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 mPW1PW91/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.095 -0.435 5 13
LiO lithium oxide rLiO 1.688   1.619 -0.069 1 2
C5H10 2-Pentene, (E)- rCC 1.576   1.523 -0.053 11 15
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.514 -0.046 3 5
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.205 -0.041 1 2
C6H5OCH3 Anisole rCO 1.399   1.359 -0.040 1 7
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
CH2O2 Dioxirane rOO 1.516 ±0.003 1.483 -0.033 4 5
C5H6 Propellane rCC 1.596 ±0.005 1.564 -0.032 2 5
ScH Scandium monohydride rScH 1.775 ±0.000 1.744 -0.031 1 2
C5H10 2-Pentene, (Z)- rCC 1.561   1.531 -0.030 1 5
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.236 -0.028 1 2
CH3ONO Methyl nitrite rNO 1.398   1.371 -0.027 2 6
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.489 -0.025 3 9
C4H5NO 3-Methylisoxazole rCC 1.514   1.490 -0.023 1 8
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
C6H5OCH3 Anisole rCO 1.433   1.411 -0.022 7 8
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.483 -0.022 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.732 -0.021 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.492 -0.021 9 10
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
C4H4N2 Succinonitrile rCC 1.561   1.541 -0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.689 -0.020 1 3
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.531 -0.020 9 12
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.510 -0.020 1 2
As4 Arsenic tetramer rAsAs 2.435   2.415 -0.020 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
F2 Fluorine diatomic rFF 1.412   1.392 -0.020 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
HNO3 Nitric acid rNO 1.406   1.387 -0.019 1 2
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.092 -0.019 3 4
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.513 -0.018 1 2
C5H9N Pentanenitrile rCC 1.478   1.460 -0.018 4 6
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.311 -0.018 1 4
LiOH lithium hydroxide rOH 0.969   0.951 -0.018 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.415 -0.017 4 6
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
As2 Arsenic diatomic rAs#As 2.103   2.086 -0.017 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.088 -0.017 1 7
C4H4N2 1,3-Diazine rC:N 1.350   1.334 -0.016 3 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.676 -0.016 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.457 -0.016 1 3
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.519 -0.016 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.514 -0.016 1 3
NSe Nitrogen monoselenide rN=Se 1.652   1.636 -0.016 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.456 -0.015 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.503 -0.015 3 7
HSe Selenium monohydride rSeH 1.475 ±0.010 1.460 -0.015 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.353 -0.015 1 2
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.430 -0.015 7 8
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.452 -0.015 1 2
NH2F monofluoroamine rNF 1.433   1.419 -0.014 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.511 -0.014 1 2
HO2 Hydroperoxy radical rOO 1.331   1.317 -0.013 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.929 -0.013 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.663 -0.013 1 2
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.462 -0.013 3 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.682 -0.013 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.308 -0.012 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.414 -0.012 1 2
C3H6O Propylene oxide rCC 1.513   1.501 -0.012 2 6
F2O Difluorine monoxide rFO 1.405   1.393 -0.012 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.485 -0.012 1 2
C5H8 Cyclopentene rCC 1.518   1.506 -0.012 2 4
CH3NO3 Methyl nitrate rNO 1.402   1.390 -0.012 1 4
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.404 -0.011 1 2
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
C5H12O Butane, 1-methoxy- rCO 1.415   1.404 -0.011 3 4
C10H8 Azulene rC:C 1.414   1.403 -0.011 7 9
CH3COCl Acetyl Chloride rCC 1.506   1.495 -0.011 1 2
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.502 -0.010 2 5
C3H4O Cyclopropanone rCC 1.575   1.565 -0.010 3 4
FO Oxygen monofluoride rFO 1.354   1.344 -0.010 1 2
CH2NN diazomethane rC=N 1.300   1.291 -0.009 1 2
B2H6 Diborane rBH 1.200   1.191 -0.009 1 5
C5H5N Pyridine rC:C 1.400   1.391 -0.009 2 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.516 -0.008 1 3
C7H16 heptane rCC 1.534   1.526 -0.008 1 2
HS+ sulfur monohydride cation rSH 1.374   1.367 -0.008 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.432 -0.008 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.558 -0.007 3 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.285 -0.007 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.343 -0.007 1 4
C2H Ethynyl radical rC#C 1.217   1.210 -0.007 1 2
C2H3Cl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.925 -0.007 1 2
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
C3H3NO Oxazole rCO 1.357 ±0.003 1.351 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.404 -0.007 1 2
CH2NH Methanimine rCH 1.103   1.096 -0.007 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.470 -0.006 5 6
HClO4 perchloric acid rOH 0.980   0.974 -0.006 3 6
C4H5N (E)-2-Butenenitrile rCC 1.432   1.426 -0.006 8 10
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.308 -0.006 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.364 -0.006 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.502 -0.006 1 2
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
HCCl Chloromethylene rCH 1.119 ±0.036 1.113 -0.006 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.968 -0.006 1 2
C3H3NO Oxazole rCO 1.370 ±0.002 1.364 -0.006 1 5
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
C4H4N2 Succinonitrile rCC 1.465   1.459 -0.006 1 3
C3H7SH 1-Propanethiol rCC 1.529   1.524 -0.005 7 10
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.475 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.668 -0.005 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.343 -0.005 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.007 -0.005 1 2
CH3OCHO methyl formate rCO 1.437   1.432 -0.005 1 2
C4H6O Cyclobutanone rCC 1.556   1.551 -0.005 3 5
BN boron nitride rB=N 1.325   1.320 -0.005 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.024 -0.005 1 2
C4H6 Cyclobutene rCC 1.517   1.512 -0.005 1 3
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.082 -0.005 11 12
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.510 -0.005 5 6
H2Se Hydrogen selenide rSeH 1.460   1.455 -0.005 1 2
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
C4H10O Ethoxy ethane rCC 1.517   1.513 -0.004 2 4
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.087 -0.004 3 9
CH2PH Phosphaethene rCH 1.090 ±0.015 1.086 -0.004 1 3
O2 Oxygen diatomic rO=O 1.208   1.203 -0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.384 -0.004 1 4
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
O2+ diatomic oxygen cation rOO 1.116   1.112 -0.004 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.540 -0.004 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.088 -0.004 2 7
CH3CH2CHO Propanal rCH 1.115   1.111 -0.004 3 10
CH3CH2CHO Propanal rCC 1.523   1.519 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
C4H4N2 1,3-Diazine rCH 1.087   1.084 -0.003 1 7
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
BeO beryllium oxide rBe=O 1.331   1.327 -0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.111 -0.003 1 4
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
CH2PH Phosphaethene rCH 1.090 ±0.015 1.087 -0.003 1 4
SiC silicon monocarbide rCSi 1.722   1.719 -0.003 1 2
C3H4N2 1H-Pyrazole rCH 1.082   1.079 -0.003 1 2
PN Phosphorus mononitride rP#N 1.491   1.488 -0.003 1 2
C10H8 Azulene rC:C 1.405 ±0.001 1.402 -0.003 2 9
C3H4N2 1H-Pyrazole rCH 1.083   1.080 -0.003 5 6
NO Nitric oxide rN=O 1.154 ±0.000 1.151 -0.003 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.012 -0.003 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345 ±0.003 1.342 -0.003 1 2
C6H5OH phenol rC:C 1.398   1.395 -0.003 1 2
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
C10H8 Azulene rC:C 1.398   1.395 -0.003 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.088 -0.003 1 3
C6H12 Cyclohexane rCH 1.101   1.099 -0.003 1 7
N3 azide radical rNN 1.181   1.179 -0.003 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.413 -0.003 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.250 -0.003 1 2
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.199 -0.003 2 4
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
CN Cyano radical rC#N 1.172   1.169 -0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.095 -0.002 5 6
SiN Silicon nitride rSiN 1.575   1.573 -0.002 1 2
CP Carbon monophosphide rC#P 1.562   1.560 -0.002 1 2
C6H5OH phenol rCO 1.364   1.362 -0.002 1 7
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.508 -0.002 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.412 -0.002 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.446 -0.002 1 2
CH3NO nitrosomethane rCH 1.094   1.092 -0.002 1 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.512 -0.002 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.473 -0.002 1 2
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
C3H4N2 1H-Pyrazole rCH 1.080   1.078 -0.002 3 4
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.469 -0.001 1 5
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.101 -0.001 1 6
AsH3 Arsine rAsH 1.511 ±0.000 1.510 -0.001 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.397 -0.001 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.545 -0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.092 -0.001 4 8
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
C4H10O Ethoxy ethane rCO 1.411   1.410 -0.001 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.141 -0.001 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
P2 Phosphorus diatomic rP#P 1.893   1.893 -0.001 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.527 -0.001 1 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.421 -0.001 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.180 -0.000 1 3
C4H8O2 Ethyl acetate rCO 1.345   1.345 0.000 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.316 0.000 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 0.000 2 6
NF nitrogen fluoride rNF 1.317   1.317 0.000 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.470 0.000 1 3
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 0.000 1 2
CH3OCHO methyl formate rCO 1.334   1.334 0.000 2 3
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 0.000 1 11
CH3COCl Acetyl Chloride rC=O 1.187   1.187 0.000 1 3
H2CS Thioformaldehyde rC=S 1.611   1.611 0.000 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.924 0.000 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 0.000 1 2
ClCN chlorocyanogen rC#N 1.161   1.161 0.000 2 3
C3H8 Propane rCH 1.096   1.096 0.000 1 4
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.353 0.000 1 2
D2 Deuterium diatomic rDD 0.742   0.742 0.000 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.092 0.000 4 11
C6H10 1-Butyne, 3,3-dimethyl- rC#C 1.209 ±0.001 1.209 0.000 1 6
HD Deuterium hydride rDH 0.741   0.742 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
OCSe Carbonyl selenide rC=O 1.159   1.159 0.001 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.554 0.001 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
C4H6 Cyclobutene rCH 1.094   1.095 0.001 3 7
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.116 0.001 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.093 0.001 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.100 0.001 1 6
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.167 0.001 1 2
CH2NN diazomethane rN=N 1.139   1.140 0.001 2 3
OH- hydroxide anion rOH 0.964   0.965 0.001 1 2
C4H10O Ethoxy ethane rCH 1.092   1.093 0.001 4 10
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.330 0.001 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.641 0.001 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
CHClCCl2 Trichloroethylene rCCl 1.712   1.714 0.002 2 6
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C4H10O Ethoxy ethane rCH 1.100   1.102 0.002 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.553 0.002 3 6
C3H6 Cyclopropane rCC 1.501   1.503 0.002 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.465 0.002 2 3
BO boron monoxide rB=O 1.205   1.206 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.598 0.002 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.102 0.002 3 8
C10H8 Azulene rCH 1.084   1.086 0.002 4 14
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
GeH germylidene rGeH 1.588   1.590 0.002 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
C2H5N Aziridine rCH 1.083   1.085 0.002 3 5
C6H12 Cyclohexane rCH 1.093   1.096 0.002 1 13
C5H10 2-Pentene, (Z)- rCH 1.092   1.094 0.002 1 2
S2+ sulfur diatomic cation rS=S 1.825 ±0.010 1.827 0.002 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.260 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
C4H10O Propane, 2-methoxy- rCH 1.095   1.098 0.003 1 2
C10H8 Azulene rCH 1.080   1.082 0.003 9 17
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.099 0.003 1 5
C4H10O Ethoxy ethane rCH 1.090   1.093 0.003 4 12
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.093 0.003 9 11
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.793 0.003 1 3
P2H4 Diphosphine rPH 1.417   1.420 0.003 1 3
BeS beryllium sulfide rBe=S 1.742   1.744 0.003 1 2
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
C4H10O Propane, 2-methoxy- rCO 1.422   1.425 0.003 5 14
C2H5F fluoroethane rCC 1.505 ±0.007 1.508 0.003 1 2
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
CS carbon monosulfide rC#S 1.535   1.538 0.003 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.347 0.003 2 3
C3H3NO Oxazole rCH 1.073 ±0.001 1.076 0.003 5 8
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 2 6
C3H3NO Oxazole rCH 1.075 ±0.001 1.078 0.003 4 7
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.714 0.003 1 5
C3H7SH 1-Propanethiol rCH 1.090   1.093 0.003 8 10
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.410 0.003 2 3
CH3COCl Acetyl Chloride rCCl 1.798   1.801 0.003 1 4
C5H5N Pyridine rC:C 1.390   1.393 0.003 3 5
C2H2 Acetylene rC#C 1.203   1.206 0.004 1 2
C3H7SH 1-Propanethiol rCH 1.092   1.096 0.004 5 7
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
C4H6O Cyclobutanone rCC 1.527   1.531 0.004 2 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.529 0.004 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.082 0.004 3 9
CH2NN diazomethane rCH 1.075   1.079 0.004 1 4
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.520 0.004 10 13
BH3 boron trihydride rBH 1.190   1.194 0.004 1 2
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.341 0.004 1 2
CCl2O Phosgene rC=O 1.177   1.180 0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.101 0.004 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.093 0.004 9 10
C10H8 naphthalene rC:C 1.410   1.414 0.004 2 3
NH Imidogen rNH 1.036   1.040 0.004 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
CN- cyanide anion rC#N 1.177 ±0.004 1.181 0.004 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.082 0.004 1 2
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
HCl+ hydrogen chloride cation rHCl 1.315   1.319 0.004 1 2
ClCN chlorocyanogen rCCl 1.629   1.633 0.004 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.938 0.004 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.702 0.004 1 3
CH3ONO Methyl nitrite rN=O 1.182   1.186 0.004 6 7
CH3CH2Cl Ethyl chloride rCH 1.090   1.095 0.004 1 3
P2H4 Diphosphine rPH 1.414   1.418 0.004 1 4
C4H4N2 1,3-Diazine rCH 1.082   1.086 0.004 2 8
CFCl3 Trichloromonofluoromethane rCCl 1.764 ±0.001 1.768 0.004 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.093 0.004 4 10
HOBr Hypobromous acid rBrO 1.834   1.838 0.004 2 3
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
C2H3Cl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
HO2 Hydroperoxy radical rOH 0.971   0.975 0.004 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.612 0.005 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.067 0.005 4 5
SiHCl3 Trichlorosilane rSiH 1.464   1.469 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.333 0.005 2 6
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.091 0.005 1 5
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.342 0.005 3 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.502 0.005 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.005 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.892 0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.162 0.005 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.005 1 3
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.498 0.005 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.094 0.006 4 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.006 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.086 0.006 2 6
MgO magnesium oxide rMgO 1.749   1.755 0.006 1 2
C10H8 Azulene rCH 1.083   1.088 0.006 5 15
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.280 0.006 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.006 1 2
CH Methylidyne rCH 1.120   1.126 0.006 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.810 0.006 8 9
CHClCCl2 Trichloroethylene rCCl 1.720   1.726 0.006 2 5
C10H8 Azulene rCH 1.081   1.087 0.006 1 11
CF Fluoromethylidyne rCF 1.276   1.282 0.006 1 2
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.006 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.773 0.006 1 4
HNCO Isocyanic acid rC=O 1.164   1.170 0.006 3 4
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.093 0.006 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.399 0.006 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.661 0.006 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.199 0.007 2 4
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.085 0.007 3 8
BS boron sulfide rBS 1.609   1.616 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
BCl boron monochloride rBCl 1.719 ±0.000 1.726 0.007 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.173 0.007 2 3
HS Mercapto radical rSH 1.341   1.348 0.007 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.210 0.007 2 4
C4H6 Methylenecyclopropane rCC 1.457   1.464 0.007 2 5
CCl2O Phosgene rCCl 1.737   1.744 0.007 2 3
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.179 0.007 1 2
C5H10 2-Pentene, (Z)- rCC 1.490   1.497 0.007 8 14
DS Mercapto-d rSD 1.341   1.348 0.007 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.703 0.007 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.093 0.008 1 5
PS phosphorus sulfide rP=S 1.900   1.908 0.008 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.655 0.008 1 2
HS- mercapto anion rSH 1.343   1.351 0.008 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.008 1 3
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.092 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.094 0.008 3 5
C10H8 Azulene rC:C 1.484   1.492 0.008 7 8
C4H4N2 1,3-Diazine rCH 1.079   1.087 0.008 3 9
CH3CH2O Ethoxy radical rCH 1.086   1.094 0.008 1 4
PH phosphorus monohydride rPH 1.422   1.431 0.008 1 2
BH Boron monohydride rBH 1.232   1.241 0.008 1 2
MgS magnesium sulfide rMgS 2.143   2.151 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
BF Boron monofluoride rBF 1.267 ±0.000 1.275 0.009 1 2
AlS Aluminum sulfide rAlS 2.029   2.038 0.009 1 2
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.335 0.009 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.511 0.009 1 2
C6H10 1-Butyne, 3,3-dimethyl- rCH 1.056 ±0.001 1.065 0.009 6 7
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.360 0.010 1 4
BF3 Borane, trifluoro- rBF 1.307   1.317 0.010 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.434 0.010 1 2
BeH beryllium monohydride rBeH 1.343   1.353 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.089 0.010 1 9
BeCl beryllium monochloride rBeCl 1.797   1.807 0.010 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.940 0.010 1 2
Br2 Bromine diatomic rBrBr 2.281   2.291 0.010 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.339 0.010 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.937 0.011 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.471 0.011 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.283 0.011 1 2
SiH2F2 difluorosilane rSiH 1.462   1.473 0.011 1 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.526 0.012 1 3
C2 Carbon diatomic rC=C 1.243   1.254 0.012 1 2
C3H7N Cyclopropylamine rCH 1.080   1.092 0.012 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.455 0.012 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.774 0.012 1 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.522 0.012 1 2
C10H8 Azulene rC:C 1.377   1.390 0.013 5 7
MgOH magnesium hydroxide rOH 0.940   0.953 0.013 1 3
MgH+ magnesium monohydride cation rMgH 1.652   1.665 0.013 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.888 0.013 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.475 0.013 1 2
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.790 0.013 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.518 0.014 1 2
SiH Silylidyne rSiH 1.520   1.534 0.014 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.750 0.014 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.523 0.014 2 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.110 0.015 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.397 0.015 1 4
PO Phosphorus monoxide rP=O 1.476   1.491 0.015 1 2
GeO Germanium monoxide rOGe 1.625   1.640 0.015 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.774 0.015 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.179 0.016 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.722 0.016 1 2
BrO Bromine monoxide rOBr 1.718   1.733 0.016 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.820 0.016 5 8
CCl2 dichloromethylene rCCl 1.711   1.727 0.016 1 2
CuH Copper monohydride rCuH 1.463   1.479 0.016 1 2
PO- phosphorus monoxide anion rOP 1.540   1.556 0.016 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.369 0.016 5 10
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.017 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.483 0.017 1 2
C5H10 2-Pentene, (E)- rCC 1.484   1.502 0.018 4 11
AlBr Aluminum monobromide rAlBr 2.295   2.313 0.018 1 2
AlN Aluminum nitride rN#Al 1.786   1.805 0.018 1 2
S2 Sulfur diatomic rS=S 1.889   1.908 0.018 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.155 0.019 1 2
SSO Disulfur monoxide rS=S 1.884   1.903 0.019 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.526 0.019 1 2
AlO Aluminum monoxide rAlO 1.618   1.637 0.019 1 2
CCl carbon monochloride rCCl 1.649   1.668 0.019 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.073 0.019 1 2
C3O2 Carbon suboxide rC=O 1.146   1.165 0.019 2 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.766 0.019 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
C5H8O Cyclopentanone rCC 1.504   1.523 0.019 2 3
CH3CH2O Ethoxy radical rCH 1.088   1.107 0.019 2 7
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.053 0.020 1 4
PF5 Phosphorus pentafluoride rFP 1.577   1.597 0.020 1 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.756 0.020 1 2
LiOH lithium hydroxide rLiO 1.582   1.602 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.067 0.020 1 3
C4H4N2 Pyridazine rCH 1.064   1.084 0.020 1 5
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.021 1 2
Si2 Silicon diatomic rSiSi 2.246   2.267 0.021 1 2
BeF Beryllium monofluoride rBeF 1.361   1.382 0.021 1 2
AlC Aluminum carbide rC=Al 1.955   1.976 0.021 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.041 0.021 1 3
PCl phosphorus chloride rPCl 2.018   2.039 0.021 1 2
AlH aluminum monohydride rAlH 1.648   1.669 0.022 1 2
SSO Disulfur monoxide rS=O 1.456   1.478 0.022 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.767 0.022 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.650 0.022 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.877 0.022 1 2
SO Sulfur monoxide rS=O 1.481   1.503 0.022 1 2
CaOH Calcium monohydroxide rOH 0.930 ±0.007 0.953 0.023 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.914 0.023 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.082 0.024 1 3
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.834 0.024 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.086 0.024 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.045 0.025 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.636 0.025 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.799 0.025 1 3
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.438 0.026 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.440 0.026 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.039 0.026 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.026 1 2
SF Monosulfur monofluoride rSF 1.599   1.626 0.027 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.638 0.027 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.387 0.027 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.581 0.027 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.094 0.027 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.683 0.027 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.079 0.028 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.152 0.028 1 5
LiH Lithium Hydride rLiH 1.595 ±0.000 1.623 0.028 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.750 0.029 1 2
GeF Germanium monofluoride rFGe 1.745   1.774 0.029 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.760 0.029 1 2
B2 Boron diatomic rBB 1.590   1.619 0.029 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
MgF Magnesium monofluoride rMgF 1.750   1.780 0.030 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.565 0.031 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.627 0.031 1 3
SiH3F monofluorosilane rSiF 1.595   1.625 0.031 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.677 0.031 1 2
C5H10 2-Pentene, (Z)- rCH 1.058   1.090 0.032 12 13
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.746 0.033 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.807 0.033 1 2
PF phosphorus monofluoride rFP 1.593   1.626 0.033 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.054 0.033 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.464 0.033 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.689 0.034 1 2
MgCl magnesium monochloride rMgCl 2.199   2.234 0.034 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.700 0.035 1 2
PF2 Phosphorus difluoride rPF 1.579   1.614 0.035 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.749 0.035 1 3
SiF silicon monofluoride rSiF 1.604   1.639 0.035 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.278 0.035 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.627 0.037 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.537 0.037 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.679 0.038 1 3
ClFO3 Perchloryl fluoride rCl=O 1.400   1.439 0.039 2 3
Cu2 Copper diatomic rCuCu 2.220   2.259 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.627 0.041 1 3
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.583 0.044 1 5
NaLi lithium sodium rLiNa 2.889   2.933 0.044 1 2
MgOH magnesium hydroxide rMgO 1.767   1.811 0.044 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.733 0.044 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.451 0.047 1 4
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.131 0.050 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.872 0.052 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.657 0.054 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.510 0.062 5 6
KCl Potassium Chloride rKCl 2.667 ±0.000 2.735 0.068 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.242 0.071 1 2
ClFO3 Perchloryl fluoride rFCl 1.598   1.670 0.072 1 2
Li2 Lithium diatomic rLiLi 2.673   2.761 0.088 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.076 0.109 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.703 0.110 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.112 0.110 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.095 0.119 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.426 0.124 1 2
CaCl calcium monochloride rClCa 2.437   2.563 0.126 1 2
CaO Calcium monoxide rOCa 1.822   2.036 0.214 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.276 0.236 1 3
C4H10O Methyl propyl ether rCH 1.099   1.404 0.305 1 2
568 molecules.