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 CCSD(T)=FULL/cc-pVTZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.090	-0.440	5	13
C2H2O2	Ethanedial	rCH	1.132		1.097	-0.035	1	3
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.239	-0.026	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.091	-0.026	1	5
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.087	-0.024	3	4
LiOH	lithium hydroxide	rOH	0.969		0.947	-0.022	1	3
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.446	-0.021	1	2
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.692	-0.019	1	5
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.516	-0.018	1	2
B2H6	Diborane	rBH	1.200		1.182	-0.018	1	5
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.458	-0.017	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.336	-0.017	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.513	-0.017	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.103	-0.016	1	3
CH3CH2CHO	Propanal	rCH	1.103		1.087	-0.016	1	6
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.305	-0.016	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.580	-0.016	2	5
CH2NH	Methanimine	rCH	1.103		1.087	-0.016	1	3
B2H6	Diborane	rBH	1.320		1.306	-0.014	1	3
HeH+	Helium hydride cation	rHHe	0.790		0.776	-0.014	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.000	-0.014	1	2
C2H2O2	Ethanedial	rCC	1.526		1.512	-0.014	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.101	-0.014	3	10
CH3CH2CHO	Propanal	rCH	1.105		1.092	-0.013	2	8
CH3CHO	Acetaldehyde	rCH	1.114		1.102	-0.012	1	4
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.280	-0.012	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.078	-0.012	1	3
CH2	Methylene	rCH	1.085		1.073	-0.012	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.764	-0.012	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.468	-0.012	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.514	-0.011	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.080	-0.011	1	3
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.080	-0.010	1	4
HClO4	perchloric acid	rOH	0.980		0.970	-0.010	3	6
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.964	-0.010	1	2
CH2CO	Ketene	rCH	1.083		1.073	-0.009	1	4
CH3CH2CH2CH3	Butane	rCC	1.531		1.522	-0.009	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.933	-0.009	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.365	-0.009	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.527	-0.009	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.087	-0.009	1	5
C2H	Ethynyl radical	rC#C	1.217		1.208	-0.009	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.082	-0.009	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.462	-0.009	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.413	-0.008	1	2
CH3CCH	propyne	rCH	1.096		1.088	-0.008	1	5
NH4+	ammonium cation	rHN	1.029	±0.000	1.020	-0.008	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.503	-0.008	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.407	-0.008	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.728	-0.008	1	2
CH3NO	nitrosomethane	rCH	1.094		1.086	-0.008	1	4
HBr+	hydrogen bromide cation	rHBr	1.448		1.441	-0.007	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.453	-0.007	1	2
GeH	germylidene	rGeH	1.588		1.581	-0.007	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.502	-0.007	2	3
CH3NH2	methyl amine	rNH	1.018	±0.001	1.011	-0.007	2	6
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.075	-0.007	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.087	-0.006	4	8
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.079	-0.006	1	2
C3H8	Propane	rCH	1.096		1.090	-0.006	1	4
HNO3	Nitric acid	rNO	1.406		1.400	-0.006	1	2
CH	Methylidyne	rCH	1.120		1.114	-0.006	1	2
BH	Boron monohydride	rBH	1.232		1.226	-0.006	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.667	-0.006	1	2
C3H6	Cyclopropane	rCH	1.083		1.077	-0.006	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.088	-0.006	4	10
CH3CH2CHO	Propanal	rCC	1.523		1.517	-0.006	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.076	-0.006	1	4
As4	Arsenic tetramer	rAsAs	2.435		2.429	-0.006	1	2
BH3	boron trihydride	rBH	1.190		1.185	-0.005	1	2
C4H8	cyclobutane	rCH	1.091		1.086	-0.005	1	6
C4H8	cyclobutane	rCH	1.093		1.088	-0.005	1	5
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.410	-0.005	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.087	-0.005	4	11
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.094	-0.005	1	6
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.095	-0.005	3	8
C3H3NO	Oxazole	rCO	1.357	±0.003	1.353	-0.005	1	2
C3H4	cyclopropene	rCH	1.088		1.084	-0.004	1	6
CH3NO	nitrosomethane	rCH	1.092		1.088	-0.004	1	5
C2H2	Acetylene	rCH	1.063		1.059	-0.004	1	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.071	-0.004	4	7
BeH	beryllium monohydride	rBeH	1.343		1.339	-0.004	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.521	-0.004	1	3
C3H3NO	Oxazole	rCH	1.073	±0.001	1.069	-0.004	5	8
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.340	-0.004	2	3
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.702	-0.004	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.150	-0.004	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.071	-0.004	2	6
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.593	-0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.089	-0.003	1	3
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.728	-0.003	1	2
B2	Boron diatomic	rBB	1.590		1.587	-0.003	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.156	-0.003	1	2
CF	Fluoromethylidyne	rCF	1.276		1.273	-0.003	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.772	-0.003	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.579	-0.003	1	2
CH3CCH	propyne	rCH	1.060		1.058	-0.002	3	4
N3	azide radical	rNN	1.181		1.179	-0.002	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.075	-0.002	1	3
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.251	-0.002	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.930	-0.002	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.474	-0.002	1	3
C3H4	cyclopropene	rCH	1.072		1.070	-0.002	2	4
GeF	Germanium monofluoride	rFGe	1.745		1.744	-0.002	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.833	-0.001	2	3
FO	Oxygen monofluoride	rFO	1.354		1.353	-0.001	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.368	-0.001	1	5
CH3CHO	Acetaldehyde	rCH	1.086		1.085	-0.001	2	5
SiH4	Silane	rSiH	1.480	±0.000	1.478	-0.001	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.735	-0.001	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.325	-0.001	1	2
CH4	Methane	rCH	1.087	±0.001	1.086	-0.001	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.916	-0.001	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.080	-0.001	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.076	-0.001	2	5
SiH3Cl	chlorosilane	rSiH	1.475		1.474	-0.001	1	3
NF	nitrogen fluoride	rNF	1.317		1.316	-0.001	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.081	-0.001	1	3
BF	Boron monofluoride	rBF	1.267	±0.000	1.266	-0.001	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.924	-0.001	1	4
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.916	-0.001	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.672	-0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.088	-0.001	4	10
CHONH2	formamide	rNH	1.001		1.000	-0.001	3	6
HO2	Hydroperoxy radical	rOH	0.971		0.970	-0.001	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.086	0.000	1	5
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.180	0.000	1	3
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.753	0.000	1	2
OH	Hydroxyl radical	rOH	0.970		0.969	0.000	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.607	0.000	1	2
H2O	Water	rOH	0.958	±0.000	0.958	0.000	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.088	0.000	4	6
CH3NH2	methyl amine	rCH	1.093	±0.000	1.093	0.000	1	3
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.275	0.001	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.315	0.001	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.693	0.001	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.116	0.001	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.332	0.001	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.225	0.001	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.352	0.001	1	4
O2	Oxygen diatomic	rO=O	1.208		1.209	0.001	1	2
H2	Hydrogen diatomic	rHH	0.741		0.743	0.001	1	2
HS	Mercapto radical	rSH	1.341		1.342	0.001	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.118	0.001	1	2
ClCN	chlorocyanogen	rC#N	1.161		1.162	0.001	2	3
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.516	0.001	1	3
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.641	0.001	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.596	0.001	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.085	0.001	1	2
C2H3	vinyl	rCH	1.085		1.086	0.001	2	4
SiC	silicon monocarbide	rCSi	1.722		1.723	0.001	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.696	0.001	1	3
OCSe	Carbonyl selenide	rC=Se	1.709		1.711	0.002	1	3
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.936	0.002	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.779	0.002	1	4
OH-	hydroxide anion	rOH	0.964		0.966	0.002	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.159	0.002	1	2
F2	Fluorine diatomic	rFF	1.412		1.414	0.002	1	2
CH2CO	Ketene	rC=O	1.162		1.164	0.002	2	3
CHONH2	formamide	rNH	1.001		1.003	0.002	3	5
BF3	Borane, trifluoro-	rBF	1.307		1.309	0.002	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.087	0.002	1	5
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.166	0.002	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.331	0.002	1	3
CN-	cyanide anion	rC#N	1.177	±0.004	1.179	0.002	1	2
HS-	mercapto anion	rSH	1.343		1.346	0.002	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.080	0.002	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.089	0.003	3	5
HOBr	Hypobromous acid	rOH	0.961		0.964	0.003	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.800	0.003	1	2
PH	phosphorus monohydride	rPH	1.422		1.425	0.003	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.699	0.003	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.101	0.003	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.089	0.003	1	4
C2	Carbon diatomic	rC=C	1.243		1.245	0.003	1	2
BN	boron nitride	rB=N	1.325		1.328	0.003	1	2
C3H6	Cyclopropane	rCC	1.501		1.504	0.003	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.496	0.003	2	3
C2H2	Acetylene	rC#C	1.203		1.206	0.003	1	2
MgH	magnesium monohydride	rMgH	1.730		1.733	0.004	1	2
BO	boron monoxide	rB=O	1.205		1.208	0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.411	0.004	2	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.650	0.004	1	2
LiO	lithium oxide	rLiO	1.688		1.692	0.004	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.557	0.004	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.133	0.004	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.763	0.004	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.509	0.004	1	2
MgO	magnesium oxide	rMgO	1.749		1.754	0.005	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.466	0.005	1	4
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.465	0.005	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.177	0.005	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.175	0.005	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.671	0.005	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.772	0.005	1	4
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.719	0.006	1	4
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.861	0.006	1	2
SiH	Silylidyne	rSiH	1.520		1.526	0.006	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.420	0.006	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.603	0.007	1	3
NaLi	lithium sodium	rLiNa	2.889		2.896	0.007	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.028	0.007	1	2
NH2CONH2	Urea	rNH	0.998		1.005	0.007	4	8
H2CS	Thioformaldehyde	rC=S	1.611		1.618	0.007	1	2
GeO	Germanium monoxide	rOGe	1.625		1.632	0.007	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.684	0.008	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.705	0.008	1	3
BrO	Bromine monoxide	rOBr	1.718		1.726	0.008	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.111	0.008	1	2
BeO	beryllium oxide	rBe=O	1.331		1.340	0.009	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.175	0.009	1	2
ClCN	chlorocyanogen	rCCl	1.629		1.638	0.009	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.595	0.010	1	3
SF	Monosulfur monofluoride	rSF	1.599		1.609	0.010	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.589	0.010	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.605	0.010	1	2
C3H5	Allyl radical	rCH	1.069		1.079	0.010	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.023	0.010	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.651	0.010	1	3
CH3CH2O	Ethoxy radical	rCH	1.088		1.099	0.011	2	7
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.667	0.011	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.508	0.011	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.062	0.011	1	2
C2H	Ethynyl radical	rCH	1.047		1.058	0.011	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.551	0.012	1	5
LiF	lithium fluoride	rLiF	1.564	±0.000	1.576	0.012	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.557	0.012	1	4
PN	Phosphorus mononitride	rP#N	1.491		1.503	0.012	1	2
SiF	silicon monofluoride	rSiF	1.604		1.618	0.013	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.642	0.014	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.969	0.014	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.047	0.014	1	4
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.524	0.015	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.296	0.015	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.077	0.016	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.606	0.016	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.492	0.016	1	2
SO	Sulfur monoxide	rS=O	1.481		1.497	0.016	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.162	0.016	2	4
SO+	sulfur monoxide cation	rO=S	1.424		1.441	0.017	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.473	0.017	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.113	0.017	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.430	0.017	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.148	0.018	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.154	0.018	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.944	0.018	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.449	0.018	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.086	0.019	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.912	0.019	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.073	0.019	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.948	0.019	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.806	0.020	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.675	0.021	1	2
PS	phosphorus sulfide	rP=S	1.900		1.922	0.022	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.273	0.022	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.626	0.023	1	3
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.036	0.023	1	2
S2	Sulfur diatomic	rS=S	1.889		1.912	0.023	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.027	0.024	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.429	0.025	1	4
SCl	sulfur monochloride	rSCl	1.975		2.000	0.025	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.013	0.025	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.912	0.027	2	3
NaH	sodium hydride	rNaH	1.887	±0.000	1.916	0.029	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.749	0.035	1	3
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.398	0.037	1	2
CaO	Calcium monoxide	rOCa	1.822		1.882	0.059	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.269	0.229	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.407	0.308	1	2

269 molecules.