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 B3PW91/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
Cu2 Copper diatomic rCuCu 2.220   2.020 -0.199 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.630 -0.094 1 2
Si2 Silicon diatomic rSiSi 2.246   2.161 -0.085 1 2
LiO lithium oxide rLiO 1.688   1.608 -0.080 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.666 -0.079 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.525 -0.051 11 15
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.002 -0.050 1 2
CuH Copper monohydride rCuH 1.463   1.415 -0.048 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.515 -0.045 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.086 -0.044 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.206 -0.040 1 2
C6H5OCH3 Anisole rCO 1.399   1.361 -0.038 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.500 -0.036 1 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.740 -0.036 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.091 -0.035 3 7
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.438 -0.034 6 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.895 -0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.533 -0.028 1 5
C5H6 Propellane rCC 1.596 ±0.005 1.570 -0.026 2 5
CH2O2 Dioxirane rOO 1.516 ±0.003 1.490 -0.026 4 5
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.491 -0.023 3 9
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.444 -0.023 1 2
C2H2O2 Ethanedial rCH 1.132   1.110 -0.022 1 3
C7H16 heptane rCH 1.121 ±0.007 1.100 -0.021 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.091 -0.021 1 5
C6H5OCH3 Anisole rCO 1.433   1.412 -0.021 7 8
C4H5NO 3-Methylisoxazole rCC 1.514   1.493 -0.021 1 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.485 -0.020 1 5
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.493 -0.020 9 10
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.511 -0.019 1 2
F2 Fluorine diatomic rFF 1.412   1.393 -0.019 1 2
C9H8 Indene rCC 1.415 ±0.170 1.397 -0.018 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.533 -0.018 9 12
C5H9N Pentanenitrile rCC 1.478   1.461 -0.017 4 6
As4 Arsenic tetramer rAsAs 2.435   2.418 -0.017 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.963 -0.017 6 8
C4H4N2 Succinonitrile rCC 1.561   1.544 -0.017 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.094 -0.017 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.515 -0.016 1 2
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.416 -0.016 4 6
As2 Arsenic diatomic rAs#As 2.103   2.086 -0.016 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.313 -0.016 1 4
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.355 -0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.089 -0.015 1 7
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.430 -0.015 7 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.203 -0.014 2 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.250 -0.014 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.091 -0.014 2 5
C4H4N2 1,3-Diazine rC:N 1.350   1.336 -0.014 3 5
N(CH3)3 Trimethylamine rCH 1.109   1.095 -0.014 2 8
CH3ONO Methyl nitrite rNO 1.398   1.384 -0.014 2 6
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.459 -0.014 1 3
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.354 -0.014 1 2
NH2F monofluoroamine rNF 1.433   1.419 -0.014 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.458 -0.013 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.517 -0.013 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.505 -0.013 3 7
H2CSe Selenoformaldehyde rC=Se 1.753   1.740 -0.013 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.463 -0.012 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.338 -0.012 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.414 -0.012 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.513 -0.012 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.523 -0.012 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.088 -0.011 1 6
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.464 -0.011 3 4
C10H8 Azulene rC:C 1.414   1.403 -0.011 7 9
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.404 -0.011 1 2
C5H8 Cyclopentene rCC 1.518   1.507 -0.011 2 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.387 -0.011 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.310 -0.011 1 2
C5H12O Butane, 1-methoxy- rCO 1.415   1.404 -0.011 3 4
C3H4O Cyclopropanone rCC 1.575   1.565 -0.010 3 4
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
FO Oxygen monofluoride rFO 1.354   1.344 -0.010 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.335 -0.010 1 2
C3H6O Propylene oxide rCC 1.513   1.503 -0.010 2 6
HNO3 Nitric acid rNO 1.406   1.397 -0.009 1 2
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.009 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.498 -0.008 1 2
CH3ONO Methyl nitrite rCH 1.102   1.094 -0.008 1 4
B2H6 Diborane rBH 1.200   1.192 -0.008 1 5
OCSe Carbonyl selenide rC=Se 1.709   1.701 -0.008 1 3
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.504 -0.008 2 5
C5H5N Pyridine rC:C 1.400   1.392 -0.008 2 5
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.500 -0.008 2 6
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.687 -0.008 1 3
MgO magnesium oxide rMgO 1.749   1.742 -0.007 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.557 -0.007 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.685 -0.007 1 2
F2O Difluorine monoxide rFO 1.405   1.398 -0.007 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.307 -0.007 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.404 -0.007 1 2
C2H Ethynyl radical rC#C 1.217   1.210 -0.007 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.286 -0.006 1 2
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.559 -0.006 3 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.518 -0.006 1 3
C7H16 heptane rCC 1.534   1.528 -0.006 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.085 -0.005 1 4
HS+ sulfur monohydride cation rSH 1.374   1.369 -0.005 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.343 -0.005 1 2
HeH+ Helium hydride cation rHHe 0.790   0.785 -0.005 1 2
HClO4 perchloric acid rOH 0.980   0.975 -0.005 3 6
C6H6 Fulvene rCC 1.476 ±0.008 1.471 -0.005 5 6
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
C4H4N2 Succinonitrile rCC 1.465   1.461 -0.004 1 3
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.366 -0.004 1 5
C4H6 Cyclobutene rCC 1.517   1.513 -0.004 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.083 -0.004 11 12
C3H3NO Oxazole rCO 1.357 ±0.003 1.354 -0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CH3OCHO methyl formate rCO 1.437   1.433 -0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
B2H6 Diborane rBH 1.320   1.317 -0.003 1 3
HOCl hypochlorous acid rOH 0.973 ±0.002 0.970 -0.003 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.526 -0.003 7 10
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.088 -0.003 3 9
NH4+ ammonium cation rHN 1.029 ±0.000 1.026 -0.003 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.097 -0.003 3 6
BeO beryllium oxide rBe=O 1.331   1.328 -0.003 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.437 -0.003 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.477 -0.003 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.092 -0.003 5 8
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
C4H6O Cyclobutanone rCC 1.556   1.553 -0.003 3 5
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.089 -0.003 2 7
C6H6 Fulvene rC=C 1.355 ±0.004 1.352 -0.003 3 5
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
KF Potassium Fluoride rKF 2.171 ±0.000 2.169 -0.002 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.940 -0.002 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.402 -0.002 2 9
C6H5OH phenol rCO 1.364   1.362 -0.002 1 7
CH2O2 Dioxirane rCO 1.388 ±0.004 1.386 -0.002 1 4
C4H4N2 1,3-Diazine rCH 1.087   1.085 -0.002 1 7
C10H8 Azulene rC:C 1.398   1.396 -0.002 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.506 -0.002 1 2
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
H2Se Hydrogen selenide rSeH 1.460   1.458 -0.002 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.414 -0.002 1 5
C4H10O Ethoxy ethane rCC 1.517   1.515 -0.002 2 4
C3H4N2 1H-Pyrazole rCH 1.082   1.080 -0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.096 -0.002 3 7
C6H12 Cyclohexane rCH 1.101   1.100 -0.002 1 7
BN boron nitride rB=N 1.325   1.324 -0.001 1 2
NF nitrogen fluoride rNF 1.317   1.316 -0.001 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.413 -0.001 1 2
C3H4N2 1H-Pyrazole rCH 1.083   1.082 -0.001 5 6
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.087 -0.001 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.013 -0.001 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.447 -0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.096 -0.001 5 6
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.001 1 3
CH3ONO Methyl nitrite rCH 1.090   1.089 -0.001 1 3
SiC silicon monocarbide rCSi 1.722   1.721 -0.001 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
C6H5OH phenol rC:C 1.398   1.397 -0.001 1 2
CH3NO nitrosomethane rCH 1.094   1.093 -0.001 1 4
CH2CO Ketene rCH 1.083   1.082 -0.001 1 4
CH3NC methyl isocyanide rCH 1.094   1.093 -0.001 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.474 -0.001 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.470 0.000 1 5
CH3CH2CHO Propanal rCH 1.115   1.115 0.000 3 10
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 0.000 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.544 0.000 3 4
C3H4N2 1H-Pyrazole rCH 1.080   1.080 0.000 3 4
C4H10O Ethoxy ethane rCO 1.411   1.411 0.000 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.676 0.000 1 2
SiN Silicon nitride rSiN 1.575   1.575 0.000 1 2
CH3OCHO methyl formate rCH 1.101   1.101 0.000 3 8
HCCl Chloromethylene rCH 1.119 ±0.036 1.119 0.000 1 3
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.421 0.000 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.187 0.000 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.514 0.000 1 4
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.209 0.000 1 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
NSe Nitrogen monoselenide rN=Se 1.652   1.652 0.000 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.098 0.000 2 6
O2 Oxygen diatomic rO=O 1.208   1.208 0.000 1 2
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
O2+ diatomic oxygen cation rOO 1.116   1.117 0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.095 0.001 4 10
N3 azide radical rNN 1.181   1.182 0.001 1 2
CP Carbon monophosphide rC#P 1.562   1.563 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.529 0.001 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.471 0.001 1 3
CN Cyano radical rC#N 1.172   1.173 0.001 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.203 0.001 2 4
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.317 0.001 1 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.083 0.001 2 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CH3NO3 Methyl nitrate rNO 1.402   1.404 0.002 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.094 0.002 4 11
C4H8 cyclobutane rCH 1.093   1.095 0.002 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.512 0.002 2 3
PN Phosphorus mononitride rP#N 1.491   1.493 0.002 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.156 0.002 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.713 0.002 1 5
D2 Deuterium diatomic rDD 0.742   0.743 0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.092 0.002 1 4
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
HD Deuterium hydride rDH 0.741   0.743 0.002 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.102 0.002 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.094 0.002 1 3
H2CS Thioformaldehyde rC=S 1.611   1.613 0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
C4H6 Cyclobutene rCH 1.094   1.096 0.002 3 7
MgF Magnesium monofluoride rMgF 1.750   1.752 0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.093 0.002 2 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.104 0.002 1 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.097 0.002 1 4
CH3NO3 Methyl nitrate rCH 1.088   1.091 0.003 5 6
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.093 0.003 1 2
ClCN chlorocyanogen rC#N 1.161   1.163 0.003 2 3
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.332 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.094 0.003 1 2
C4H8 cyclobutane rCH 1.091   1.094 0.003 1 6
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.088 0.003 1 2
C2H2 Acetylene rC#C 1.203   1.206 0.003 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.102 0.003 1 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
CH3OCHO methyl formate rCH 1.086   1.089 0.003 1 5
C2H2 Acetylene rCH 1.063   1.067 0.003 1 3
OCSe Carbonyl selenide rC=O 1.159   1.162 0.003 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.348 0.003 2 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
C6H12 Cyclohexane rCH 1.093   1.097 0.004 1 13
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C4H6 Cyclobutene rCH 1.083   1.087 0.004 1 5
C6H5OH phenol rCH 1.082   1.086 0.004 4 11
C5H10 2-Pentene, (Z)- rCH 1.092   1.096 0.004 1 2
C10H8 Azulene rCH 1.084   1.088 0.004 4 14
C4H10O Propane, 2-methoxy- rCO 1.422   1.426 0.004 5 14
C4H10O Ethoxy ethane rCH 1.090   1.094 0.004 4 12
C10H8 Azulene rCH 1.080   1.083 0.004 9 17
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.095 0.004 2 6
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.411 0.004 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.341 0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.146 0.004 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.094 0.004 9 11
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.096 0.004 3 6
CH3OCHO methyl formate rCO 1.334   1.338 0.004 2 3
BO boron monoxide rB=O 1.205   1.209 0.004 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.084 0.004 5 11
C5H5N Pyridine rC:C 1.390   1.394 0.004 3 5
C4H10O Ethoxy ethane rCH 1.100   1.104 0.004 2 6
AsH3 Arsine rAsH 1.511 ±0.000 1.515 0.004 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.004 1 2
C2H5N Aziridine rCH 1.083   1.087 0.004 3 5
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
CCl2O Phosgene rC=O 1.177   1.181 0.004 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.104 0.004 3 8
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.357 0.004 1 2
C3H7SH 1-Propanethiol rCH 1.090   1.095 0.005 8 10
CH2NN diazomethane rCH 1.075   1.080 0.005 1 4
C3H3NO Oxazole rCH 1.073 ±0.001 1.078 0.005 5 8
C6H5OH phenol rCH 1.084   1.089 0.005 2 9
C2H5N Aziridine rCH 1.084   1.089 0.005 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
P2 Phosphorus diatomic rP#P 1.893   1.898 0.005 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.100 0.005 1 2
H2O Water rOH 0.958 ±0.000 0.963 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.097 0.005 5 7
C6H6 Fulvene rCH 1.078 ±0.005 1.083 0.005 3 9
CrH Chromium hydride rHCr 1.655 ±0.001 1.660 0.005 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.175 0.005 1 2
CH2NN diazomethane rN=N 1.139   1.144 0.005 2 3
BH3 boron trihydride rBH 1.190   1.195 0.005 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.185 0.005 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.005 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 2 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.094 0.005 9 10
C3H3NO Oxazole rCH 1.075 ±0.001 1.080 0.005 4 7
CHONH2 formamide rNH 1.001   1.006 0.005 3 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.556 0.005 3 6
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.068 0.005 4 5
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.094 0.005 4 10
NO+ nitric oxide cation rN=O 1.066   1.071 0.005 1 2
C2H3Cl Ethene, chloro- rCH 1.079   1.085 0.006 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.092 0.006 2 7
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.357 0.006 1 4
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.178 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.320 0.006 1 2
CH3CH2Cl Ethyl chloride rCH 1.090   1.096 0.006 1 3
CHClCCl2 Trichloroethylene rCCl 1.712   1.718 0.006 2 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.350 0.006 2 3
P2H4 Diphosphine rPH 1.417   1.423 0.006 1 3
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.102 0.006 1 5
C4H6O Cyclobutanone rCC 1.527   1.533 0.006 2 3
CH3CCH propyne rCH 1.060   1.066 0.006 3 4
GeH germylidene rGeH 1.588   1.594 0.006 1 2
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.522 0.006 10 13
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.094 0.006 4 6
BeS beryllium sulfide rBe=S 1.742   1.748 0.007 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.007 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.173 0.007 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
CH3CHS Thioacetaldehyde rCH 1.089   1.096 0.007 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.089 0.007 2 8
CH3ONO Methyl nitrite rN=O 1.182   1.189 0.007 6 7
N2 Nitrogen diatomic rN#N 1.098   1.105 0.007 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.019 0.007 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.093 0.007 1 5
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.279 0.007 1 2
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
C4H4N2 1,3-Diazine rC:N 1.328   1.335 0.007 2 6
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
DO Hydroxyl-d rDO 0.970   0.977 0.007 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.210 0.007 2 4
OH Hydroxyl radical rOH 0.970   0.977 0.007 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.471 0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.099 0.007 1 3
CN- cyanide anion rC#N 1.177 ±0.004 1.184 0.007 1 2
C10H8 Azulene rCH 1.083   1.090 0.007 5 15
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
CF Fluoromethylidyne rCF 1.276   1.283 0.007 1 2
P2H4 Diphosphine rPH 1.414   1.421 0.007 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
CH2CO Ketene rC=O 1.162   1.170 0.008 2 3
C10H8 Azulene rCH 1.081   1.089 0.008 1 11
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.095 0.008 1 2
HO2 Hydroperoxy radical rOH 0.971   0.978 0.008 1 3
NaH sodium hydride rNaH 1.887 ±0.000 1.894 0.008 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.274 0.008 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.282 0.008 1 2
SiH3Cl chlorosilane rSiH 1.475   1.483 0.008 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
ClCN chlorocyanogen rCCl 1.629   1.637 0.008 1 2
LiOH lithium hydroxide rLiO 1.582   1.589 0.008 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.533 0.008 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.744 0.008 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.086 0.008 3 8
HOBr Hypobromous acid rOH 0.961   0.969 0.008 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.283 0.008 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.498 0.008 8 14
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.833 0.008 1 2
NH Imidogen rNH 1.036   1.045 0.009 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.799 0.009 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.107 0.009 3 5
C4H8O2 1,3-Dioxane rCO 1.393   1.402 0.009 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.094 0.009 1 5
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.335 0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.934 0.009 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.137 0.009 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.466 0.009 2 5
HNCO Isocyanic acid rC=O 1.164   1.173 0.009 3 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
CH3CH2O Ethoxy radical rCH 1.086   1.095 0.009 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.933 0.009 1 3
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
HS Mercapto radical rSH 1.341   1.351 0.010 1 2
BS boron sulfide rBS 1.609   1.619 0.010 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.087 0.010 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.338 0.010 1 3
DS Mercapto-d rSD 1.341   1.351 0.010 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.096 0.010 3 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.606 0.010 1 2
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.305 0.010 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.089 0.010 3 9
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.066 0.010 6 7
CH3NHCH3 Dimethylamine rCH 1.084   1.094 0.010 3 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.731 0.011 2 5
C6H5OH phenol rCH 1.076   1.087 0.011 3 10
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.778 0.011 1 4
BeH beryllium monohydride rBeH 1.343   1.353 0.011 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.508 0.011 1 2
BeF Beryllium monofluoride rBeF 1.361   1.372 0.011 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.815 0.011 8 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
C10H8 Azulene rC:C 1.484   1.495 0.011 7 8
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.177 0.011 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.747 0.011 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.945 0.011 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.659 0.012 1 2
HS- mercapto anion rSH 1.343   1.355 0.012 1 2
MgS magnesium sulfide rMgS 2.143   2.154 0.012 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.012 4 8
PH phosphorus monohydride rPH 1.422   1.434 0.012 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.091 0.012 1 9
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.786 0.012 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.522 0.012 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.710 0.013 1 3
C2 Carbon diatomic rC=C 1.243   1.255 0.013 1 2
C10H8 Azulene rC:C 1.377   1.390 0.013 5 7
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
PS phosphorus sulfide rP=S 1.900   1.913 0.013 1 2
AlS Aluminum sulfide rAlS 2.029   2.042 0.013 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.777 0.013 1 3
CH Methylidyne rCH 1.120   1.133 0.013 1 2
AlN Aluminum nitride rN#Al 1.786   1.800 0.014 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.668 0.014 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.727 0.014 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.621 0.014 1 2
C3H7N Cyclopropylamine rCH 1.080   1.094 0.014 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.529 0.014 1 3
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.947 0.015 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.667 0.015 1 2
OH- hydroxide anion rOH 0.964   0.979 0.015 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.273 0.015 1 2
BeCl beryllium monochloride rBeCl 1.797   1.812 0.015 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.524 0.015 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.458 0.015 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.477 0.015 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.015 1 2
AlO Aluminum monoxide rAlO 1.618   1.633 0.015 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.722 0.016 1 2
CCl2O Phosgene rCCl 1.737   1.752 0.016 2 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.891 0.016 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.440 0.016 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.656 0.017 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.112 0.017 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.399 0.017 1 4
CH3CH2OH Ethanol rCH 1.086   1.103 0.017 2 8
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
MgOH magnesium hydroxide rOH 0.940   0.957 0.017 1 3
HOBr Hypobromous acid rBrO 1.834   1.851 0.017 2 3
Br2 Bromine diatomic rBrBr 2.281   2.298 0.017 1 2
GeO Germanium monoxide rOGe 1.625   1.642 0.017 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.872 0.017 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.714 0.017 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.776 0.017 1 2
BH Boron monohydride rBH 1.232   1.250 0.018 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.175 0.018 1 2
SiH2F2 difluorosilane rSiH 1.462   1.479 0.018 1 4
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.522 0.018 1 2
SiH3F monofluorosilane rSiF 1.595   1.612 0.018 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.372 0.019 5 10
SiH3Cl chlorosilane rSiCl 2.051   2.070 0.019 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.503 0.019 4 11
GeF Germanium monofluoride rFGe 1.745   1.764 0.019 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.829 0.019 1 3
CH3COCl Acetyl Chloride rCCl 1.798   1.817 0.019 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.665 0.019 1 2
PO Phosphorus monoxide rP=O 1.476   1.496 0.020 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.527 0.020 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.381 0.020 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.751 0.020 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
N(CH3)3 Trimethylamine rCH 1.088   1.108 0.020 2 5
SiF silicon monofluoride rSiF 1.604   1.625 0.020 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.740 0.021 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.487 0.021 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.795 0.021 1 3
C2H Ethynyl radical rCH 1.047   1.067 0.021 1 3
C3H5 Allyl radical rCH 1.069   1.090 0.021 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.825 0.021 5 8
MgH magnesium monohydride rMgH 1.730   1.751 0.021 1 2
C4H4N2 Pyridazine rCH 1.064   1.086 0.022 1 5
CH3CH2O Ethoxy radical rCH 1.088   1.110 0.022 2 7
SF Monosulfur monofluoride rSF 1.599   1.621 0.022 1 2
C3O2 Carbon suboxide rC=O 1.146   1.169 0.023 2 4
PF phosphorus monofluoride rFP 1.593   1.615 0.023 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.844 0.023 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.954 0.024 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.057 0.024 1 4
SiF4 Silicon tetrafluoride rSiF 1.554   1.578 0.024 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.652 0.024 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.615 0.025 1 2
S2 Sulfur diatomic rS=S 1.889   1.914 0.025 1 2
C5H8O Cyclopentanone rCC 1.504   1.529 0.025 2 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.698 0.025 1 2
AlH aluminum monohydride rAlH 1.648   1.673 0.025 1 2
PCl phosphorus chloride rPCl 2.018   2.043 0.025 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.079 0.025 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.621 0.025 1 3
SiHCl3 Trichlorosilane rSiCl 2.020   2.046 0.026 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.788 0.026 1 3
SSO Disulfur monoxide rS=O 1.456   1.482 0.026 1 2
C3O2 Carbon suboxide rC=C 1.251   1.277 0.026 1 2
SSO Disulfur monoxide rS=S 1.884   1.911 0.026 2 3
PF2 Phosphorus difluoride rPF 1.579   1.606 0.027 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.164 0.028 1 2
BrO Bromine monoxide rOBr 1.718   1.746 0.028 1 2
CCl2 dichloromethylene rCCl 1.711   1.740 0.028 1 2
B2 Boron diatomic rBB 1.590   1.619 0.029 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.091 0.029 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.641 0.029 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.921 0.029 1 2
SCl sulfur monochloride rSCl 1.975   2.005 0.030 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.625 0.030 1 2
SO Sulfur monoxide rS=O 1.481   1.511 0.030 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.443 0.030 1 2
CCl carbon monochloride rCCl 1.649   1.680 0.030 1 2
PO- phosphorus monoxide anion rOP 1.540   1.571 0.031 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.098 0.031 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.195 0.031 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.446 0.032 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.643 0.032 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.045 0.032 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.566 0.032 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.021 0.033 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.163 0.033 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.689 0.033 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.053 0.033 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.091 0.033 12 13
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.092 0.034 1 3
PCl5 Phosphorus pentachloride rPCl 2.124   2.158 0.034 1 5
MgCl magnesium monochloride rMgCl 2.199   2.233 0.034 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.466 0.035 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.620 0.035 1 3
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.701 0.035 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.756 0.035 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.536 0.036 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.784 0.037 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.060 0.040 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.282 0.040 1 2
MgOH magnesium hydroxide rMgO 1.767   1.809 0.042 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.588 0.043 1 4
NaLi lithium sodium rLiNa 2.889   2.932 0.043 1 2
ClFO3 Perchloryl fluoride rCl=O 1.400   1.445 0.045 2 3
HClO4 perchloric acid rOCl 1.641 ±0.002 1.688 0.047 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.589 0.050 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.740 0.051 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.456 0.052 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.660 0.057 1 3
KCl Potassium Chloride rKCl 2.667 ±0.000 2.724 0.057 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.141 0.060 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.775 0.061 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.032 0.065 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.665 0.067 1 2
Li2 Lithium diatomic rLiLi 2.673   2.761 0.088 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.065 0.089 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.689 0.096 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.412 0.110 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.116 0.113 1 2
CaCl calcium monochloride rClCa 2.437   2.559 0.122 1 2
CaO Calcium monoxide rOCa 1.822   2.021 0.199 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.283 0.243 1 3
C4H10O Methyl propyl ether rCH 1.099   1.404 0.305 1 2
571 molecules.