National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.102 -0.428 5 13
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
CN Cyano radical rC#N 1.172   1.139 -0.033 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.098 -0.028 3 7
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.470 -0.027 1 2
C2H Ethynyl radical rC#C 1.217   1.191 -0.025 1 2
SiN Silicon nitride rSiN 1.575   1.551 -0.024 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.513 -0.023 1 5
C6H5OCH3 Anisole rCO 1.399   1.377 -0.022 1 7
NH3BF3 Amminetrifluoroboron rBN 1.673   1.654 -0.019 1 2
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
CP Carbon monophosphide rC#P 1.562   1.545 -0.017 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.230 -0.016 1 2
C7H16 heptane rCH 1.121 ±0.007 1.106 -0.015 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.097 -0.015 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.101 -0.014 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.967 -0.013 6 8
LiOH lithium hydroxide rOH 0.969   0.956 -0.013 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.105 -0.012 1 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.519 -0.012 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.012 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.764 -0.011 1 2
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.009 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.096 -0.009 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.101 -0.008 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.097 -0.008 2 5
HF+ hydrogen fluoride cation rHF 1.014   1.008 -0.007 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.528 -0.007 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.466 -0.007 1 3
HeH+ Helium hydride cation rHHe 0.790   0.784 -0.006 1 2
C3H6O Propylene oxide rCC 1.513   1.507 -0.006 2 6
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.325 -0.004 1 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.477 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.100 -0.003 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.317 -0.003 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.078 -0.002 1 2
C2H2O2 Ethanedial rCC 1.526   1.524 -0.002 1 2
CH3ONO Methyl nitrite rCH 1.102   1.100 -0.002 1 4
C6H5OCH3 Anisole rCO 1.433   1.431 -0.002 7 8
CH3CH(NH2)COOH Alanine rCC 1.544   1.542 -0.002 3 4
CH3COCl Acetyl Chloride rCC 1.506   1.504 -0.002 1 2
C7H16 heptane rCC 1.534   1.532 -0.002 1 2
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
NH4+ ammonium cation rHN 1.029 ±0.000 1.027 -0.001 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.931 -0.001 1 2
CH2NH Methanimine rCH 1.103   1.102 -0.001 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.218 0.001 2 5
HClO4 perchloric acid rOH 0.980   0.981 0.001 3 6
HS+ sulfur monohydride cation rSH 1.374   1.375 0.001 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.120 0.001 1 3
CH3CH2CHO Propanal rCH 1.105   1.106 0.001 2 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.974 0.001 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.530 0.001 7 10
CH3NH2 methyl amine rCN 1.471 ±0.003 1.472 0.001 1 2
C8H8 cubane rCH 1.097   1.098 0.001 1 9
C4H8O2 Ethyl acetate rCC 1.508   1.510 0.002 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.092 0.002 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
C6H6 Fulvene rCC 1.476 ±0.008 1.478 0.002 5 6
CH3CH2CH2CH3 Butane rCC 1.531   1.533 0.002 1 2
CH3CH2OH Ethanol rCH 1.098   1.100 0.002 1 6
CH3CH2CHO Propanal rCH 1.115   1.117 0.002 3 10
BN boron nitride rB=N 1.325   1.327 0.002 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.295 0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.117 0.003 1 4
CH3OCHO methyl formate rCH 1.101   1.104 0.003 3 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.539 0.003 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.527 0.003 1 3
C10H8 Azulene rC:C 1.414   1.417 0.003 7 9
CH3CH2CHO Propanal rCC 1.509   1.512 0.003 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.003 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.945 0.003 1 2
CH2 Methylene rCH 1.085   1.088 0.003 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.094 0.003 3 9
CH3NHCH3 Dimethylamine rCH 1.098   1.102 0.004 3 7
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.529 0.004 1 3
CH3NC methyl isocyanide rCH 1.094   1.098 0.004 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.104 0.004 3 6
CH3CH2CHO Propanal rCH 1.096   1.100 0.004 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.106 0.004 1 6
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.096 0.004 2 7
CH2PH Phosphaethene rCH 1.090 ±0.015 1.094 0.004 1 3
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
GeH germylidene rGeH 1.588   1.593 0.005 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.426 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.480 0.005 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.096 0.005 1 2
CH3ONO Methyl nitrite rCH 1.090   1.095 0.005 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.475 0.005 1 3
B2H6 Diborane rBH 1.320   1.325 0.005 1 3
CH2CO Ketene rCH 1.083   1.088 0.005 1 4
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.515 0.005 2 3
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.006 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.101 0.006 1 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.094 0.006 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.103 0.006 5 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.096 0.006 1 4
N3 azide radical rNN 1.181   1.187 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
NH Imidogen rNH 1.036   1.042 0.006 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.571 0.006 3 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.096 0.006 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
CH3NO nitrosomethane rCH 1.094   1.100 0.006 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.104 0.006 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.100 0.007 4 8
H2CSe Selenoformaldehyde rHC 1.090   1.097 0.007 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.658 0.007 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.187 0.007 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.433 0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.101 0.007 4 10
SiH3F monofluorosilane rSiH 1.476   1.483 0.007 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.102 0.007 2 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.351 0.007 2 3
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.007 1 2
SiC silicon monocarbide rCSi 1.722   1.729 0.007 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.106 0.007 1 6
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.925 0.007 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.377 0.008 1 5
C3H8 Propane rCH 1.096   1.104 0.008 1 4
SiH3Cl chlorosilane rSiH 1.475   1.483 0.008 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.107 0.008 2 6
HO2 Hydroperoxy radical rOH 0.971   0.978 0.008 1 3
C4H6 Cyclobutene rCH 1.094   1.102 0.008 3 7
C5H6 Propellane rCC 1.525 ±0.002 1.533 0.008 1 2
NH2F monofluoroamine rNF 1.433   1.441 0.008 1 2
MgO magnesium oxide rMgO 1.749   1.757 0.008 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.090 0.008 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.100 0.008 4 11
BeH beryllium monohydride rBeH 1.343   1.351 0.008 1 2
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
C2H5N Aziridine rCH 1.083   1.091 0.008 3 5
C4H8 cyclobutane rCH 1.093   1.102 0.008 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.761 0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.488 0.009 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.109 0.009 3 8
C2H5N Aziridine rCH 1.084   1.093 0.009 3 6
C4H6 Cyclobutene rCC 1.517   1.526 0.009 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.101 0.009 1 3
CHONH2 formamide rNH 1.001   1.010 0.009 3 6
CH3OCHO methyl formate rCH 1.086   1.095 0.009 1 5
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.100 0.009 2 5
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.424 0.009 1 2
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.105 0.009 1 5
P2H4 Diphosphine rPH 1.417   1.426 0.009 1 3
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
CH3NO nitrosomethane rCH 1.092   1.101 0.009 1 5
C6H5OH phenol rC:C 1.398   1.407 0.009 1 2
CH3ONO Methyl nitrite rNO 1.398   1.407 0.009 2 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.367 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.091 0.009 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.099 0.009 2 7
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.095 0.010 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.336 0.010 1 2
C3H4 cyclopropene rCH 1.088   1.098 0.010 1 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.538 0.010 1 3
HNO3 Nitric acid rNO 1.406   1.416 0.010 1 2
CH Methylidyne rCH 1.120   1.130 0.010 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.360 0.010 1 4
CH3ONO Methyl nitrite rCO 1.437   1.447 0.010 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.515 0.010 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.935 0.010 1 4
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.102 0.010 3 9
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.101 0.011 9 11
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.103 0.011 1 3
C3H7SH 1-Propanethiol rCH 1.090   1.101 0.011 8 10
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.103 0.011 3 6
BH Boron monohydride rBH 1.232   1.243 0.011 1 2
C6H5OH phenol rCH 1.082   1.093 0.011 4 11
C10H8 Azulene rC:C 1.398   1.409 0.011 1 3
CH4 Methane rCH 1.087 ±0.001 1.098 0.011 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.102 0.011 2 6
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.103 0.011 5 7
CH3Br methyl bromide rCBr 1.934 ±0.000 1.945 0.011 1 2
C4H6 Cyclobutene rCH 1.083   1.094 0.011 1 5
CHONH2 formamide rNH 1.001   1.012 0.011 3 5
BH3 boron trihydride rBH 1.190   1.202 0.011 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.563 0.012 3 6
CHBr3 bromoform rCBr 1.924 ±0.005 1.936 0.012 1 3
C10H8 Azulene rCH 1.084   1.096 0.012 4 14
C3H3NO Oxazole rCH 1.075 ±0.001 1.087 0.012 2 6
CH2NN diazomethane rCH 1.075   1.087 0.012 1 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.101 0.012 9 10
C6H5OH phenol rCH 1.084   1.096 0.012 2 9
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.659 0.012 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.098 0.012 2 7
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.098 0.012 1 5
CH3CHO Acetaldehyde rCH 1.086   1.098 0.012 2 5
C2H2 Acetylene rCH 1.063   1.075 0.012 1 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.103 0.012 1 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.087 0.012 4 7
C2H3Cl Ethene, chloro- rCH 1.079   1.091 0.012 2 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.423 0.012 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.101 0.012 4 10
P2H4 Diphosphine rPH 1.414   1.426 0.012 1 4
C6H6 Fulvene rCH 1.080 ±0.005 1.092 0.012 5 11
CH2NN diazomethane rN=N 1.139   1.151 0.012 2 3
CH3NHCH3 Dimethylamine rCH 1.098   1.111 0.013 3 5
HCl+ hydrogen chloride cation rHCl 1.315   1.327 0.013 1 2
HS Mercapto radical rSH 1.341   1.354 0.013 1 2
C10H8 Azulene rCH 1.080   1.092 0.013 9 17
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.086 0.013 5 8
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.527 0.013 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.098 0.013 2 4
DS Mercapto-d rSD 1.341   1.354 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
C10H8 Azulene rC:C 1.405 ±0.001 1.418 0.013 2 9
HS- mercapto anion rSH 1.343   1.356 0.013 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.075 0.013 4 5
CH3COCl Acetyl Chloride rC=O 1.187   1.200 0.013 1 3
PH phosphorus monohydride rPH 1.422   1.435 0.013 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.096 0.013 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.329 0.013 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.506 0.013 2 3
SiH2F2 difluorosilane rSiH 1.462   1.475 0.013 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.288 0.013 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.288 0.013 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.090 0.013 2 5
CH3CH2OH Ethanol rCH 1.088   1.101 0.013 1 5
HCCl Chloromethylene rCCl 1.696 ±0.003 1.710 0.013 1 2
D2 Deuterium diatomic rDD 0.742   0.755 0.013 1 2
H2 Hydrogen diatomic rHH 0.741   0.755 0.013 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.327 0.013 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.362 0.013 1 2
HD Deuterium hydride rDH 0.741   0.755 0.014 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.103 0.014 1 4
HOBr Hypobromous acid rOH 0.961   0.975 0.014 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.665 0.014 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.014 1 3
CH3CCH propyne rCH 1.060   1.074 0.014 3 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.102 0.014 4 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.098 0.014 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.518 0.014 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.709 0.014 1 3
C2H3 vinyl rCH 1.085   1.099 0.014 2 4
SiH Silylidyne rSiH 1.520   1.534 0.014 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.101 0.014 1 2
C3H4 cyclopropene rCH 1.072   1.086 0.014 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.093 0.015 3 8
F2 Fluorine diatomic rFF 1.412   1.427 0.015 1 2
CH3OCHO methyl formate rCO 1.437   1.452 0.015 1 2
C3H4O Cyclopropanone rCC 1.575   1.590 0.015 3 4
C10H8 naphthalene rC:C 1.410   1.425 0.015 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.385 0.015 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.805 0.015 1 3
CH3CH2O Ethoxy radical rCH 1.085   1.100 0.015 1 5
C10H8 Azulene rCH 1.081   1.097 0.015 1 11
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.345 0.016 1 2
C10H8 Azulene rCH 1.083   1.098 0.016 5 15
CH3NHCH3 Dimethylamine rCH 1.084   1.100 0.016 3 9
CH3CH2O Ethoxy radical rCH 1.086   1.102 0.016 1 4
AlH aluminum monohydride rAlH 1.648   1.664 0.016 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.218 0.016 2 4
NH2CONH2 Urea rNH 0.998   1.014 0.017 4 8
CH2CO Ketene rC=O 1.162   1.179 0.017 2 3
F2O Difluorine monoxide rFO 1.405   1.422 0.017 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.784 0.017 1 4
C3H7N Cyclopropylamine rCH 1.080   1.097 0.017 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.405 0.017 1 4
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.729 0.018 1 5
C6H5OH phenol rCO 1.364   1.382 0.018 1 7
CCl2O Phosgene rC=O 1.177   1.194 0.018 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.614 0.018 1 2
C3H6 Cyclopropane rCC 1.501   1.519 0.018 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.363 0.018 2 3
C6H5OH phenol rCH 1.076   1.094 0.018 3 10
BO boron monoxide rB=O 1.205   1.223 0.018 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.710 0.018 1 2
CH3OCHO methyl formate rCO 1.334   1.352 0.018 2 3
NF nitrogen fluoride rNF 1.317   1.335 0.018 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.276 0.018 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.271 0.018 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.780 0.018 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.243 0.019 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.417 0.019 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.695 0.019 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.823 0.019 8 9
CH3CH2OH Ethanol rCH 1.086   1.105 0.019 2 8
HNCO Isocyanic acid rC=O 1.164   1.183 0.019 3 4
C6H6 Fulvene rC=C 1.355 ±0.004 1.374 0.019 3 5
C4H8O2 Ethyl acetate rC=O 1.203   1.223 0.020 2 4
H2CS Thioformaldehyde rC=S 1.611   1.631 0.020 1 2
OCSe Carbonyl selenide rC=O 1.159   1.179 0.020 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.768 0.021 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.203 0.021 6 7
BCl boron monochloride rBCl 1.719 ±0.000 1.741 0.021 1 2
CCl2O Phosgene rCCl 1.737   1.758 0.021 2 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.193 0.021 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.478 0.021 2 5
ClCN chlorocyanogen rCCl 1.629   1.650 0.021 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.428 0.021 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.897 0.022 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.110 0.022 2 7
CH3CH(NH2)COOH Alanine rCC 1.509   1.531 0.022 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.150 0.022 1 2
CCl2 dichloromethylene rCCl 1.711   1.733 0.022 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.799 0.022 1 4
C4H8O2 1,3-Dioxane rCO 1.393   1.416 0.023 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.165 0.023 1 3
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.352 0.024 1 3
CF Fluoromethylidyne rCF 1.276   1.300 0.024 1 2
C10H8 Azulene rC:C 1.377   1.402 0.024 5 7
LiH Lithium Hydride rLiH 1.595 ±0.000 1.619 0.024 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.822 0.024 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.540 0.024 4 5
BS boron sulfide rBS 1.609   1.634 0.024 1 2
C10H8 Azulene rC:C 1.484   1.509 0.025 7 8
HOBr Hypobromous acid rBrO 1.834   1.859 0.025 2 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.290 0.025 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.622 0.026 2 5
O2 Oxygen diatomic rO=O 1.208   1.234 0.026 1 2
CCl carbon monochloride rCCl 1.649   1.676 0.026 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.830 0.026 5 8
CS carbon monosulfide rC#S 1.535   1.561 0.026 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.377 0.026 1 4
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.115 0.027 2 5
AlS Aluminum sulfide rAlS 2.029   2.056 0.027 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.184 0.027 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.580 0.027 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.524 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.027 1 3
BrO Bromine monoxide rOBr 1.718   1.746 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.802 0.028 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.194 0.028 2 3
CH2NN diazomethane rC=N 1.300   1.329 0.029 1 2
C2H2 Acetylene rC#C 1.203   1.232 0.029 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.803 0.029 1 3
C5H8O Cyclopentanone rCC 1.504   1.534 0.030 2 3
ClCN chlorocyanogen rC#N 1.161   1.190 0.030 2 3
NO+ nitric oxide cation rN=O 1.066   1.096 0.031 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.208 0.031 1 2
BF3 Borane, trifluoro- rBF 1.307   1.338 0.031 1 2
B2 Boron diatomic rBB 1.590   1.622 0.032 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.842 0.032 1 3
BeCl beryllium monochloride rBeCl 1.797   1.831 0.033 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.920 0.034 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.034 1 2
N2 Nitrogen diatomic rN#N 1.098   1.132 0.034 1 2
BeS beryllium sulfide rBe=S 1.742   1.776 0.035 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.732 0.035 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.701 0.035 1 2
C2 Carbon diatomic rC=C 1.243   1.278 0.036 1 2
C3O2 Carbon suboxide rC=O 1.146   1.182 0.036 2 4
Si2 Silicon diatomic rSiSi 2.246   2.282 0.036 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.049 0.036 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.202 0.036 1 2
As4 Arsenic tetramer rAsAs 2.435   2.472 0.037 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.758 0.037 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.751 0.037 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.304 0.037 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.677 0.038 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.769 0.038 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.481 0.038 1 2
LiOH lithium hydroxide rLiO 1.582   1.621 0.039 1 2
MgF Magnesium monofluoride rMgF 1.750   1.789 0.039 1 2
GeF Germanium monofluoride rFGe 1.745   1.784 0.039 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.745 0.039 1 2
AlO Aluminum monoxide rAlO 1.618   1.658 0.040 1 2
C3O2 Carbon suboxide rC=C 1.251   1.292 0.041 1 2
MgS magnesium sulfide rMgS 2.143   2.184 0.042 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.096 0.042 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.550 0.043 1 2
Br2 Bromine diatomic rBrBr 2.281   2.324 0.043 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.043 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.180 0.044 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.973 0.044 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.780 0.044 1 2
LiO lithium oxide rLiO 1.688   1.733 0.045 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.657 0.045 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.781 0.045 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.459 0.045 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.623 0.046 1 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.610 0.046 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.142 0.046 1 2
GeO Germanium monoxide rOGe 1.625   1.672 0.047 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.677 0.048 1 2
BeO beryllium oxide rBe=O 1.331   1.379 0.048 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.655 0.048 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.579 0.049 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.061 0.049 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.705 0.049 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.083 0.050 1 4
SCl sulfur monochloride rSCl 1.975   2.026 0.050 1 2
O2+ diatomic oxygen cation rOO 1.116   1.167 0.051 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.102 0.051 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.215 0.051 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.039 0.051 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.706 0.052 1 2
S2 Sulfur diatomic rS=S 1.889   1.941 0.052 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.519 0.052 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.465 0.052 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.743 0.054 1 2
BeF Beryllium monofluoride rBeF 1.361   1.415 0.054 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.589 0.055 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.496 0.056 1 2
PCl phosphorus chloride rPCl 2.018   2.073 0.056 1 2
As2 Arsenic diatomic rAs#As 2.103   2.159 0.057 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.519 0.057 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.653 0.057 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.410 0.057 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.704 0.058 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.950 0.059 1 2
P2 Phosphorus diatomic rP#P 1.893   1.952 0.059 1 2
PS phosphorus sulfide rP=S 1.900   1.959 0.059 1 2
SO Sulfur monoxide rS=O 1.481   1.541 0.060 1 2
SSO Disulfur monoxide rS=S 1.884   1.945 0.061 2 3
PN Phosphorus mononitride rP#N 1.491   1.552 0.061 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.607 0.062 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.123 0.062 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.572 0.062 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.129 0.062 1 2
AlC Aluminum carbide rC=Al 1.955   2.018 0.063 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.888 0.063 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.989 0.063 1 2
SiH3F monofluorosilane rSiF 1.595   1.658 0.064 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.495 0.064 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.123 0.064 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.425 0.064 1 2
PO- phosphorus monoxide anion rOP 1.540   1.605 0.065 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.085 0.065 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.469 0.065 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.606 0.067 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.658 0.068 1 2
PF2 Phosphorus difluoride rPF 1.579   1.647 0.068 1 2
PO Phosphorus monoxide rP=O 1.476   1.544 0.068 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.146 0.068 1 2
SiF silicon monofluoride rSiF 1.604   1.673 0.068 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.239 0.069 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.570 0.070 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.924 0.070 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
PF phosphorus monofluoride rFP 1.593   1.663 0.071 1 2
SSO Disulfur monoxide rS=O 1.456   1.527 0.071 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.575 0.073 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.498 0.074 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.369 0.074 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.207 0.076 1 2
AlN Aluminum nitride rN#Al 1.786   1.865 0.079 1 2
SF Monosulfur monofluoride rSF 1.599   1.680 0.080 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.668 0.083 1 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.551 0.084 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.798 0.085 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.736 0.095 1 3
NaLi lithium sodium rLiNa 2.889   2.993 0.104 1 2
Li2 Lithium diatomic rLiLi 2.673   2.782 0.109 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.717 0.114 1 3
FO Oxygen monofluoride rFO 1.354   1.507 0.153 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.313 0.273 1 3
C4H10O Methyl propyl ether rCH 1.099   1.424 0.325 1 2
465 molecules.