.604   1.627 0.022 1 2
ClCN chlorocyanogen rC#N 1.161   1.183 0.023 2 3
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.953 0.023 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.200 0.023 1 2
HOCl hypochlorous acid rClO 1.691   1.714 0.023 1 3
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.784 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.025 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.439 0.025 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.492 0.026 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.616 0.026 1 2
PF phosphorus monofluoride rFP 1.593   1.619 0.027 1 2
Br2 Bromine diatomic rBrBr 2.281   2.308 0.027 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.193 0.027 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.581 0.027 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.623 0.027 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
HOBr Hypobromous acid rBrO 1.834   1.861 0.027 2 3
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.086 0.028 12 13
CH3ONO Methyl nitrite rN=O 1.182   1.210 0.028 6 7
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.693 0.028 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.742 0.028 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.623 0.028 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.165 0.029 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.382 0.029 5 10
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.640 0.030 1 2
AlO Aluminum monoxide rAlO 1.618   1.648 0.030 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.391 0.030 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.642 0.030 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.659 0.031 1 2
S2 Sulfur diatomic rS=S 1.889   1.920 0.031 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.173 0.031 1 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.493 0.031 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
N2 Nitrogen diatomic rN#N 1.098   1.130 0.032 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.445 0.032 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.542 0.033 1 2
BrO Bromine monoxide rOBr 1.718   1.750 0.033 1 2
SSO Disulfur monoxide rS=S 1.884   1.917 0.033 2 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.338 0.033 2 4
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.467 0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.643 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.928 0.037 1 2
NO+ nitric oxide cation rN=O 1.066   1.103 0.037 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.538 0.038 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.623 0.038 1 3
O2 Oxygen diatomic rO=O 1.208   1.246 0.038 1 2
P2 Phosphorus diatomic rP#P 1.893   1.932 0.039 1 2
As2 Arsenic diatomic rAs#As 2.103   2.142 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
NS+ nitrogen sulfide cation rNS 1.440   1.481 0.041 1 2
PO- phosphorus monoxide anion rOP 1.540   1.581 0.041 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.041 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.441 0.041 2 3
SO Sulfur monoxide rS=O 1.481   1.524 0.043 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.064 0.043 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.869 0.044 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.865 0.044 1 2
PN Phosphorus mononitride rP#N 1.491   1.536 0.045 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.450 0.046 1 4
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.735 0.046 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.586 0.047 1 5
SSO Disulfur monoxide rS=O 1.456   1.504 0.048 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.690 0.049 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.131 0.053 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.296 0.054 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.481 0.057 1 2
SF Monosulfur monofluoride rSF 1.599   1.656 0.057 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.671 0.068 1 3
O2+ diatomic oxygen cation rOO 1.116   1.187 0.071 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.741 0.074 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.044 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.680 0.082 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.074 0.098 1 2
Li2 Lithium diatomic rLiLi 2.673   2.773 0.100 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.409 0.108 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.763 0.108 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.112 0.109 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.708 0.114 1 2
CaCl calcium monochloride rClCa 2.437   2.566 0.129 1 2
FO Oxygen monofluoride rFO 1.354   1.506 0.152 1 2
CaO Calcium monoxide rOCa 1.822   2.042 0.220 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.260 0.220 1 3
473 molecules.