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Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at QCISD/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.174 -0.072 1 2
LiO lithium oxide rLiO 1.688   1.639 -0.049 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.083 -0.047 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.518 -0.042 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.504 -0.032 1 5
C6H5OCH3 Anisole rCO 1.399   1.375 -0.024 1 7
LiCl- lithium chloride anion rLiCl 2.180   2.156 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.097 -0.024 1 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.089 -0.022 3 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.270 -0.022 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.093 -0.022 2 6
C3H8O2 1,3-Propanediol rOH 0.980   0.963 -0.017 6 8
SH+ sulfur monohydride cation rHS 1.374   1.358 -0.016 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.419 -0.016 1 2
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.460 -0.015 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
BH+ boron monohydride cation rHB 1.215   1.200 -0.015 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.520 -0.015 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.076 -0.014 1 3
C9H8 Indene rCC 1.415 ±0.170 1.401 -0.014 1 2
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
B2H6 Diborane rBH 1.320   1.308 -0.012 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.080 -0.010 1 4
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.522 -0.008 1 3
C6H5OCH3 Anisole rCO 1.433   1.425 -0.008 7 8
HCl+ hydrogen chloride cation rHCl 1.315   1.307 -0.008 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 3
P2H4 H2PPH2 rPH 1.417   1.411 -0.006 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 4
CH3NC methyl isocyanide rCH 1.094   1.088 -0.006 1 4
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
HF+ hydrogen fluoride cation rHF 1.014   1.010 -0.005 1 2
SiH3Cl chlorosilane rSiH 1.475   1.470 -0.005 1 3
P2H4 H2PPH2 rPH 1.414   1.409 -0.005 1 4
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.094 -0.004 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
C7H16 heptane rCC 1.534   1.530 -0.004 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.542 -0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.444 -0.004 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.500 -0.004 1 2
HClO4 perchloric acid rHO 0.980   0.976 -0.004 3 6
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.092 -0.003 2 6
C5H8 Cyclopentene rCC 1.518   1.515 -0.003 2 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.097 -0.003 1 11
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.105 -0.003 1 5
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
BH Boron monohydride rBH 1.232   1.230 -0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.096 -0.003 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.412 -0.003 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.509 -0.002 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.690 -0.002 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.068 -0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.088 -0.002 2 5
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.215 -0.002 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.344 -0.001 2 3
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.273 -0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.273 -0.001 1 2
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.001 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.564 -0.001 3 4
SH Mercapto radical rSH 1.341   1.340 -0.000 1 2
CH2NN diazomethane rHC 1.075   1.075 -0.000 1 4
BCl boron monochloride rBCl 1.719 ±0.000 1.719 -0.000 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.524 -0.000 1 3
C2H5N Aziridine rCH 1.084   1.084 -0.000 3 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.090 -0.000 2 7
C3H4 cyclopropene rCH 1.088   1.088 -0.000 1 6
C4H8 cyclobutane rCH 1.091   1.091 -0.000 1 6
DS Mercapto-d rSD 1.341   1.340 -0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.081 0.001 5 11
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.356 0.001 3 5
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
CH Methylidyne rCH 1.120   1.121 0.001 1 2
BeH beryllium monohydride rBeH 1.343   1.344 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
C2H2 Acetylene rCH 1.063   1.065 0.001 1 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.328 0.002 1 2
BeCl beryllium chloride rBeCl 1.797   1.799 0.002 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.088 0.002 2 7
CH3CH2Cl Ethyl chloride rCH 1.090   1.092 0.002 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.081 0.002 2 5
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
GeH germylidene rHGe 1.588   1.590 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
CH2NN diazomethane rC=N 1.300   1.302 0.002 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.778 0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.101 0.003 3 5
AlH aluminum monohydride rAlH 1.648   1.650 0.003 1 2
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.003 4 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
CH3CH2OH Ethanol rCH 1.088   1.092 0.004 1 5
C2H Ethynyl radical rC#C 1.217   1.220 0.004 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.946 0.004 1 2
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.224 0.005 1 4
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.533 0.005 1 3
OH- hydroxide anion rOH 0.964   0.969 0.005 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.431 0.005 1 2
NH Imidogen rNH 1.036   1.041 0.005 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.767 0.005 1 3
P2+ phosphorus dimer cation rPP 1.986   1.991 0.005 1 2
HO2 Hydroperoxy radical rOH 0.971   0.976 0.005 1 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.751 0.006 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.482 0.006 5 6
CH3NHCH3 Dimethylamine rCH 1.084   1.090 0.006 3 9
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.683 0.007 1 2
DO Hydroxyl-d rDO 0.970   0.976 0.007 1 2
OH Hydroxyl radical rOH 0.970   0.976 0.007 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
C3H6 Cyclopropane rCC 1.501   1.508 0.007 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.925 0.007 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.755 0.008 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.419 0.008 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.358 0.008 1 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.396 0.008 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.925 0.008 1 2
HOBr Hypobromous acid rOH 0.961   0.970 0.009 1 2
CN Cyano radical rC#N 1.172   1.181 0.009 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.090 0.009 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.449 0.009 1 2
CP Carbon monophosphide rC#P 1.562   1.572 0.009 1 2
ClCN chlorocyanogen rC#N 1.161   1.170 0.009 2 3
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.479 0.009 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.087 0.009 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.480 0.010 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.526 0.010 4 5
N3 azide radical rNN 1.181   1.192 0.011 1 2
BN boron nitride rB=N 1.325   1.336 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
H2CS Thioformaldehyde rC=S 1.611   1.622 0.011 1 2
SiN Silicon nitride rSiN 1.575   1.586 0.011 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.236 0.011 1 2
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
CS carbon monosulfide rC#S 1.535   1.547 0.012 1 2
PN Phosphorus mononitride rP#N 1.491   1.503 0.012 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.614 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
BS boron sulfide rBS 1.609   1.622 0.013 1 2
C2H2 Acetylene rC#C 1.203   1.215 0.013 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.281 0.013 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.329 0.013 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.143 0.013 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.383 0.013 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.215 0.013 2 4
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
CH2NN diazomethane rN=N 1.139   1.153 0.014 2 3
PS phosphorus sulfide rP=S 1.900   1.914 0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.450 0.015 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.413 0.015 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.015 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.181 0.015 2 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
HNCO Isocyanic acid rC=O 1.164   1.179 0.015 3 4
BO boron monoxide rB=O 1.205   1.220 0.015 1 2
BeS beryllium sulfide rBe=S 1.742   1.757 0.015 1 2
B2 Boron diatomic rBB 1.590   1.605 0.015 1 2
O2 Oxygen diatomic rO=O 1.208   1.223 0.016 1 2
CH2CO Ketene rC=O 1.162   1.178 0.016 2 3
SeO Selenium monoxide rSeO 1.639 ±0.001 1.655 0.016 1 2
CCl2 dichloromethylene rCCl 1.711   1.728 0.016 1 2
HO2 Hydroperoxy radical rOO 1.331   1.347 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
MgH magnesium monohydride rMgH 1.730   1.746 0.017 1 2
N2 Nitrogen diatomic rN#N 1.098   1.114 0.017 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.946 0.017 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.017 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.941 0.017 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.132 0.017 1 2
P2 Phosphorus diatomic rP#P 1.893   1.911 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
C2 Carbon diatomic rC=C 1.243   1.260 0.017 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.160 0.018 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.943 0.018 1 4
O2+ diatomic oxygen cation rOO 1.116   1.135 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.018 1 3
ClCN chlorocyanogen rCCl 1.629   1.647 0.018 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.056 0.019 1 2
C3H3NO Oxazole rCO 1.357   1.376 0.019 1 5
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.844 0.019 1 2
AlC Aluminum carbide rC=Al 1.955   1.975 0.020 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.082 0.020 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.174 0.020 1 2
F2O Difluorine monoxide rFO 1.405   1.426 0.021 1 2
AlS Aluminum sulfide rAlS 2.029   2.050 0.021 1 2
As2 Arsenic diatomic rAs#As 2.103   2.125 0.022 1 2
F2 Fluorine diatomic rFF 1.412   1.435 0.023 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
CCl carbon monochloride rCCl 1.649   1.673 0.023 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.521 0.024 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.291 0.024 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.531 0.024 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.491 0.024 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.955 0.025 2 3
CF Fluoromethylidyne rCF 1.276   1.302 0.026 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.190 0.026 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.285 0.027 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.470 0.027 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.679 0.027 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.537 0.027 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.801 0.027 1 3
MgCl magnesium monochloride rMgCl 2.199   2.226 0.027 1 2
S2 Sulfur diatomic rS=S 1.889   1.917 0.027 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.558 0.028 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.452 0.028 1 2
PO Phosphorus monoxide rP=O 1.476   1.504 0.028 1 2
PO- phosphorus monoxide anion rOP 1.540   1.569 0.029 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.295 0.031 1 2
CuH Copper monohydride rHCu 1.463   1.494 0.031 1 2
HOCl hypochlorous acid rClO 1.691   1.722 0.031 1 3
HOBr Hypobromous acid rBrO 1.834   1.865 0.031 2 3
NF nitrogen fluoride rNF 1.317   1.349 0.032 1 2
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.628 0.032 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.445 0.033 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.843 0.033 1 3
BeF Beryllium monofluoride rBeF 1.361   1.394 0.033 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.770 0.034 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.921 0.034 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.629 0.034 1 2
PCl phosphorus chloride rPCl 2.018   2.052 0.034 1 2
SSO Disulfur monoxide rS=O 1.456   1.491 0.035 1 2
MgS magnesium sulfide rMgS 2.143   2.178 0.035 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.928 0.036 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.682 0.036 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.450 0.036 1 2
FO Oxygen monofluoride rFO 1.354   1.391 0.036 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.795 0.037 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.758 0.037 1 2
LiOH lithium hydroxide rLiO 1.582   1.618 0.037 1 2
MgOH magnesium hydroxide rMgO 1.767   1.805 0.038 1 2
SiH3F monofluorosilane rSiF 1.595   1.633 0.039 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.605 0.041 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.061 0.041 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.041 1 2
BeO beryllium oxide rBe=O 1.331   1.372 0.041 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.042 1 2
MgF Magnesium monofluoride rMgF 1.750   1.792 0.042 1 2
AlO Aluminum monoxide rAlO 1.618   1.660 0.042 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.671 0.042 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.684 0.043 1 3
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.404 0.043 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.545 0.043 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.634 0.043 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.180 0.044 1 2
SCl sulfur monochloride rSCl 1.975   2.019 0.044 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.033 0.045 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.734 0.045 1 2
SiF silicon monofluoride rSiF 1.604   1.650 0.045 1 2
SF Monosulfur monofluoride rSF 1.599   1.646 0.047 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.657 0.047 1 2
Br2 Bromine diatomic rBrBr 2.281   2.329 0.048 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.634 0.048 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.549 0.049 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.823 0.049 1 2
PF phosphorus monofluoride rFP 1.593   1.643 0.050 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.222 0.051 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.979 0.053 1 2
BrO Bromine monoxide rOBr 1.718   1.773 0.055 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.461 0.057 1 4
MgO magnesium oxide rMgO 1.749   1.808 0.059 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.806 0.061 1 2
Li2 Lithium diatomic rLiLi 2.673   2.739 0.066 1 2
NaLi lithium sodium rLiNa 2.889   2.956 0.067 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.316 0.074 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.267 0.096 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.763 0.096 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.123 0.121 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.097 0.130 1 2
CaCl calcium monochloride rClCa 2.437   2.574 0.137 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.114 0.138 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.270 0.230 1 3
C3H3NO Oxazole rCH 1.075   1.399 0.323 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.419 0.332 1 2
313 molecules.