National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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.

Please rate our products
© 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 CCD/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.588 -0.100 1 2
Si2 Silicon diatomic rSiSi 2.246   2.159 -0.087 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.007 -0.070 1 2
PS phosphorus sulfide rP=S 1.900   1.832 -0.068 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.414 -0.053 1 2
CN Cyano radical rC#N 1.172   1.125 -0.047 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.204 -0.042 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.088 -0.042 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.520 -0.040 3 5
SiN Silicon nitride rSiN 1.575   1.539 -0.036 1 2
C2H Ethynyl radical rC#C 1.217   1.184 -0.032 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.484 -0.032 4 5
ScH Scandium monohydride rHSc 1.775 ±0.000 1.744 -0.031 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.506 -0.030 1 5
CP Carbon monophosphide rC#P 1.562   1.537 -0.025 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.023 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.958 -0.022 6 8
LiOH lithium hydroxide rOH 0.969   0.948 -0.021 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.133 -0.021 1 2
C7H16 heptane rCH 1.121 ±0.007 1.101 -0.020 1 8
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.477 -0.020 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
HO2 Hydroperoxy radical rOO 1.331   1.316 -0.015 1 2
C9H8 Indene rCC 1.415 ±0.170 1.401 -0.014 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.336 -0.014 1 4
BN boron nitride rB=N 1.325   1.311 -0.014 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.206 -0.013 1 4
O2 Oxygen diatomic rO=O 1.208   1.195 -0.012 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.358 -0.012 1 2
HClO4 perchloric acid rHO 0.980   0.968 -0.012 3 6
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
SiC silicon monocarbide rC-Si 1.722   1.711 -0.011 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.387 -0.011 1 3
O2+ diatomic oxygen cation rOO 1.116   1.106 -0.010 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.089 -0.010 1 6
LiOH lithium hydroxide rLiO 1.582   1.572 -0.010 1 2
BeO beryllium oxide rBe=O 1.331   1.321 -0.010 1 2
F2 Fluorine diatomic rFF 1.412   1.402 -0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.192 -0.010 2 4
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
PO Phosphorus monoxide rP=O 1.476   1.467 -0.009 1 2
NF nitrogen fluoride rNF 1.317   1.309 -0.008 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.472 -0.008 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.380 -0.007 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.600 -0.007 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
BO boron monoxide rB=O 1.205   1.198 -0.006 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.339 -0.006 2 3
KF Potassium Fluoride rKF 2.171 ±0.000 2.165 -0.006 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.540 -0.006 1 2
CH2NN diazomethane rN=N 1.139   1.133 -0.006 2 3
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.438 -0.005 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.525 -0.005 1 3
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.344 -0.005 1 2
CH3CH2CHO Propanal rCH 1.105   1.100 -0.005 2 8
NO+ nitric oxide cation rN=O 1.066   1.061 -0.005 1 2
C8H8 cubane rCH 1.097   1.093 -0.004 1 9
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.176 -0.004 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.312 -0.004 1 3
CuH Copper monohydride rHCu 1.463   1.459 -0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
CS carbon monosulfide rC#S 1.535   1.532 -0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.968 -0.003 1 3
C7H16 heptane rCC 1.534   1.531 -0.003 1 2
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
SiS silicon monosulfide rSiS 1.929 ±0.000 1.927 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 3
HS+ sulfur monohydride cation rHS 1.374   1.372 -0.003 1 2
HNCO Isocyanic acid rC=O 1.164   1.161 -0.003 3 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.290 -0.002 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
C5H8 Cyclopentene rCC 1.518   1.516 -0.002 2 4
PO2 Phosphorus dioxide rP=O 1.467   1.465 -0.002 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.916 -0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.127 -0.001 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.089 -0.001 1 4
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
SiO Silicon monoxide rSiO 1.510 ±0.000 1.509 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
PN Phosphorus mononitride rP#N 1.491   1.490 -0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
BS boron sulfide rBS 1.609   1.609 -0.000 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.020 -0.000 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.192 -0.000 2 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 -0.000 1 4
BeS beryllium sulfide rBe=S 1.742   1.742 0.000 1 2
DO Hydroxyl-d rDO 0.970   0.970 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.000 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.720 0.000 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.566 0.001 3 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.427 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.101 0.001 1 11
HOBr Hypobromous acid rOH 0.961   0.963 0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.144 0.002 1 3
C5H8 Cyclobutane, methylene- rCC 1.524   1.526 0.002 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.566 0.002 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.517 0.003 1 4
P2 Phosphorus diatomic rP#P 1.893   1.896 0.003 1 2
C4H8 cyclobutane rCH 1.093   1.096 0.003 1 5
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
B2H6 Diborane rBH 1.320   1.323 0.003 1 3
AlS Aluminum sulfide rAlS 2.029   2.032 0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.089 0.003 3 8
CH2NN diazomethane rC=N 1.300   1.303 0.003 1 2
NH Imidogen rNH 1.036   1.039 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CH3CH2CHO Propanal rCC 1.523   1.526 0.003 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.696 0.004 1 2
CH2NN diazomethane rHC 1.075   1.079 0.004 1 4
BF3 Borane, trifluoro- rBF 1.307   1.311 0.004 1 2
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CH3CH2CHO Propanal rCC 1.509   1.513 0.004 2 3
SiH3Cl chlorosilane rSiH 1.475   1.479 0.005 1 3
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
H2 Hydrogen diatomic rHH 0.741   0.746 0.005 1 2
BeCl beryllium monochloride rBeCl 1.797   1.802 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
C2H2 Acetylene rC#C 1.203   1.207 0.005 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.089 0.005 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
CuF Copper monofluoride rCuF 1.745 ±0.000 1.750 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.556 0.005 3 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.068 0.005 4 5
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.172 0.006 2 3
MgOH magnesium hydroxide rOH 0.940   0.946 0.006 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.430 0.006 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.420 0.006 1 2
P2H4 H2PPH2 rPH 1.417   1.423 0.006 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.136 0.006 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.086 0.006 5 11
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.948 0.006 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.486 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.832 0.007 1 2
C3H3NO Oxazole rCO 1.357   1.364 0.007 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.535 0.007 1 3
P2H4 H2PPH2 rPH 1.414   1.421 0.007 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.085 0.007 3 9
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
CH Methylidyne rCH 1.120   1.127 0.007 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.087 0.007 2 6
MgOH magnesium hydroxide rMgO 1.767   1.775 0.008 1 2
CH3CH2OH Ethanol rCH 1.088   1.096 0.008 1 5
PO- phosphorus monoxide anion rOP 1.540   1.548 0.008 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.512 0.008 1 2
BH3 boron trihydride rBH 1.190   1.198 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.422 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
CCl2 dichloromethylene rCCl 1.711   1.720 0.009 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.484 0.009 1 2
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.095 0.009 3 5
C6H6 Fulvene rCC 1.476 ±0.008 1.485 0.009 5 6
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
C2H5F fluoroethane rCC 1.505 ±0.007 1.515 0.010 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.945 0.011 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.773 0.011 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.936 0.011 1 4
C6H6 Fulvene rCC 1.470 ±0.004 1.482 0.012 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.276 0.012 1 2
BeF Beryllium monofluoride rBeF 1.361   1.373 0.012 1 2
AlH aluminum monohydride rAlH 1.648   1.660 0.012 1 2
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.013 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.937 0.013 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.340 0.014 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.487 0.014 1 3
SO Sulfur monoxide rS=O 1.481   1.495 0.014 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.289 0.014 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.289 0.014 1 2
HS Mercapto radical rSH 1.341   1.355 0.014 1 2
PH phosphorus monohydride rPH 1.422   1.437 0.014 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.507 0.014 2 3
SiH Silylidyne rSiH 1.520   1.535 0.015 1 2
DS Mercapto-d rSD 1.341   1.355 0.015 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.015 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.077 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.186 0.015 1 2
SiF silicon monofluoride rSiF 1.604   1.620 0.016 1 2
BeH beryllium monohydride rBeH 1.343   1.358 0.016 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.657 0.016 1 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.486 0.016 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.763 0.016 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.517 0.017 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.492 0.017 1 2
SiH3F monofluorosilane rSiF 1.595   1.612 0.017 1 2
CCl carbon monochloride rCCl 1.649   1.667 0.018 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.664 0.018 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.553 0.019 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.615 0.019 1 3
AlC Aluminum carbide rC=Al 1.955   1.974 0.019 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.829 0.019 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.986 0.019 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.949 0.019 2 3
S2 Sulfur diatomic rS=S 1.889   1.909 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.020 1 3
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
PF phosphorus monofluoride rFP 1.593   1.613 0.020 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.615 0.020 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.795 0.020 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.157 0.021 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.676 0.021 1 2
As2 Arsenic diatomic rAs#As 2.103   2.124 0.022 1 2
HOBr Hypobromous acid rBrO 1.834   1.856 0.022 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.998 0.022 1 2
C3H5 Allyl radical rCH 1.069   1.091 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.567 0.022 1 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.437 0.022 1 2
MgCl magnesium monochloride rMgCl 2.199   2.222 0.023 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.023 1 2
B2 Boron diatomic rBB 1.590   1.613 0.023 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.610 0.025 1 3
H2Se Hydrogen selenide rHSe 1.460   1.485 0.025 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.564 0.025 1 5
HOCl hypochlorous acid rClO 1.691   1.716 0.025 1 3
MgS magnesium sulfide rMgS 2.143   2.168 0.026 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.537 0.026 1 2
MgF Magnesium monofluoride rMgF 1.750   1.776 0.026 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.431 0.027 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.534 0.027 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.624 0.028 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.741 0.028 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.194 0.028 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.193 0.029 1 2
GeH germylidene rHGe 1.588   1.618 0.030 1 2
As4 Arsenic tetramer rAsAs 2.435   2.465 0.030 1 2
MgH magnesium monohydride rMgH 1.730   1.761 0.031 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.535 0.033 1 2
AlN Aluminum nitride rN#Al 1.786   1.821 0.034 1 2
PCl phosphorus chloride rPCl 2.018   2.052 0.035 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.921 0.035 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.927 0.036 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.757 0.036 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.649 0.037 1 3
HI Hydrogen iodide rHI 1.609 ±0.000 1.647 0.038 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.705 0.038 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.798 0.039 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.282 0.039 1 2
Br2 Bromine diatomic rBrBr 2.281   2.321 0.040 1 2
MgO magnesium oxide rMgO 1.749   1.789 0.040 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.669 0.041 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.693 0.041 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.707 0.042 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.178 0.042 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.863 0.043 1 2
AlO Aluminum monoxide rAlO 1.618   1.666 0.048 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.793 0.048 1 2
SCl sulfur monochloride rSCl 1.975   2.024 0.048 1 2
BrO Bromine monoxide rOBr 1.718   1.766 0.048 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.100 0.049 1 2
NaLi lithium sodium rLiNa 2.889   2.938 0.049 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.037 0.049 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.518 0.049 1 2
CaCl calcium monochloride rClCa 2.437   2.486 0.050 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.053 0.051 1 2
IF Iodine monofluoride rFI 1.910   1.962 0.052 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.656 0.053 1 3
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.377 0.056 1 2
Cu2 Copper dimer rCuCu 2.220   2.277 0.057 1 2
I2 Iodine diatomic rII 2.665   2.730 0.065 1 2
SF Monosulfur monofluoride rSF 1.599   1.668 0.068 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.600 0.070 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.258 0.218 1 3
C3H3NO Oxazole rCH 1.075   1.394 0.318 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.407 0.320 1 2
299 molecules.