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
VII	Tutorials and Units
VIII	Links to other sites
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 CCD/aug-cc-pVTZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.005	-0.073	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.415	-0.052	1	2
CN	Cyano radical	rC#N	1.172		1.130	-0.042	1	2
C2H	Ethynyl radical	rC#C	1.217		1.178	-0.039	1	2
C2H2O2	Ethanedial	rCH	1.132		1.100	-0.032	1	3
F2	Fluorine diatomic	rFF	1.412		1.387	-0.025	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.091	-0.024	1	2
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.688	-0.023	1	5
NH2F	monofluoroamine	rNF	1.433		1.411	-0.022	1	2
LiOH	lithium hydroxide	rOH	0.969		0.947	-0.022	1	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.133	-0.020	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.632	-0.020	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.085	-0.020	1	7
FO	Oxygen monofluoride	rFO	1.354		1.335	-0.019	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.815	-0.019	2	3
C5H8	Ethenylcyclopropane	rCH	1.099		1.082	-0.017	1	6
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.590	-0.017	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.314	-0.017	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.519	-0.016	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.305	-0.015	1	2
N3	azide radical	rNN	1.181		1.166	-0.015	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.624	-0.015	1	2
SiC	silicon monocarbide	rCSi	1.722		1.707	-0.015	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.461	-0.014	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.000	-0.014	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.776	-0.014	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.089	-0.014	1	6
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.740	-0.014	1	2
BN	boron nitride	rB=N	1.325		1.312	-0.013	1	2
B2H6	Diborane	rBH	1.200		1.187	-0.013	1	5
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.279	-0.013	1	2
CH2NH	Methanimine	rCH	1.103		1.090	-0.013	1	3
HCCl	Chloromethylene	rCH	1.119	±0.036	1.106	-0.012	1	3
OCSe	Carbonyl selenide	rC=O	1.159		1.146	-0.012	1	2
O2	Oxygen diatomic	rO=O	1.208		1.196	-0.012	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.585	-0.011	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.962	-0.011	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.106	-0.011	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.092	-0.010	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.922	-0.010	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.703	-0.010	1	4
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.470	-0.010	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.105	-0.010	3	10
CH3CH2CHO	Propanal	rCH	1.105		1.095	-0.010	2	8
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.749	-0.010	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.666	-0.010	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.425	-0.010	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.105	-0.009	1	4
HS+	sulfur monohydride cation	rSH	1.374		1.366	-0.009	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.413	-0.009	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.349	-0.009	1	2
NO+	nitric oxide cation	rN=O	1.066		1.057	-0.008	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.082	-0.008	1	3
CH2	Methylene	rCH	1.085		1.077	-0.008	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.083	-0.008	3	9
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.084	-0.008	2	7
GeO	Germanium monoxide	rOGe	1.625		1.617	-0.008	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.011	-0.007	2	6
NH4+	ammonium cation	rHN	1.029	±0.000	1.021	-0.007	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.083	-0.007	1	3
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.690	-0.007	1	3
C2H2O2	Ethanedial	rCC	1.526		1.519	-0.007	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.464	-0.007	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.173	-0.007	1	3
HBr+	hydrogen bromide cation	rHBr	1.448		1.442	-0.007	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.083	-0.007	1	4
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.699	-0.007	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.089	-0.007	1	5
CH3CCH	propyne	rCH	1.096		1.090	-0.006	1	5
B2H6	Diborane	rBH	1.320		1.314	-0.006	1	3
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.096	-0.006	1	6
OH	Hydroxyl radical	rOH	0.970		0.963	-0.006	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.686	-0.006	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.434	-0.006	1	2
CH2CO	Ketene	rCH	1.083		1.076	-0.006	1	4
GeH	germylidene	rGeH	1.588		1.582	-0.006	1	2
BeO	beryllium oxide	rBe=O	1.331		1.325	-0.006	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.247	-0.006	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.364	-0.006	1	5
CF	Fluoromethylidyne	rCF	1.276		1.271	-0.005	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.920	-0.005	1	4
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.598	-0.005	1	3
CH3NO	nitrosomethane	rCH	1.094		1.089	-0.005	1	4
CH3CHS	Thioacetaldehyde	rCH	1.098		1.093	-0.005	2	6
C4H8O2	Ethyl acetate	rCC	1.508		1.503	-0.005	1	2
CH2CO	Ketene	rC=O	1.162		1.157	-0.005	2	3
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.086	-0.005	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.690	-0.005	1	3
AsH3	Arsine	rAsH	1.511	±0.000	1.507	-0.004	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.456	-0.004	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.410	-0.004	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.521	-0.004	1	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.162	-0.004	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.089	-0.004	4	8
CH3CH2CHO	Propanal	rCC	1.509		1.505	-0.004	2	3
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.669	-0.004	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.340	-0.004	2	3
C4H8O2	Ethyl acetate	rCO	1.345		1.342	-0.003	2	3
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.255	-0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.091	-0.003	4	10
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.079	-0.003	2	5
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.931	-0.003	1	2
C3H6	Cyclopropane	rCH	1.083		1.080	-0.003	1	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.088	-0.003	2	5
C4H8	cyclobutane	rCH	1.093		1.090	-0.003	1	5
CH3CHS	Thioacetaldehyde	rCH	1.090		1.087	-0.003	2	5
N2	Nitrogen diatomic	rN#N	1.098		1.095	-0.003	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.082	-0.003	1	2
BO	boron monoxide	rB=O	1.205		1.202	-0.003	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.512	-0.003	5	6
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.222	-0.003	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.550	-0.003	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.968	-0.002	1	3
C4H8	cyclobutane	rCH	1.091		1.089	-0.002	1	6
OH-	hydroxide anion	rOH	0.964		0.962	-0.002	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.608	-0.002	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.126	-0.002	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.010	-0.002	1	2
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.094	-0.002	1	5
CH2CHF	Ethene, fluoro-	rCH	1.082		1.080	-0.002	1	4
C3H4	cyclopropene	rCH	1.088		1.086	-0.002	1	6
CH3CH2CHO	Propanal	rCC	1.523		1.521	-0.002	1	2
CH3NO	nitrosomethane	rCH	1.092		1.090	-0.002	1	5
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.155	-0.002	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.175	-0.002	1	2
C3H4O	Cyclopropanone	rCC	1.575		1.573	-0.002	3	4
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.735	-0.001	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.646	-0.001	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.202	-0.001	2	4
C2H2	Acetylene	rCH	1.063		1.062	-0.001	1	3
C2H2	Acetylene	rC#C	1.203		1.202	-0.001	1	2
CH	Methylidyne	rCH	1.120		1.119	-0.001	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.074	-0.001	4	7
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.171	-0.001	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.730	-0.001	1	2
CHONH2	formamide	rNH	1.001		1.000	-0.001	3	6
C3H3NO	Oxazole	rCH	1.073	±0.001	1.073	0.000	5	8
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.917	0.000	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.585	0.000	1	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	2	6
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.081	0.000	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.665	0.000	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.089	0.000	1	4
H2O	Water	rOH	0.958	±0.000	0.958	0.000	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.491	0.000	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.092	0.000	3	6
BH3	boron trihydride	rBH	1.190		1.190	0.000	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.092	0.000	1	3
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.777	0.000	1	4
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.917	0.000	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.746	0.000	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.477	0.001	1	3
PO-	phosphorus monoxide anion	rOP	1.540		1.541	0.001	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.329	0.001	1	3
C2H2+	acetylene cation	rCH	1.077	±0.005	1.077	0.001	1	3
HOBr	Hypobromous acid	rOH	0.961		0.962	0.001	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.352	0.001	1	4
HCl+	hydrogen chloride cation	rHCl	1.315		1.316	0.001	1	2
C2	Carbon diatomic	rC=C	1.243		1.243	0.001	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.087	0.001	2	5
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.647	0.001	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.476	0.001	1	3
H2	Hydrogen diatomic	rHH	0.741		0.742	0.001	1	2
BH	Boron monohydride	rBH	1.232		1.234	0.001	1	2
CH4	Methane	rCH	1.087	±0.001	1.088	0.001	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.276	0.001	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.697	0.001	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.476	0.001	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.084	0.001	1	3
C3H4	cyclopropene	rCH	1.072		1.073	0.001	2	4
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.630	0.001	1	2
CH3CCH	propyne	rCH	1.060		1.062	0.002	3	4
SO+	sulfur monoxide cation	rO=S	1.424		1.426	0.002	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.482	0.002	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.269	0.002	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.776	0.002	1	2
HS-	mercapto anion	rSH	1.343		1.345	0.002	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.711	0.002	1	3
CHONH2	formamide	rNH	1.001		1.003	0.002	3	5
CH3NH2	methyl amine	rCH	1.093	±0.000	1.095	0.002	1	3
CH2CHF	Ethene, fluoro-	rCH	1.077		1.079	0.002	2	5
HS	Mercapto radical	rSH	1.341		1.343	0.002	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.465	0.003	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.479	0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.091	0.003	4	6
P2	Phosphorus diatomic	rP#P	1.893		1.896	0.003	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.770	0.003	1	4
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.518	0.003	1	3
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.081	0.003	3	8
BF3	Borane, trifluoro-	rBF	1.307		1.310	0.003	1	2
SO	Sulfur monoxide	rS=O	1.481		1.484	0.003	1	2
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.828	0.003	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.603	0.003	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.460	0.004	1	2
PH	phosphorus monohydride	rPH	1.422		1.426	0.004	1	2
BrO	Bromine monoxide	rOBr	1.718		1.721	0.004	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.549	0.004	1	4
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.514	0.004	1	2
BeH	beryllium monohydride	rBeH	1.343		1.347	0.004	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.088	0.004	1	2
C3H6	Cyclopropane	rCC	1.501		1.505	0.004	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.509	0.005	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.502	0.005	1	2
SiH	Silylidyne	rSiH	1.520		1.526	0.006	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.332	0.006	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.466	0.006	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.890	0.006	2	3
NH2CONH2	Urea	rNH	0.998		1.005	0.007	4	8
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.663	0.007	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.468	0.007	1	4
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.937	0.007	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.587	0.007	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.154	0.008	2	4
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.361	0.008	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.539	0.009	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.510	0.009	1	2
S2	Sulfur diatomic	rS=S	1.889		1.900	0.011	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.292	0.011	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.175	0.011	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.423	0.011	1	2
MgH	magnesium monohydride	rMgH	1.730		1.741	0.011	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.747	0.011	1	2
SiF	silicon monofluoride	rSiF	1.604		1.616	0.012	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.606	0.012	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.904	0.013	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.149	0.013	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.108	0.013	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.868	0.013	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.595	0.014	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.789	0.014	1	2
B2	Boron diatomic	rBB	1.590		1.604	0.014	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.604	0.014	1	2
C2H	Ethynyl radical	rCH	1.047		1.061	0.014	1	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.609	0.014	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.073	0.015	1	3
C3H5	Allyl radical	rCH	1.069		1.084	0.015	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.446	0.015	1	2
MgH+	magnesium monohydride cation	rMgH	1.652		1.667	0.015	1	2
LiO	lithium oxide	rLiO	1.688		1.704	0.016	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.071	0.017	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.068	0.018	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.673	0.019	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.032	0.019	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.053	0.020	1	4
Cl2	Chlorine diatomic	rClCl	1.988		2.008	0.020	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.584	0.020	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.632	0.021	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.083	0.022	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.273	0.022	1	2
SCl	sulfur monochloride	rSCl	1.975		1.999	0.023	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.194	0.024	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.045	0.024	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.092	0.025	1	2
PS	phosphorus sulfide	rP=S	1.900		1.925	0.025	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.157	0.027	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.743	0.029	1	3
AlBr	Aluminum monobromide	rAlBr	2.295		2.324	0.029	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.703	0.030	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.986	0.031	1	2
CuH	Copper monohydride	rCuH	1.463		1.494	0.032	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.925	0.038	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.304	0.039	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.409	0.048	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.989	0.063	1	2
NaLi	lithium sodium	rLiNa	2.889		2.952	0.063	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.512	0.064	5	6
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.279	0.239	1	3

267 molecules.