National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 QCISD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
As4 Arsenic tetramer rAsAs 2.435   2.384 -0.051 1 2
C4H6 Methylenecyclopropane rCC 1.457   1.414 -0.043 2 5
CH3ONO Methyl nitrite rNO 1.398   1.355 -0.043 2 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.490 -0.040 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.479 -0.037 4 5
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.134 -0.032 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.784 -0.026 1 3
HOBr Hypobromous acid rBrO 1.834   1.809 -0.025 2 3
CuF Copper monofluoride rCuF 1.745 ±0.000 1.721 -0.024 1 2
F2O Difluorine monoxide rFO 1.405   1.381 -0.024 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.919 -0.023 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.375 -0.023 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.957 -0.023 6 8
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.329 -0.021 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.913 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.349 -0.021 1 2
As2 Arsenic diatomic rAs#As 2.103   2.082 -0.020 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.091 -0.020 3 4
C9H8 Indene rCC 1.415 ±0.170 1.396 -0.019 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.161 -0.019 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.033 -0.018 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.907 -0.018 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.480 -0.017 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.907 -0.017 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.200 -0.017 2 5
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
HNO3 Nitric acid rNO 1.406   1.390 -0.016 1 2
CH3COCl Acetyl Chloride rCH 1.105   1.089 -0.016 2 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.745 -0.014 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.627 -0.014 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.001 -0.014 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.708 -0.013 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.460 -0.013 1 3
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.078 -0.012 1 3
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.468 -0.012 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.097 -0.011 1 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.725 -0.011 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.025 -0.011 1 2
HClO4 perchloric acid rHO 0.980   0.969 -0.011 3 6
CH2O2 Dioxirane rCO 1.388 ±0.004 1.377 -0.011 1 4
CH3ONO Methyl nitrite rCH 1.102   1.091 -0.011 1 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.525 -0.010 1 2
SH+ sulfur monohydride cation rHS 1.374   1.365 -0.009 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.426 -0.009 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.439 -0.009 1 2
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
C3H6O Propylene oxide rCC 1.513   1.504 -0.009 2 6
BH+ boron monohydride cation rHB 1.215   1.206 -0.009 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.537 -0.009 1 2
CH3OCHO methyl formate rCO 1.437   1.428 -0.009 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.461 -0.009 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.631 -0.008 1 2
CH2CHCl Ethene, chloro- rCH 1.090   1.082 -0.008 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.684 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.007 1 2
CH2NN diazomethane rC=N 1.300   1.293 -0.007 1 2
GeH germylidene rHGe 1.588   1.581 -0.007 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.639 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
C2H Ethynyl radical rC#C 1.217   1.210 -0.006 1 2
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
CH3CH2OH Ethanol rCH 1.098   1.092 -0.006 1 6
CH2PH H2CPH rCH 1.090 ±0.015 1.084 -0.006 1 3
OH Hydroxyl radical rOH 0.970   0.964 -0.005 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.602 -0.005 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.438 -0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.095 -0.005 3 6
NO Nitric oxide rN=O 1.154 ±0.000 1.149 -0.005 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.409 -0.005 1 2
FO Oxygen monofluoride rFO 1.354   1.349 -0.005 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.913 -0.005 1 2
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.309 -0.005 1 2
CH2CO Ketene rCH 1.083   1.078 -0.004 1 4
CH3COCl Acetyl Chloride rC=O 1.187   1.183 -0.004 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
SSO Disulfur monoxide rS=O 1.456   1.452 -0.004 1 2
CH3CHO Acetaldehyde rCH 1.114   1.110 -0.004 1 4
O2 Oxygen diatomic rO=O 1.208   1.203 -0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.913 -0.004 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.460 -0.004 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.771 -0.004 1 2
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
CH3ONO Methyl nitrite rCO 1.437   1.433 -0.004 1 2
HOCl hypochlorous acid rClO 1.691   1.687 -0.004 1 3
CH3NHCH3 Dimethylamine rCH 1.098   1.094 -0.004 3 7
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.084 -0.004 2 3
PN Phosphorus mononitride rP#N 1.491   1.487 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.092 -0.004 1 5
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 7
CH3OCHO methyl formate rCH 1.101   1.098 -0.003 3 8
CH3OCHO methyl formate rCO 1.334   1.331 -0.003 2 3
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
P2+ phosphorus dimer cation rPP 1.986   1.984 -0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.200 -0.002 2 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.343 -0.002 2 3
CF Fluoromethylidyne rCF 1.276   1.274 -0.002 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.584 -0.002 1 3
CH2CO Ketene rC=O 1.162   1.160 -0.002 2 3
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
H2Se Hydrogen selenide rHSe 1.460   1.459 -0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
ClCN chlorocyanogen rC#N 1.161   1.159 -0.001 2 3
O2+ diatomic oxygen cation rOO 1.116   1.115 -0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 8
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C3H8 Propane rCH 1.096   1.095 -0.001 1 4
C4H6 Cyclobutene rCH 1.094   1.093 -0.001 3 7
C4H8 cyclobutane rCH 1.093   1.093 -0.001 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
C4H6 Cyclobutene rCH 1.083   1.082 -0.001 1 5
BF3 Borane, trifluoro- rBF 1.307   1.306 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.970 -0.001 1 3
SiH3F monofluorosilane rSiH 1.476   1.476 -0.000 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.709 -0.000 1 3
CCl2O Phosgene rC=O 1.177   1.176 -0.000 1 2
SiH Silylidyne rSiH 1.520   1.520 -0.000 1 2
C4H8 cyclobutane rCH 1.091   1.091 -0.000 1 6
HO2 Hydroperoxy radical rOO 1.331   1.331 0.000 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.504 0.000 1 2
BrO Bromine monoxide rOBr 1.718   1.718 0.000 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.440 0.000 1 2
CN Cyano radical rC#N 1.172   1.172 0.000 1 2
CH2NN diazomethane rHC 1.075   1.075 0.000 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.071 0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.100 0.001 2 6
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
PO Phosphorus monoxide rP=O 1.476   1.477 0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.283 0.001 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.093 0.001 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.630 0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.092 0.002 2 7
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.329 0.002 1 2
C2H2 Acetylene rC#C 1.203   1.205 0.002 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.657 0.002 1 2
SSO Disulfur monoxide rS=S 1.884   1.887 0.003 2 3
CH2NN diazomethane rN=N 1.139   1.142 0.003 2 3
SiO Silicon monoxide rSiO 1.510 ±0.000 1.512 0.003 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.195 0.003 2 4
CH3ONO Methyl nitrite rN=O 1.182   1.185 0.003 6 7
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.089 0.003 2 7
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.003 1 2
BH Boron monohydride rBH 1.232   1.236 0.003 1 2
SH Mercapto radical rSH 1.341   1.344 0.003 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.272 0.003 1 2
C4H6 Cyclobutene rCC 1.517   1.520 0.003 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.083 0.004 2 5
CH3CH2Cl Ethyl chloride rCH 1.090   1.094 0.004 1 3
DS Mercapto-d rSD 1.341   1.344 0.004 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.167 0.004 1 2
CH3CHO Acetaldehyde rCH 1.086   1.090 0.004 2 5
SiH3F monofluorosilane rSiF 1.595   1.598 0.004 1 2
BN boron nitride rB=N 1.325   1.329 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.004 1 3
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.103 0.005 3 5
CH3CH2OH Ethanol rCH 1.088   1.093 0.005 1 5
CN- cyanide anion rC#N 1.177 ±0.004 1.182 0.005 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
CH3CH2CHO Propanal rCC 1.523   1.528 0.005 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.224 0.005 1 4
AsH3 Arsine rHAs 1.511 ±0.000 1.516 0.005 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.172 0.006 2 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.142 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.006 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.430 0.006 1 2
CS carbon monosulfide rC#S 1.535   1.541 0.007 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.936 0.007 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.093 0.007 3 5
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.552 0.007 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.597 0.007 1 2
AlC Aluminum carbide rC=Al 1.955   1.962 0.007 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.609 0.008 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.934 0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.150 0.008 1 3
CH3NHCH3 Dimethylamine rCH 1.084   1.092 0.008 3 9
NH2CONH2 Urea rNH 0.998   1.006 0.008 4 8
SO Sulfur monoxide rS=O 1.481   1.489 0.008 1 2
SF Monosulfur monofluoride rSF 1.599   1.608 0.009 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.834 0.009 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.090 0.009 1 2
C3H3NO Oxazole rCO 1.357   1.367 0.009 1 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.507 0.010 1 2
P2 Phosphorus diatomic rP#P 1.893   1.904 0.010 1 2
C3H7N Cyclopropylamine rCH 1.080   1.091 0.011 1 2
PO- phosphorus monoxide anion rOP 1.540   1.551 0.011 1 2
C2 Carbon diatomic rC=C 1.243   1.254 0.011 1 2
ClCN chlorocyanogen rCCl 1.629   1.641 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.608 0.012 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.688 0.012 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.183 0.012 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.425 0.012 1 2
CH3CH2OH Ethanol rCH 1.086   1.099 0.013 2 8
CCl2O Phosgene rCCl 1.737   1.750 0.014 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.905 0.014 1 2
B2 Boron diatomic rBB 1.590   1.604 0.014 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.418 0.014 1 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.789 0.014 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.812 0.014 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.145 0.014 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.273 0.015 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
N(CH3)3 Trimethylamine rCH 1.088   1.105 0.017 2 5
PF+ phosphorus monofluoride cation rFP 1.500   1.517 0.017 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.779 0.017 1 3
SiH3Cl chlorosilane rSiCl 2.051   2.068 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
PS phosphorus sulfide rP=S 1.900   1.918 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.582 0.018 1 2
AlN Aluminum nitride rN#Al 1.786   1.804 0.018 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.051 0.018 1 4
MgH+ magnesium monohydride cation rHMg 1.652   1.671 0.019 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.949 0.019 2 3
Cl2 Chlorine diatomic rClCl 1.988   2.007 0.019 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.100 0.022 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.043 0.023 1 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.525 0.023 1 2
BeO beryllium oxide rBe=O 1.331   1.354 0.023 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.024 1 2
LiO lithium oxide rLiO 1.688   1.713 0.025 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.912 0.025 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.773 0.026 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.638 0.028 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.995 0.028 1 2
C3H4O Cyclopropanone rCC 1.575   1.605 0.030 3 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.392 0.031 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.054 0.033 1 2
CuH Copper monohydride rHCu 1.463   1.498 0.035 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.631 0.037 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.782 0.037 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.310 0.045 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.023 0.047 1 2
Li2 Lithium diatomic rLiLi 2.673   2.732 0.059 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
CaCl calcium monochloride rClCa 2.437   2.527 0.090 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.099 0.097 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.274 0.234 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
277 molecules.