National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
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IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP2/cc-pVQZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	1.988	-0.089	1	2
CP	Carbon monophosphide	rC#P	1.562		1.507	-0.055	1	2
SiN	Silicon nitride	rSiN	1.575		1.525	-0.050	1	2
CN	Cyano radical	rC#N	1.172		1.123	-0.049	1	2
C2H	Ethynyl radical	rC#C	1.217		1.170	-0.046	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.556	-0.040	1	2
SiC	silicon monocarbide	rCSi	1.722		1.683	-0.038	1	2
C2H2O2	Ethanedial	rCH	1.132		1.100	-0.032	1	3
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.504	-0.030	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.089	-0.026	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.092	-0.025	1	5
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.450	-0.025	1	2
GeH	germylidene	rGeH	1.588		1.564	-0.024	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.307	-0.023	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.412	-0.023	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.083	-0.022	1	7
NSe	Nitrogen monoselenide	rN=Se	1.652		1.631	-0.021	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.136	-0.021	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.261	-0.020	1	2
LiOH	lithium hydroxide	rOH	0.969		0.950	-0.020	1	3
BrO	Bromine monoxide	rOBr	1.718		1.698	-0.019	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.136	-0.018	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.772	-0.018	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.493	-0.018	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.303	-0.017	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.086	-0.017	1	6
B2H6	Diborane	rBH	1.200		1.183	-0.017	1	5
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.680	-0.017	1	2
NH2F	monofluoroamine	rNF	1.433		1.417	-0.016	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.359	-0.015	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.465	-0.015	1	2
HF+	hydrogen fluoride cation	rHF	1.014		0.999	-0.015	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.104	-0.015	1	3
F2	Fluorine diatomic	rFF	1.412		1.397	-0.015	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.819	-0.015	2	3
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.910	-0.015	1	4
CH2NH	Methanimine	rCH	1.103		1.089	-0.014	1	3
OCSe	Carbonyl selenide	rC=Se	1.709		1.695	-0.014	1	3
H2Se	Hydrogen selenide	rSeH	1.460		1.446	-0.014	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.920	-0.014	1	2
C2H2O2	Ethanedial	rCC	1.526		1.513	-0.013	1	2
BN	boron nitride	rB=N	1.325		1.312	-0.013	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.740	-0.013	1	2
CH2	Methylene	rCH	1.085		1.072	-0.013	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.513	-0.012	1	3
B2H6	Diborane	rBH	1.320		1.308	-0.012	1	3
CH3CH2CHO	Propanal	rCH	1.105		1.093	-0.012	2	8
C8H8	cubane	rCH	1.097		1.085	-0.012	1	9
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.280	-0.012	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.437	-0.012	1	2
N3	azide radical	rNN	1.181		1.170	-0.012	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.124	-0.012	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.459	-0.012	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.086	-0.012	1	6
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.403	-0.011	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.521	-0.010	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.105	-0.010	3	10
CH3CHO	Acetaldehyde	rCH	1.114		1.104	-0.010	1	4
CH3CH2CHO	Propanal	rCH	1.096		1.086	-0.010	1	5
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.080	-0.010	1	3
C4H8O2	Ethyl acetate	rCC	1.508		1.498	-0.010	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.499	-0.010	2	3
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.505	-0.009	1	3
C4H8O2	Ethyl acetate	rCC	1.515		1.506	-0.009	5	6
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.521	-0.009	1	2
MgO	magnesium oxide	rMgO	1.749		1.740	-0.009	1	2
CH3CCH	propyne	rCH	1.096		1.087	-0.009	1	5
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.072	-0.009	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.689	-0.009	1	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.020	-0.009	1	2
CCl	carbon monochloride	rCCl	1.649		1.640	-0.009	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.010	-0.008	2	6
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.413	-0.008	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.336	-0.008	2	3
CH3CH2CHO	Propanal	rCC	1.523		1.515	-0.008	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.082	-0.008	1	4
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.965	-0.008	1	2
CH	Methylidyne	rCH	1.120		1.112	-0.008	1	2
CH2CO	Ketene	rCH	1.083		1.075	-0.008	1	4
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.345	-0.008	1	2
BH	Boron monohydride	rBH	1.232		1.225	-0.008	1	2
BCl	boron monochloride	rBCl	1.719	±0.000	1.712	-0.008	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.083	-0.007	1	3
CH3NO	nitrosomethane	rCH	1.094		1.087	-0.007	1	4
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.688	-0.007	1	3
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.084	-0.007	1	2
NH	Imidogen	rNH	1.036		1.029	-0.007	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.086	-0.007	4	8
NF	nitrogen fluoride	rNF	1.317		1.310	-0.007	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.087	-0.007	4	10
HNO3	Nitric acid	rNO	1.406		1.400	-0.006	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.769	-0.006	1	2
C3H8	Propane	rCH	1.096		1.090	-0.006	1	4
CF	Fluoromethylidyne	rCF	1.276		1.270	-0.006	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.160	-0.006	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.093	-0.006	2	6
C3H6	Cyclopropane	rCH	1.083		1.077	-0.006	1	4
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.753	-0.005	1	2
D2	Deuterium diatomic	rDD	0.742		0.736	-0.005	1	2
HD	Deuterium hydride	rDH	0.741		0.736	-0.005	1	2
H2	Hydrogen diatomic	rHH	0.741		0.736	-0.005	1	2
AlS	Aluminum sulfide	rAlS	2.029		2.024	-0.005	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.471	-0.005	1	3
PH	phosphorus monohydride	rPH	1.422		1.417	-0.005	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.475	-0.005	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.470	-0.005	1	3
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.762	-0.005	1	4
BeH	beryllium monohydride	rBeH	1.343		1.338	-0.004	1	2
BH3	boron trihydride	rBH	1.190		1.186	-0.004	1	2
CH3NO	nitrosomethane	rCH	1.092		1.088	-0.004	1	5
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.407	-0.004	1	2
C3H4	cyclopropene	rCH	1.088		1.084	-0.004	1	6
SiH	Silylidyne	rSiH	1.520		1.516	-0.004	1	2
DS	Mercapto-d	rSD	1.341		1.336	-0.004	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.672	-0.004	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.770	-0.004	1	2
HS	Mercapto radical	rSH	1.341		1.337	-0.004	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.087	-0.004	2	5
HS-	mercapto anion	rSH	1.343		1.339	-0.004	1	2
DO	Hydroxyl-d	rDO	0.970		0.966	-0.004	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.081	-0.004	1	2
OH	Hydroxyl radical	rOH	0.970		0.966	-0.004	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.501	-0.003	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.079	-0.003	1	4
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.250	-0.003	1	2
CH4	Methane	rCH	1.087	±0.001	1.084	-0.003	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.089	-0.003	3	6
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.608	-0.003	1	2
Cl2	Chlorine diatomic	rClCl	1.988		1.985	-0.003	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.312	-0.002	1	2
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.272	-0.002	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.264	-0.002	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.609	-0.002	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.162	-0.002	1	2
C2H2	Acetylene	rCH	1.063		1.061	-0.002	1	3
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.273	-0.002	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.090	-0.002	1	3
BS	boron sulfide	rBS	1.609		1.607	-0.002	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.084	-0.002	2	5
GeF	Germanium monofluoride	rFGe	1.745		1.744	-0.001	1	2
OH-	hydroxide anion	rOH	0.964		0.963	-0.001	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.459	-0.001	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.012	-0.001	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.638	-0.001	1	2
SCl	sulfur monochloride	rSCl	1.975		1.974	-0.001	1	2
AlH	aluminum monohydride	rAlH	1.648		1.647	-0.001	1	2
MgH	magnesium monohydride	rMgH	1.730		1.729	-0.001	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.082	-0.001	1	3
CH3CH2OH	Ethanol	rCH	1.088		1.087	-0.001	1	5
CH3NH2	methyl amine	rCH	1.093	±0.000	1.092	-0.001	1	3
HO2	Hydroperoxy radical	rOH	0.971		0.970	-0.001	1	3
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.497	0.000	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.076	0.000	1	3
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.085	0.000	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.088	0.000	4	6
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.917	0.000	1	2
CHONH2	formamide	rNH	1.001		1.001	0.000	3	6
H2O	Water	rOH	0.958	±0.000	0.958	0.000	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.736	0.000	1	2
C3H6	Cyclopropane	rCC	1.501		1.501	0.000	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.077	0.000	2	5
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.731	0.000	1	2
C3H4	cyclopropene	rCH	1.072		1.072	0.000	2	4
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.917	0.000	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.225	0.000	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.327	0.001	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.666	0.001	1	2
AlO	Aluminum monoxide	rAlO	1.618		1.619	0.001	1	2
CH3CCH	propyne	rCH	1.060		1.061	0.001	3	4
C2H3	vinyl	rCH	1.085		1.086	0.001	2	4
MgH+	magnesium monohydride cation	rMgH	1.652		1.653	0.001	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.013	0.001	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.086	0.001	1	5
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.085	0.001	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.630	0.001	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.601	0.002	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.463	0.002	1	4
CH3CH2O	Ethoxy radical	rCH	1.086		1.088	0.002	1	4
CH2CO	Ketene	rC=O	1.162		1.164	0.002	2	3
CHONH2	formamide	rNH	1.001		1.003	0.002	3	5
PCl	phosphorus chloride	rPCl	2.018		2.020	0.003	1	2
CS	carbon monosulfide	rC#S	1.535		1.538	0.003	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.348	0.003	2	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.354	0.003	1	4
BO	boron monoxide	rB=O	1.205		1.208	0.003	1	2
B2	Boron diatomic	rBB	1.590		1.594	0.004	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.332	0.004	1	3
Si2	Silicon diatomic	rSiSi	2.246		2.250	0.004	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.582	0.005	1	5
Cl2+	chlorine diatomic cation	rClCl	1.892		1.896	0.005	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.558	0.005	1	2
HOBr	Hypobromous acid	rOH	0.961		0.966	0.005	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.055	0.005	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.100	0.005	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.263	0.005	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.208	0.005	2	4
BF3	Borane, trifluoro-	rBF	1.307		1.312	0.005	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.164	0.005	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.600	0.006	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.652	0.006	1	2
PF	phosphorus monofluoride	rFP	1.593		1.598	0.006	1	2
C2H2	Acetylene	rC#C	1.203		1.209	0.006	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.092	0.006	2	8
CO	Carbon monoxide	rC#O	1.128	±0.000	1.135	0.006	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.068	0.007	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.040	0.007	1	4
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.552	0.007	1	4
PF2	Phosphorus difluoride	rPF	1.579		1.587	0.008	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.067	0.008	1	3
PF5	Phosphorus pentafluoride	rPF	1.534		1.542	0.008	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.615	0.008	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.603	0.009	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.806	0.009	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.186	0.009	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.097	0.009	2	7
MgS	magnesium sulfide	rMgS	2.143		2.151	0.009	1	2
BeF	Beryllium monofluoride	rBeF	1.361		1.370	0.009	1	2
SiF	silicon monofluoride	rSiF	1.604		1.614	0.010	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.746	0.010	1	2
S2	Sulfur diatomic	rS=S	1.889		1.899	0.010	1	2
SO	Sulfur monoxide	rS=O	1.481		1.491	0.010	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.077	0.010	1	2
GeO	Germanium monoxide	rOGe	1.625		1.635	0.010	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.508	0.010	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.940	0.011	1	2
BeS	beryllium sulfide	rBe=S	1.742		1.752	0.011	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.511	0.011	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.306	0.011	1	2
PO-	phosphorus monoxide anion	rOP	1.540		1.551	0.011	1	2
O2	Oxygen diatomic	rO=O	1.208		1.219	0.012	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.896	0.012	2	3
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.474	0.012	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.594	0.013	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.110	0.013	1	2
NO+	nitric oxide cation	rN=O	1.066		1.079	0.013	1	2
C3H5	Allyl radical	rCH	1.069		1.082	0.013	1	2
C2	Carbon diatomic	rC=C	1.243		1.256	0.013	1	2
C2H	Ethynyl radical	rCH	1.047		1.060	0.013	1	3
LiO	lithium oxide	rLiO	1.688		1.702	0.014	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.604	0.014	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.144	0.014	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.491	0.015	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.871	0.016	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.187	0.017	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.671	0.017	1	2
BeO	beryllium oxide	rBe=O	1.331		1.348	0.017	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.474	0.018	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.732	0.018	1	3
LiF	lithium fluoride	rLiF	1.564	±0.000	1.582	0.018	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.217	0.018	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.529	0.019	1	2
S2+	sulfur diatomic 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
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.041	0.021	1	2
MgF	Magnesium monofluoride	rMgF	1.750		1.771	0.021	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.168	0.022	2	4
C3O2	Carbon suboxide	rC=C	1.251		1.274	0.023	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.917	0.024	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.465	0.025	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.451	0.027	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.814	0.028	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.519	0.029	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.916	0.030	1	2
PS	phosphorus sulfide	rP=S	1.900		1.930	0.030	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.149	0.032	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.042	0.040	1	2
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.546	0.044	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.405	0.044	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.347	0.046	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.506	0.058	5	6
NaF	sodium fluoride	rNaF	1.926	±0.000	1.994	0.068	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.662	0.068	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.746	0.073	1	2
NaLi	lithium sodium	rLiNa	2.889		2.972	0.083	1	2
CaO	Calcium monoxide	rOCa	1.822		1.922	0.100	1	2
FO	Oxygen monofluoride	rFO	1.354		1.499	0.145	1	2

276 molecules.