National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.101 -0.429 5 13
ScH Scandium monohydride rScH 1.775 ±0.000 1.712 -0.063 1 2
CN Cyano radical rC#N 1.172   1.138 -0.034 1 2
C5H8O Methyl cyclopropyl ketone rCH 1.126   1.097 -0.029 3 7
C2H Ethynyl radical rC#C 1.217   1.191 -0.026 1 2
SiN Silicon nitride rSiN 1.575   1.550 -0.025 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.650 -0.023 1 2
C2H2O2 Ethanedial rCH 1.132   1.112 -0.020 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.246 -0.019 1 2
CP Carbon monophosphide rC#P 1.562   1.544 -0.019 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.229 -0.017 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.100 -0.015 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.104 -0.013 1 5
LiOH lithium hydroxide rOH 0.969   0.956 -0.013 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.012 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.095 -0.010 1 7
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.009 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.586 -0.009 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.526 -0.009 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.007 1 2
HeH+ Helium hydride cation rHHe 0.790   0.784 -0.006 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.474 -0.006 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.093 -0.006 1 6
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.324 -0.005 1 4
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.316 -0.005 1 2
CH3CH2CHO Propanal rCH 1.103   1.099 -0.004 1 6
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.928 -0.004 1 2
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
B2H6 Diborane rBH 1.200   1.197 -0.003 1 5
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.078 -0.002 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.027 -0.002 1 2
CH2NH Methanimine rCH 1.103   1.101 -0.002 1 3
HS+ sulfur monohydride cation rSH 1.374   1.374 -0.001 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 0.000 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.508 0.000 1 2
HCCl Chloromethylene rCH 1.119 ±0.036 1.119 0.000 1 3
CH3CH2CHO Propanal rCH 1.105   1.105 0.000 2 8
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.525 0.000 1 3
C8H8 cubane rCH 1.097   1.097 0.000 1 9
HClO4 perchloric acid rOH 0.980   0.980 0.000 3 6
CH3CH2CH2CH3 Butane rCC 1.531   1.531 0.000 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.974 0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.019 0.001 2 6
BN boron nitride rB=N 1.325   1.326 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.516 0.001 5 6
CH3CH2OH Ethanol rCH 1.098   1.099 0.001 1 6
GeH germylidene rGeH 1.588   1.589 0.001 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.293 0.001 1 2
CH3CH2CHO Propanal rCH 1.115   1.116 0.001 3 10
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
C10H8 Azulene rC:C 1.414   1.416 0.001 7 9
HBr+ hydrogen bromide cation rHBr 1.448   1.450 0.001 1 2
CH3CHO Acetaldehyde rCH 1.114   1.116 0.002 1 4
NH+ imidogen cation rNH 1.070 ±0.001 1.072 0.002 1 2
C3H6O 2-Propen-1-ol rCH 1.091 ±0.010 1.093 0.002 3 9
CH2 Methylene rCH 1.085   1.087 0.002 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.424 0.003 1 2
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
C5H8 Ethenylcyclopropane rCC 1.475   1.478 0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.099 0.003 1 5
C3H6O 2-Propen-1-ol rCH 1.092 ±0.010 1.095 0.003 2 7
C3H6O 2-Propen-1-ol rCH 1.102 ±0.020 1.105 0.003 1 6
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.093 0.003 1 3
SiH3F monofluorosilane rSiH 1.476   1.479 0.003 1 3
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
C5H8O Methyl cyclopropyl ketone rCC 1.510   1.514 0.004 2 3
MgO magnesium oxide rMgO 1.749   1.753 0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.095 0.004 1 2
CH2CO Ketene rCH 1.083   1.087 0.004 1 4
SiH3Cl chlorosilane rSiH 1.475   1.479 0.004 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.419 0.005 1 2
SiC silicon monocarbide rCSi 1.722   1.726 0.005 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.095 0.005 1 4
OH Hydroxyl radical rOH 0.970   0.974 0.005 1 2
N3 azide radical rNN 1.181   1.186 0.005 1 2
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.657 0.005 1 2
NH Imidogen rNH 1.036   1.041 0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.485 0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.348 0.005 1 2
CH3NO nitrosomethane rCH 1.094   1.099 0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.103 0.005 2 6
H2CSe Selenoformaldehyde rHC 1.090   1.096 0.006 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.099 0.006 4 8
AsH3 Arsine rAsH 1.511 ±0.000 1.516 0.006 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.350 0.006 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
C5H6 Propellane rCC 1.525 ±0.002 1.531 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.100 0.006 4 10
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
C3H3NO Oxazole rCO 1.370 ±0.002 1.376 0.006 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.759 0.006 1 2
MgH magnesium monohydride rMgH 1.730   1.736 0.007 1 2
C3H8 Propane rCH 1.096   1.103 0.007 1 4
CH3OC2H5 Ethane, methoxy- rCH 1.099 ±0.007 1.106 0.007 1 6
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.106 0.007 2 6
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.089 0.007 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.092 ±0.007 1.099 0.007 4 11
HO2 Hydroperoxy radical rOH 0.971   0.978 0.007 1 3
C3H6 Cyclopropane rCH 1.083   1.090 0.007 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.925 0.007 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.334 0.007 1 2
C4H8 cyclobutane rCH 1.093   1.101 0.007 1 5
LiO lithium oxide rLiO 1.688   1.696 0.007 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.415 ±0.005 1.422 0.007 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
H2O Water rOH 0.958 ±0.000 0.965 0.008 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.100 ±0.003 1.108 0.008 3 8
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
C3H3NO Oxazole rCO 1.357 ±0.003 1.366 0.008 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.099 0.008 2 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.933 0.008 1 4
CHONH2 formamide rNH 1.001   1.009 0.008 3 6
C3H6O 2-Propen-1-ol rCH 1.096 ±0.030 1.104 0.008 1 5
CH3NO nitrosomethane rCH 1.092   1.100 0.008 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.094 0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.091 0.009 1 4
C3H4 cyclopropene rCH 1.088   1.097 0.009 1 6
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
CH Methylidyne rCH 1.120   1.129 0.009 1 2
HNO3 Nitric acid rNO 1.406   1.415 0.009 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.943 0.009 1 2
BH Boron monohydride rBH 1.232   1.242 0.009 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.524 0.009 1 3
C10H8 Azulene rC:C 1.398   1.408 0.010 1 3
SiH2F2 difluorosilane rSiH 1.462   1.471 0.010 1 4
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.657 0.010 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.102 0.010 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.102 0.010 3 6
CH4 Methane rCH 1.087 ±0.001 1.097 0.010 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.470 0.010 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.514 0.010 1 2
BH3 boron trihydride rBH 1.190   1.200 0.010 1 2
C10H8 Azulene rCH 1.084   1.095 0.011 4 14
CHONH2 formamide rNH 1.001   1.012 0.011 3 5
C3H3NO Oxazole rCH 1.075 ±0.001 1.086 0.011 2 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.422 0.011 1 2
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
CH3CHO Acetaldehyde rCH 1.086   1.097 0.011 2 5
CH3OC2H5 Ethane, methoxy- rCH 1.086 ±0.010 1.097 0.011 1 5
HS Mercapto radical rSH 1.341   1.352 0.011 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.326 0.011 1 2
C3H3NO Oxazole rCH 1.075 ±0.001 1.086 0.011 4 7
C2H2 Acetylene rCH 1.063   1.074 0.011 1 3
HS- mercapto anion rSH 1.343   1.355 0.011 1 2
PH phosphorus monohydride rPH 1.422   1.434 0.011 1 2
HCCl Chloromethylene rCCl 1.696 ±0.003 1.708 0.011 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.089 ±0.008 1.100 0.011 4 10
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
C10H8 Azulene rCH 1.080   1.091 0.012 9 17
C10H8 Azulene rC:C 1.405 ±0.001 1.416 0.012 2 9
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.012 1 2
C3H3NO Oxazole rCH 1.073 ±0.001 1.085 0.012 5 8
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.097 0.012 2 4
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.707 0.012 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.105 0.012 1 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.287 0.012 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.287 0.012 1 2
AlH aluminum monohydride rAlH 1.648   1.660 0.012 1 2
CH3CH2OH Ethanol rCH 1.088   1.100 0.012 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.012 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.089 0.012 2 5
CH3CHS Thioacetaldehyde rCH 1.089   1.102 0.013 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.101 0.013 4 6
CH3CCH propyne rCH 1.060   1.073 0.013 3 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.749 0.013 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.090 0.013 1 3
HOBr Hypobromous acid rOH 0.961   0.974 0.013 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.097 0.013 1 2
C10H8 naphthalene rC:C 1.410   1.423 0.013 2 3
C2H3 vinyl rCH 1.085   1.098 0.013 2 4
D2 Deuterium diatomic rDD 0.742   0.755 0.013 1 2
C3H4 cyclopropene rCH 1.072   1.085 0.013 2 4
HD Deuterium hydride rDH 0.741   0.755 0.014 1 2
C3H6O 2-Propen-1-ol rCH 1.078 ±0.010 1.092 0.014 3 8
H2 Hydrogen diatomic rHH 0.741   0.755 0.014 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.099 0.014 1 5
C10H8 Azulene rCH 1.081   1.096 0.014 1 11
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.343 0.014 1 2
AsF5 Arsenic pentafluoride rAsF 1.711 ±0.005 1.726 0.015 1 5
C10H8 Azulene rCH 1.083   1.097 0.015 5 15
F2 Fluorine diatomic rFF 1.412   1.427 0.015 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.101 0.015 1 4
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.782 0.015 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.612 0.016 1 2
CH2CO Ketene rC=O 1.162   1.178 0.016 2 3
MgOH magnesium hydroxide rOH 0.940   0.956 0.016 1 3
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
BO boron monoxide rB=O 1.205   1.220 0.016 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.708 0.016 1 2
C3H6 Cyclopropane rCC 1.501   1.517 0.016 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.361 0.016 2 3
CCl2O Phosgene rC=O 1.177   1.194 0.017 1 2
F2O Difluorine monoxide rFO 1.405   1.422 0.017 1 2
NF nitrogen fluoride rNF 1.317   1.334 0.017 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.275 0.017 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.270 0.017 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.694 0.017 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.242 0.017 1 2
LiOH lithium hydroxide rLiO 1.582   1.600 0.018 1 2
CH3CH2OH Ethanol rCH 1.086   1.104 0.018 2 8
H2CS Thioformaldehyde rC=S 1.611   1.629 0.018 1 2
HNCO Isocyanic acid rC=O 1.164   1.182 0.019 3 4
ClCN chlorocyanogen rCCl 1.629   1.648 0.019 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.222 0.019 2 4
CCl2O Phosgene rCCl 1.737   1.756 0.019 2 3
BCl boron monochloride rBCl 1.719 ±0.000 1.739 0.019 1 2
OCSe Carbonyl selenide rC=O 1.159   1.178 0.019 1 2
CH3OC2H5 Ethane, methoxy- rCO 1.407 ±0.004 1.427 0.020 2 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.020 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.797 0.020 1 4
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.292 0.020 1 2
CCl2 dichloromethylene rCCl 1.711   1.731 0.020 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.193 0.021 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.109 0.021 2 7
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.415 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.856 0.022 2 3
BS boron sulfide rBS 1.609   1.632 0.023 1 2
CF Fluoromethylidyne rCF 1.276   1.299 0.023 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.619 0.023 2 5
C10H8 Azulene rC:C 1.484   1.507 0.023 7 8
C10H8 Azulene rC:C 1.377   1.400 0.023 5 7
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.351 0.023 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.949 0.023 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.520 0.023 1 2
CCl carbon monochloride rCCl 1.649   1.674 0.024 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.578 0.025 1 2
CS carbon monosulfide rC#S 1.535   1.560 0.025 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.376 0.025 1 4
O2 Oxygen diatomic rO=O 1.208   1.233 0.026 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.800 0.026 1 2
C3H5 Allyl radical rCH 1.069   1.095 0.026 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.183 0.026 1 2
BrO Bromine monoxide rOBr 1.718   1.743 0.026 1 2
AlS Aluminum sulfide rAlS 2.029   2.055 0.026 1 2
C2H Ethynyl radical rCH 1.047   1.073 0.027 1 3
C5H8O Cyclopentanone rCC 1.504   1.532 0.028 2 3
C2H2 Acetylene rC#C 1.203   1.231 0.028 1 2
ClCN chlorocyanogen rC#N 1.161   1.190 0.029 2 3
BF3 Borane, trifluoro- rBF 1.307   1.336 0.029 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.207 0.030 1 2
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
BeCl beryllium monochloride rBeCl 1.797   1.827 0.030 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.051 0.030 1 2
NO+ nitric oxide cation rN=O 1.066   1.096 0.030 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.840 0.030 1 3
BeS beryllium sulfide rBe=S 1.742   1.773 0.031 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.300 0.032 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.791 0.032 1 2
Si2 Silicon diatomic rSiSi 2.246   2.278 0.032 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.730 0.033 1 3
N2 Nitrogen diatomic rN#N 1.098   1.131 0.033 1 2
As4 Arsenic tetramer rAsAs 2.435   2.469 0.034 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.047 0.034 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.700 0.035 1 2
C2 Carbon diatomic rC=C 1.243   1.277 0.035 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.756 0.035 1 2
C3O2 Carbon suboxide rC=O 1.146   1.181 0.035 2 4
MgF Magnesium monofluoride rMgF 1.750   1.785 0.035 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.302 0.035 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.749 0.035 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.201 0.035 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.676 0.036 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.767 0.036 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.479 0.036 1 2
AsF3 Arsenic trifluoride rAsF 1.706 ±0.002 1.743 0.037 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.534 0.037 1 2
BeO beryllium oxide rBe=O 1.331   1.368 0.037 1 2
AlO Aluminum monoxide rAlO 1.618   1.655 0.037 1 2
GeF Germanium monofluoride rFGe 1.745   1.783 0.038 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.208 0.038 1 2
MgOH magnesium hydroxide rMgO 1.767   1.807 0.040 1 2
C3O2 Carbon suboxide rC=C 1.251   1.291 0.040 1 2
MgS magnesium sulfide rMgS 2.143   2.183 0.041 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.652 0.041 1 2
HSSSH trisulfane rSS 2.054 ±0.000 2.095 0.041 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.571 0.041 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.777 0.041 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.971 0.042 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.654 0.042 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.620 0.043 1 5
Br2 Bromine diatomic rBrBr 2.281   2.324 0.043 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.458 0.044 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.180 0.044 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.139 0.044 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.675 0.046 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.079 0.046 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.654 0.047 1 2
GeO Germanium monoxide rOGe 1.625   1.671 0.047 1 2
AsF5 Arsenic pentafluoride rAsF 1.656 ±0.004 1.703 0.047 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.098 0.047 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.211 0.048 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.409 0.048 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.061 0.048 1 2
BeF Beryllium monofluoride rBeF 1.361   1.410 0.049 1 2
SCl sulfur monochloride rSCl 1.975   2.025 0.050 1 2
O2+ diatomic oxygen cation rOO 1.116   1.166 0.050 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.517 0.051 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.463 0.051 1 2
S2 Sulfur diatomic rS=S 1.889   1.940 0.051 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.706 0.051 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.039 0.051 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.586 0.052 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.405 0.053 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.650 0.054 1 3
As2 Arsenic diatomic rAs#As 2.103   2.157 0.054 1 2
PCl phosphorus chloride rPCl 2.018   2.072 0.055 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.517 0.055 1 2
SF Monosulfur monofluoride rSF 1.599   1.655 0.055 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.701 0.055 1 2
MgCl magnesium monochloride rMgCl 2.199   2.256 0.057 1 2
P2 Phosphorus diatomic rP#P 1.893   1.950 0.057 1 2
SO Sulfur monoxide rS=O 1.481   1.539 0.058 1 2
PS phosphorus sulfide rP=S 1.900   1.958 0.058 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.950 0.058 1 2
AlC Aluminum carbide rC=Al 1.955   2.013 0.058 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.120 0.059 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.126 0.059 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.604 0.059 1 4
PN Phosphorus mononitride rP#N 1.491   1.550 0.060 1 2
SSO Disulfur monoxide rS=S 1.884   1.944 0.060 2 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.563 0.061 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.493 0.062 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.571 0.062 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.121 0.062 1 3
SiH3F monofluorosilane rSiF 1.595   1.657 0.062 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.467 0.063 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.603 0.064 1 5
PF2 Phosphorus difluoride rPF 1.579   1.645 0.065 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.921 0.066 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.657 0.066 1 2
PO Phosphorus monoxide rP=O 1.476   1.543 0.067 1 2
SiF silicon monofluoride rSiF 1.604   1.672 0.067 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.145 0.067 1 2
PF phosphorus monofluoride rFP 1.593   1.661 0.068 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.516 0.068 5 6
SSO Disulfur monoxide rS=O 1.456   1.525 0.069 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.365 0.070 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.496 0.072 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.203 0.073 1 2
AlN Aluminum nitride rN#Al 1.786   1.864 0.077 1 2
NaLi lithium sodium rLiNa 2.889   2.967 0.078 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.665 0.079 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.795 0.082 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.550 0.083 1 2
Li2 Lithium diatomic rLiLi 2.673   2.762 0.089 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.732 0.091 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.714 0.111 1 3
FO Oxygen monofluoride rFO 1.354   1.507 0.153 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.304 0.264 1 3
C4H10O Methyl propyl ether rCH 1.099   1.422 0.323 1 2
357 molecules.