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 wB97X-D/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.094 -0.436 5 13
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.636 -0.168 8 9
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.636 -0.168 5 8
B2 Boron diatomic rBB 1.590   1.433 -0.157 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.968 -0.110 1 2
Si2 Silicon diatomic rSiSi 2.246   2.140 -0.106 1 2
SiC silicon monocarbide rCSi 1.722   1.642 -0.079 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.121 -0.059 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.462 -0.053 4 5
C5H10 2-Pentene, (E)- rCC 1.576   1.525 -0.051 11 15
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.196 -0.050 1 2
ScH Scandium monohydride rScH 1.775 ±0.000 1.726 -0.050 1 2
CH3ONO Methyl nitrite rNO 1.398   1.351 -0.047 2 6
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
C4H6 Methylenecyclopropane rCC 1.457   1.413 -0.044 2 5
CH3NO3 Methyl nitrate rNO 1.402   1.358 -0.044 1 4
NH2F monofluoroamine rNF 1.433   1.391 -0.042 1 2
C6H5OCH3 Anisole rCO 1.399   1.361 -0.038 1 7
C4H10O Ethoxy ethane rCH 1.100   1.062 -0.038 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.498 -0.038 1 5
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.089 -0.037 3 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.437 -0.035 6 8
KF Potassium Fluoride rKF 2.171 ±0.000 2.136 -0.035 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.564 -0.032 2 5
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.947 -0.029 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.533 -0.028 1 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.439 -0.028 1 2
C4H10O Ethoxy ethane rCH 1.092   1.065 -0.027 4 10
F2O Difluorine monoxide rFO 1.405   1.378 -0.027 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.342 -0.026 1 2
F2 Fluorine diatomic rFF 1.412   1.387 -0.025 1 2
As2 Arsenic diatomic rAs#As 2.103   2.078 -0.025 1 2
C2H2O2 Ethanedial rCH 1.132   1.108 -0.024 1 3
FO Oxygen monofluoride rFO 1.354   1.331 -0.024 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.306 -0.023 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.194 -0.023 2 5
C9H8 Indene rCC 1.415 ±0.170 1.392 -0.023 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.957 -0.023 6 8
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
PO- phosphorus monoxide anion rOP 1.540   1.518 -0.022 1 2
C4H10O Ethoxy ethane rCH 1.090   1.068 -0.022 4 12
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.492 -0.022 3 9
LiO lithium oxide rLiO 1.688   1.666 -0.022 1 2
C4H5NO 3-Methylisoxazole rCC 1.514   1.491 -0.022 1 8
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
P2 Phosphorus diatomic rP#P 1.893   1.872 -0.022 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.393 -0.022 1 2
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.484 -0.021 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.476 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.091 -0.020 3 4
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
CH2NN diazomethane rC=N 1.300   1.280 -0.020 1 2
C6H5OCH3 Anisole rCO 1.433   1.413 -0.020 7 8
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.494 -0.019 9 10
CuH Copper monohydride rCuH 1.463   1.444 -0.019 1 2
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.018 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.332 -0.018 3 5
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
C4H4N2 Succinonitrile rCC 1.561   1.543 -0.018 1 2
HNO3 Nitric acid rNO 1.406   1.388 -0.018 1 2
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.533 -0.018 9 12
CH2NN diazomethane rCH 1.075   1.057 -0.018 1 4
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.458 -0.017 3 4
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.353 -0.017 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.381 -0.017 1 3
CaO Calcium monoxide rOCa 1.822   1.805 -0.017 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
C2H Ethynyl radical rC#C 1.217   1.200 -0.016 1 2
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
BeO beryllium oxide rBe=O 1.331   1.315 -0.016 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.399 -0.016 3 4
C3H8O2 Methane, dimethoxy- rCO 1.432   1.416 -0.016 4 6
D2 Deuterium diatomic rDD 0.742   0.726 -0.015 1 2
HD Deuterium hydride rDH 0.741   0.726 -0.015 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.911 -0.015 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.330 -0.015 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.517 -0.014 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.374 -0.014 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.335 -0.014 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.504 -0.014 3 7
C5H8 Ethenylcyclopropane rCH 1.099   1.085 -0.014 1 6
NSe Nitrogen monoselenide rN=Se 1.652   1.638 -0.013 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.517 -0.013 1 3
C5H5N Pyridine rC:C 1.400   1.387 -0.013 2 5
HF+ hydrogen fluoride cation rHF 1.014   1.001 -0.013 1 2
NF nitrogen fluoride rNF 1.317   1.305 -0.012 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.433 -0.012 7 8
PN Phosphorus mononitride rP#N 1.491   1.479 -0.012 1 2
HClO4 perchloric acid rOH 0.980   0.968 -0.012 3 6
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
O2 Oxygen diatomic rO=O 1.208   1.196 -0.012 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.459 -0.012 1 2
BN boron nitride rB=N 1.325   1.313 -0.012 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.303 -0.011 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.742 -0.011 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.344 -0.011 3 5
C3H6O Propylene oxide rCC 1.513   1.502 -0.011 2 6
ClCN chlorocyanogen rC#N 1.161   1.150 -0.011 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.011 1 2
N3 azide radical rNN 1.181   1.170 -0.011 1 2
OCSe Carbonyl selenide rC=O 1.159   1.148 -0.011 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.176 -0.011 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.515 -0.010 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.340 -0.010 1 4
HOCl hypochlorous acid rOH 0.973 ±0.002 0.963 -0.010 1 2
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.258 -0.010 1 2
C3H3NO Oxazole rCO 1.357 ±0.003 1.347 -0.010 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.496 -0.010 1 2
CN Cyano radical rC#N 1.172   1.162 -0.010 1 2
Cu2 Copper diatomic rCuCu 2.220   2.210 -0.010 1 2
C5H8 Cyclopentene rCC 1.518   1.508 -0.010 2 4
B2H6 Diborane rBH 1.200   1.190 -0.010 1 5
NS+ nitrogen sulfide cation rNS 1.440   1.431 -0.009 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.243 -0.009 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
SiN Silicon nitride rSiN 1.575   1.566 -0.009 1 2
BH+ boron monohydride cation rBH 1.215   1.206 -0.009 1 2
C8H8 cubane rCH 1.097   1.088 -0.009 1 9
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.256 -0.009 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.110 -0.009 1 3
NaLi lithium sodium rLiNa 2.889   2.880 -0.009 1 2
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.087 -0.008 5 8
C3H3NO Oxazole rCO 1.370 ±0.002 1.361 -0.008 1 5
N2O3 Dinitrogen trioxide rN=O 1.142   1.134 -0.008 1 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
CP Carbon monophosphide rC#P 1.562   1.554 -0.008 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.465 -0.008 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.504 -0.008 2 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.669 -0.007 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.195 -0.007 2 4
C6H5OH phenol rC:C 1.398   1.391 -0.007 1 2
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.501 -0.007 2 6
HClO4 perchloric acid rOCl 1.641 ±0.002 1.634 -0.007 1 3
CCl2O Phosgene rC=O 1.177   1.170 -0.007 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.537 -0.007 3 4
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.173 -0.007 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.170 -0.007 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.528 -0.006 1 2
C2H2 Acetylene rC#C 1.203   1.196 -0.006 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.420 -0.006 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.006 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.331 -0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.429 -0.006 1 2
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
PH+ phosphorus monohydride cation rPH 1.435   1.429 -0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.686 -0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.092 -0.005 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.166 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
C4H4N2 Succinonitrile rCC 1.465   1.460 -0.005 1 3
CH2CO Ketene rC=O 1.162   1.157 -0.005 2 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
HS+ sulfur monohydride cation rSH 1.374   1.369 -0.005 1 2
BO boron monoxide rB=O 1.205   1.199 -0.005 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.427 -0.005 8 10
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.519 -0.005 1 3
OH Hydroxyl radical rOH 0.970   0.965 -0.005 1 2
MgO magnesium oxide rMgO 1.749   1.744 -0.005 1 2
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.051 -0.005 6 7
HNCO Isocyanic acid rC=O 1.164   1.159 -0.005 3 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.085 -0.005 1 3
CH3OCHO methyl formate rCO 1.334   1.329 -0.005 2 3
GeO Germanium monoxide rOGe 1.625   1.620 -0.005 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.087 -0.005 1 3
C7H16 heptane rCC 1.534   1.529 -0.005 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.082 -0.005 1 7
H2CS Thioformaldehyde rC=S 1.611   1.606 -0.004 1 2
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
C3H4N2 1H-Pyrazole rCH 1.082   1.078 -0.004 1 2
CS carbon monosulfide rC#S 1.535   1.531 -0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.561 -0.004 3 4
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.439 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.333 -0.004 3 5
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 4
HeH+ Helium hydride cation rHHe 0.790   0.786 -0.004 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.511 -0.004 5 6
C3H4N2 1H-Pyrazole rCH 1.083   1.079 -0.004 5 6
CaH Calcium monohydride rCaH 2.003 ±0.000 1.999 -0.004 1 2
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.094 -0.004 3 7
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
C6H12 Cyclohexane rCH 1.101   1.098 -0.004 1 7
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.325 -0.004 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.206 -0.003 1 6
PS phosphorus sulfide rP=S 1.900   1.897 -0.003 1 2
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.087 -0.003 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.112 -0.003 1 2
C3H7SH 1-Propanethiol rCC 1.529   1.526 -0.003 7 10
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.528 -0.003 1 2
C4H6 Cyclobutene rCC 1.517   1.514 -0.003 1 3
CH2CO Ketene rCH 1.083   1.080 -0.003 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.914 -0.003 1 2
C3H4N2 1H-Pyrazole rCH 1.080   1.077 -0.003 3 4
CH3ONO Methyl nitrite rN=O 1.182   1.179 -0.003 6 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.085 -0.003 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.095 -0.003 2 6
PO2 Phosphorus dioxide rP=O 1.467   1.464 -0.002 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.086 -0.002 5 6
C4H8O2 Ethyl acetate rCO 1.345   1.343 -0.002 2 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.093 -0.002 2 6
C6H5OH phenol rCO 1.364   1.362 -0.002 1 7
HF Hydrogen fluoride rHF 0.917 ±0.000 0.915 -0.002 1 2
BeS beryllium sulfide rBe=S 1.742   1.740 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
C4H8O2 Ethyl acetate rC=O 1.203   1.201 -0.002 2 4
CH2 Methylene rCH 1.085   1.083 -0.002 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.523 -0.002 1 3
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.693 -0.002 1 3
CH3OCHO methyl formate rCH 1.101   1.099 -0.002 3 8
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.928 -0.002 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.551 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
CO Carbon monoxide rC#O 1.128 ±0.000 1.127 -0.001 1 2
C5H5N Pyridine rC:C 1.390   1.389 -0.001 3 5
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.291 -0.001 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.099 -0.001 1 11
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.091 -0.001 4 11
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.191 -0.001 2 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.606 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
C4H6O Cyclobutanone rCC 1.556   1.555 -0.001 3 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.090 -0.001 2 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.513 -0.001 1 4
PO Phosphorus monoxide rP=O 1.476   1.475 -0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 0.000 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
C4H6 Cyclobutene rCH 1.094   1.094 0.000 3 7
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.416 0.000 1 5
DO Hydroxyl-d rDO 0.970   0.970 0.000 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.316 0.000 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.166 0.000 2 3
SiHCl3 Trichlorosilane rSiH 1.464   1.464 0.000 1 2
C3H4O Methylketene rCH 1.083   1.083 0.000 2 5
C2H2O2 Ethanedial rCC 1.526   1.526 0.000 1 2
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
MgS magnesium sulfide rMgS 2.143   2.143 0.000 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.000 1 2
HOBr Hypobromous acid rOH 0.961   0.961 0.000 1 2
P2H4 Diphosphine rPH 1.417   1.417 0.000 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.477 0.001 5 6
CrH Chromium hydride rHCr 1.655 ±0.001 1.656 0.001 1 2
C4H6 Cyclobutene rCH 1.083   1.084 0.001 1 5
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.463 0.001 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
C4H8O2 1,3-Dioxane rCO 1.393   1.394 0.001 1 2
C4H8 cyclobutane rCH 1.091   1.092 0.001 1 6
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.101 0.001 3 8
NH+ imidogen cation rNH 1.070 ±0.001 1.071 0.001 1 2
C10H8 naphthalene rC:C 1.410   1.411 0.001 2 3
AlS Aluminum sulfide rAlS 2.029   2.030 0.001 1 2
C6H5OH phenol rCH 1.082   1.083 0.001 4 11
CH3NO nitrosomethane rCH 1.092   1.093 0.001 1 5
CuF Copper monofluoride rCuF 1.745 ±0.000 1.746 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
P2H4 Diphosphine rPH 1.414   1.416 0.002 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.101 0.002 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
CuO Copper Monoxide rCuO 1.724 ±0.000 1.726 0.002 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.014 0.002 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.511 0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.530 0.002 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
C4H10O Propane, 2-methoxy- rCH 1.095   1.097 0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.269 0.002 1 2
C2H5N Aziridine rCH 1.083   1.085 0.002 3 5
C5H10 2-Pentene, (Z)- rCH 1.092   1.094 0.002 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.092 0.002 8 10
C6H12 Cyclohexane rCH 1.093   1.095 0.002 1 13
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.082 0.002 5 11
C6H5OH phenol rCH 1.084   1.086 0.002 2 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
C3H3NO Oxazole rCH 1.073 ±0.001 1.075 0.002 5 8
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.944 0.002 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.065 0.002 4 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.548 0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.094 0.002 3 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
C4H10O Ethoxy ethane rCC 1.517   1.519 0.002 2 4
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.512 0.002 2 3
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.002 4 7
C4H4N2 1,3-Diazine rC:N 1.328   1.331 0.003 2 6
C3H4 cyclopropene rCH 1.088   1.091 0.003 1 6
CH3CH2Cl Ethyl chloride rCH 1.086   1.089 0.003 2 7
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
MgH+ magnesium monohydride cation rMgH 1.652   1.655 0.003 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.169 0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.744 0.003 1 2
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.878 0.003 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.554 0.003 3 6
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.508 0.003 1 2
CHONH2 formamide rNH 1.001   1.004 0.003 3 6
C6H6 Fulvene rCH 1.078 ±0.005 1.081 0.003 3 9
C4H4N2 1,3-Diazine rCH 1.082   1.085 0.003 2 8
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
BS boron sulfide rBS 1.609   1.613 0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.003 1 3
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.348 0.004 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.004 1 2
NH Imidogen rNH 1.036   1.040 0.004 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
C3H4 cyclopropene rCH 1.072   1.076 0.004 2 4
SiH3F monofluorosilane rSiH 1.476   1.480 0.004 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.794 0.004 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.091 0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
LiOH lithium hydroxide rLiO 1.582   1.586 0.004 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.644 0.004 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.355 0.004 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.453 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.004 1 3
C2H3Cl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.084 0.004 2 6
CHClCCl2 Trichloroethylene rCCl 1.720   1.725 0.005 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.091 0.005 1 5
CaC Calcium monocarbide rC#Ca 2.302   2.306 0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.521 0.005 10 13
C4H10O Propane, 2-methoxy- rCO 1.422   1.427 0.005 5 14
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
C6H6 Fulvene rCC 1.470 ±0.004 1.475 0.005 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
MgOH magnesium hydroxide rOH 0.940   0.946 0.006 1 3
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.103 0.006 5 6
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.413 0.006 2 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.095 0.006 4 10
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.006 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.334 0.006 1 3
CHONH2 formamide rNH 1.001   1.007 0.006 3 5
BH Boron monohydride rBH 1.232   1.238 0.006 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.006 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.420 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.931 0.006 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.653 0.006 1 2
HOBr Hypobromous acid rBrO 1.834   1.840 0.006 2 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.428 0.006 1 2
CH Methylidyne rCH 1.120   1.126 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.096 0.006 9 11
CH3NHCH3 Dimethylamine rCH 1.098   1.104 0.006 3 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.941 0.007 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.086 0.007 3 9
CH3CH2O Ethoxy radical rCH 1.085   1.092 0.007 1 5
PH phosphorus monohydride rPH 1.422   1.429 0.007 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.477 0.007 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.603 0.007 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.467 0.007 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.096 0.007 9 10
HCCl Chloromethylene rCCl 1.696 ±0.003 1.704 0.007 1 2
C2 Carbon diatomic rC=C 1.243   1.250 0.007 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.833 0.008 1 2
C6H5OH phenol rCH 1.076   1.084 0.008 3 10
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.008 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
HS- mercapto anion rSH 1.343   1.351 0.008 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.432 0.008 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.471 0.008 2 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.283 0.008 1 2
C3H4O Methylketene rCH 1.083   1.091 0.008 3 6
CH3NHCH3 Dimethylamine rCH 1.084   1.092 0.008 3 9
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.283 0.008 1 2
SSO Disulfur monoxide rS=O 1.456   1.465 0.009 1 2
ClCN chlorocyanogen rCCl 1.629   1.638 0.009 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.513 0.009 1 2
HS Mercapto radical rSH 1.341   1.349 0.009 1 2
C3O2 Carbon suboxide rC=O 1.146   1.155 0.009 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.093 0.009 1 2
SiH Silylidyne rSiH 1.520   1.529 0.009 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.095 0.009 3 5
BeH beryllium monohydride rBeH 1.343   1.351 0.009 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.682 0.009 1 2
DS Mercapto-d rSD 1.341   1.349 0.009 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.009 1 2
CaCl calcium monochloride rClCa 2.437   2.446 0.009 1 2
GeH germylidene rGeH 1.588   1.597 0.009 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.336 0.009 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.499 0.009 8 14
MgOH magnesium hydroxide rMgO 1.767   1.776 0.009 1 2
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
SiH2F2 difluorosilane rSiH 1.462   1.471 0.010 1 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.423 0.010 1 2
SSO Disulfur monoxide rS=S 1.884   1.894 0.010 2 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.508 0.010 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.730 0.011 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.774 0.011 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.575 0.011 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.269 0.011 1 2
AlH aluminum monohydride rAlH 1.648   1.659 0.011 1 2
AlH+ aluminum monohydride cation rAlH 1.602   1.614 0.012 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.936 0.012 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.724 0.012 2 6
AlN Aluminum nitride rN#Al 1.786   1.799 0.012 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.710 0.012 1 3
CCl2 dichloromethylene rCCl 1.711   1.724 0.012 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.255 0.013 1 2
C3H7N Cyclopropylamine rCH 1.080   1.093 0.013 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.170 0.013 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.528 0.013 1 3
MgH magnesium monohydride rMgH 1.730   1.743 0.013 1 2
S2 Sulfur diatomic rS=S 1.889   1.903 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.791 0.014 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.869 0.014 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.591 0.014 1 5
CH3CH2O Ethoxy radical rCH 1.088   1.102 0.014 2 7
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.065 0.014 1 2
BeF Beryllium monofluoride rBeF 1.361   1.375 0.014 1 2
P2+ phosphorus diatomic cation rPP 1.986   2.000 0.015 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.600 0.015 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.643 0.015 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.287 0.015 1 2
PF phosphorus monofluoride rFP 1.593   1.607 0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
C4H4N2 Pyridazine rCH 1.064   1.079 0.015 1 5
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.052 0.015 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.397 0.015 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.522 0.015 1 2
Br2 Bromine diatomic rBrBr 2.281   2.297 0.016 1 2
SO Sulfur monoxide rS=O 1.481   1.497 0.016 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
SiF silicon monofluoride rSiF 1.604   1.621 0.016 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.949 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
MgF Magnesium monofluoride rMgF 1.750   1.768 0.018 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.079 0.018 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.084 0.018 1 4
CCl2O Phosgene rCCl 1.737   1.755 0.018 2 3
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.612 0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.371 0.018 5 10
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.910 0.019 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.793 0.019 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.793 0.019 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
C2H Ethynyl radical rCH 1.047   1.066 0.020 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.550 0.020 1 2
BeCl beryllium monochloride rBeCl 1.797   1.817 0.020 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.504 0.020 4 11
PCl5 Phosphorus pentachloride rPCl 2.020   2.040 0.020 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.950 0.020 2 3
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
C3O2 Carbon suboxide rC=C 1.251   1.272 0.021 1 2
BrO Bromine monoxide rOBr 1.718   1.739 0.021 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.452 0.021 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.316 0.021 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.041 0.021 1 3
HSSSH trisulfane rSS 2.054 ±0.000 2.075 0.021 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.784 0.022 1 3
SiH3F monofluorosilane rSiF 1.595   1.617 0.022 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.758 0.022 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.820 0.022 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.010 0.022 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.090 0.023 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.159 0.023 1 2
SF Monosulfur monofluoride rSF 1.599   1.623 0.023 1 2
GeF Germanium monofluoride rFGe 1.745   1.769 0.023 1 2
PCl phosphorus chloride rPCl 2.018   2.041 0.023 1 2
C5H8O Cyclopentanone rCC 1.504   1.528 0.024 2 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.755 0.024 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.834 0.024 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.377 0.025 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.037 0.025 1 2
O2+ diatomic oxygen cation rOO 1.116   1.141 0.025 1 2
CCl carbon monochloride rCCl 1.649   1.674 0.025 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.046 0.025 1 2
PF2 Phosphorus difluoride rPF 1.579   1.605 0.025 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.190 0.026 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.913 0.026 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.431 0.027 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.561 0.027 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.693 0.028 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.623 0.028 1 2
C3H4O Cyclopropanone rCC 1.575   1.603 0.028 3 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.776 0.029 1 3
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.683 0.029 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.088 0.029 1 3
AlO Aluminum monoxide rAlO 1.618   1.647 0.029 1 2
SCl sulfur monochloride rSCl 1.975   2.005 0.029 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.200 0.030 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.626 0.030 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.677 0.031 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.533 0.031 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.790 0.031 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.852 0.031 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.089 0.031 12 13
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.644 0.032 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.579 0.034 1 4
PCl5 Phosphorus pentachloride rPCl 2.124   2.159 0.035 1 5
KCl Potassium Chloride rKCl 2.667 ±0.000 2.702 0.036 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.749 0.036 1 4
MgCl magnesium monochloride rMgCl 2.199   2.236 0.037 1 2
CH2NN diazomethane rN=N 1.139   1.176 0.037 2 3
Li2 Lithium diatomic rLiLi 2.673   2.711 0.038 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.399 0.039 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.440 0.040 2 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.579 0.040 1 5
BrF3 Bromine trifluoride rFBr 1.721   1.761 0.040 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.544 0.044 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.752 0.046 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.763 0.049 1 3
C4H10O Ethoxy ethane rCO 1.411   1.464 0.053 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.665 0.054 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.749 0.060 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.511 0.063 5 6
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.670 0.067 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.389 0.068 1 2
NO+ nitric oxide cation rN=O 1.066   1.141 0.076 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.159 0.078 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.679 0.081 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.713 0.159 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.837 0.181 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.919 0.208 1 5
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.281 0.241 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.420 0.289 1 2
C4H10O Methyl propyl ether rCH 1.099   1.401 0.302 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.280 0.313 1 2
568 molecules.