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 TPSSh/6-31G

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.097	-0.433	5	13
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.091	-0.035	3	7
C2H2O2	Ethanedial	rCH	1.132		1.100	-0.032	1	3
C2H2O2	Ethanedial	rCC	1.526		1.506	-0.020	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.100	-0.017	1	5
HeH+	Helium hydride cation	rHHe	0.790		0.774	-0.016	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.090	-0.015	1	7
B2H6	Diborane	rBH	1.200		1.186	-0.014	1	5
C5H8	Ethenylcyclopropane	rCH	1.099		1.086	-0.013	1	6
ScH	Scandium monohydride	rScH	1.775	±0.000	1.763	-0.012	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.094	-0.009	1	6
CH3CH2CHO	Propanal	rCH	1.115		1.106	-0.009	3	10
CH3CHO	Acetaldehyde	rCH	1.114		1.106	-0.008	1	4
C8H8	cubane	rCH	1.097		1.089	-0.008	1	9
CH2NH	Methanimine	rCH	1.103		1.096	-0.007	1	3
CH3NH2	methyl amine	rCN	1.471	±0.003	1.465	-0.006	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.085	-0.006	1	2
LiOH	lithium hydroxide	rOH	0.969		0.964	-0.005	1	3
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.088	-0.004	2	7
CH3CH2OH	Ethanol	rCH	1.098		1.094	-0.004	1	6
CH3NH2	methyl amine	rNH	1.018	±0.001	1.014	-0.004	2	6
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.087	-0.004	3	9
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.669	-0.004	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.504	-0.004	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.102	-0.003	2	8
H2CSe	Selenoformaldehyde	rHC	1.090		1.087	-0.003	1	3
H2	Hydrogen diatomic	rHH	0.741		0.739	-0.003	1	2
CH2	Methylene	rCH	1.085		1.082	-0.003	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.073	-0.002	2	6
CH3NO	nitrosomethane	rCH	1.094		1.092	-0.002	1	4
CH3CH2CHO	Propanal	rCH	1.096		1.094	-0.002	1	5
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.084	-0.001	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.580	-0.001	1	2
C10H8	Azulene	rC:C	1.414		1.413	-0.001	7	9
NaF	sodium fluoride	rNaF	1.926	±0.000	1.925	-0.001	1	2
CH2CO	Ketene	rCH	1.083		1.082	-0.001	1	4
NH4+	ammonium cation	rHN	1.029	±0.000	1.028	-0.001	1	2
C3H3NO	Oxazole	rCH	1.073	±0.001	1.073	0.000	5	8
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	4	7
CH2CHF	Ethene, fluoro-	rCH	1.082		1.082	0.000	1	4
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.102	0.000	1	6
CH3CCH	propyne	rCH	1.096		1.096	0.000	1	5
B2H6	Diborane	rBH	1.320		1.320	0.000	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.091	0.000	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.093	0.000	4	8
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.082	0.001	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.095	0.001	4	10
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.100	0.001	1	6
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.100	0.001	2	6
CH3CHS	Thioacetaldehyde	rCH	1.090		1.091	0.001	2	5
C2H2	Acetylene	rCH	1.063		1.064	0.001	1	3
CH3CH2CHO	Propanal	rCC	1.509		1.510	0.001	2	3
LiNH2	lithium amide	rLiN	1.736	±0.003	1.737	0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.102	0.002	3	8
C3H6	Cyclopropane	rCH	1.083		1.085	0.002	1	4
C4H8	cyclobutane	rCH	1.093		1.095	0.002	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.094	0.002	4	11
CH3CHS	Thioacetaldehyde	rCH	1.098		1.100	0.002	2	6
C10H8	Azulene	rCH	1.080		1.082	0.002	9	17
CH3NO	nitrosomethane	rCH	1.092		1.094	0.002	1	5
C3H8	Propane	rCH	1.096		1.099	0.003	1	4
BH3	boron trihydride	rBH	1.190		1.193	0.003	1	2
C4H8	cyclobutane	rCH	1.091		1.094	0.003	1	6
C3H4	cyclopropene	rCH	1.088		1.091	0.003	1	6
C3H4	cyclopropene	rCH	1.072		1.075	0.003	2	4
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.099	0.003	1	5
C10H8	Azulene	rCH	1.084		1.087	0.003	4	14
CH3CHS	Thioacetaldehyde	rCH	1.089		1.092	0.003	1	4
C2H2+	acetylene cation	rCH	1.077	±0.005	1.080	0.003	1	3
C4H8O2	Ethyl acetate	rCC	1.515		1.518	0.003	5	6
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.096	0.004	1	3
C2H	Ethynyl radical	rC#C	1.217		1.220	0.004	1	2
CH3CCH	propyne	rCH	1.060		1.064	0.004	3	4
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.090	0.004	1	5
C5H8	Ethenylcyclopropane	rCC	1.475		1.479	0.004	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.087	0.004	1	3
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.514	0.004	2	3
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.089	0.005	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.090	0.005	2	4
C10H8	Azulene	rC:C	1.398		1.403	0.005	1	3
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.485	0.005	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.091	0.005	2	5
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.481	0.006	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.083	0.006	2	5
CH4	Methane	rCH	1.087	±0.001	1.093	0.006	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.335	0.006	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.098	0.006	3	6
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.095	0.006	4	10
C10H8	Azulene	rCH	1.083		1.089	0.007	5	15
C10H8	Azulene	rC:C	1.405	±0.001	1.411	0.007	2	9
C10H8	Azulene	rCH	1.081		1.088	0.007	1	11
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.085	0.007	3	8
CH3CH2OH	Ethanol	rCH	1.088		1.096	0.008	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.096	0.008	4	6
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.542	0.008	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.532	0.009	1	2
C2H3	vinyl	rCH	1.085		1.094	0.009	2	4
LiF	lithium fluoride	rLiF	1.564	±0.000	1.573	0.009	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.545	0.009	1	2
NH2CONH2	Urea	rNH	0.998		1.007	0.010	4	8
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.234	0.010	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.541	0.010	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.263	0.010	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.337	0.010	1	2
C2H2	Acetylene	rC#C	1.203		1.213	0.011	1	2
C10H8	naphthalene	rC:C	1.410		1.421	0.011	2	3
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.703	0.011	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.707	0.012	1	3
CrH	Chromium hydride	rHCr	1.655	±0.001	1.667	0.012	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.510	0.013	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.106	0.013	1	3
OCSe	Carbonyl selenide	rC=Se	1.709		1.722	0.013	1	3
H2Se	Hydrogen selenide	rSeH	1.460		1.473	0.013	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.462	0.013	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.100	0.014	2	8
AsH3	Arsine	rAsH	1.511	±0.000	1.526	0.015	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.490	0.015	1	3
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.769	0.016	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.903	0.016	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.531	0.016	1	3
CH2CHCH2CH3	1-Butene	rCC	1.493		1.509	0.016	2	3
SiH4	Silane	rSiH	1.480	±0.000	1.496	0.017	1	2
C3H6	Cyclopropane	rCC	1.501		1.519	0.018	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.495	0.018	1	3
C2H	Ethynyl radical	rCH	1.047		1.065	0.019	1	3
C5H6	Propellane	rCC	1.525	±0.002	1.544	0.019	1	2
C10H8	Azulene	rC:C	1.377		1.396	0.019	5	7
BH	Boron monohydride	rBH	1.232		1.252	0.019	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.993	0.020	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.284	0.020	1	2
CN	Cyano radical	rC#N	1.172		1.192	0.020	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.435	0.020	1	2
H2O	Water	rOH	0.958	±0.000	0.978	0.021	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.442	0.021	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.341	0.021	1	2
C10H8	Azulene	rC:C	1.484		1.506	0.022	7	8
BeH	beryllium monohydride	rBeH	1.343		1.365	0.022	1	2
GeH	germylidene	rGeH	1.588		1.611	0.023	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.994	0.024	1	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.484	0.024	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.122	0.024	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.399	0.025	1	2
CH	Methylidyne	rCH	1.120		1.145	0.025	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.487	0.026	1	4
C3O2	Carbon suboxide	rC=C	1.251		1.277	0.026	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.203	0.026	1	2
N3	azide radical	rNN	1.181		1.208	0.026	1	2
NO+	nitric oxide cation	rN=O	1.066		1.093	0.027	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.186	0.027	1	2
BN	boron nitride	rB=N	1.325		1.352	0.027	1	2
C2	Carbon diatomic	rC=C	1.243		1.270	0.028	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.532	0.028	2	3
BO	boron monoxide	rB=O	1.205		1.233	0.029	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.358	0.029	1	4
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.144	0.029	1	2
OH	Hydroxyl radical	rOH	0.970		0.999	0.029	1	2
HOBr	Hypobromous acid	rOH	0.961		0.991	0.030	1	2
BeO	beryllium oxide	rBe=O	1.331		1.362	0.031	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.388	0.031	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.556	0.031	1	3
C3H3NO	Oxazole	rCO	1.370	±0.002	1.401	0.031	1	5
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.806	0.032	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.161	0.032	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.377	0.033	2	3
CH2CO	Ketene	rC=O	1.162		1.196	0.034	2	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.188	0.034	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.951	0.034	1	2
LiO	lithium oxide	rLiO	1.688		1.723	0.035	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.308	0.036	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.240	0.037	2	4
HF+	hydrogen fluoride cation	rHF	1.014		1.052	0.037	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.452	0.037	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.208	0.038	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.383	0.038	2	3
O2+	diatomic oxygen cation	rOO	1.116		1.155	0.038	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.219	0.039	1	3
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.331	0.039	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.982	0.040	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.637	0.041	2	5
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.896	0.041	1	2
HS	Mercapto radical	rSH	1.341		1.382	0.041	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.316	0.042	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.453	0.042	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.718	0.042	1	2
PH	phosphorus monohydride	rPH	1.422		1.464	0.042	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.357	0.042	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.549	0.045	1	2
MgH	magnesium monohydride	rMgH	1.730		1.775	0.045	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.576	0.046	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.600	0.047	1	2
GeO	Germanium monoxide	rOGe	1.625		1.672	0.047	1	2
B2	Boron diatomic	rBB	1.590		1.637	0.047	1	2
SiH	Silylidyne	rSiH	1.520		1.568	0.048	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.195	0.049	2	4
GeF	Germanium monofluoride	rFGe	1.745		1.794	0.049	1	2
HS-	mercapto anion	rSH	1.343		1.393	0.049	1	2
OH-	hydroxide anion	rOH	0.964		1.014	0.050	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.781	0.050	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.663	0.053	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.460	0.053	2	3
O2	Oxygen diatomic	rO=O	1.208		1.262	0.054	1	2
SiC	silicon monocarbide	rCSi	1.722		1.777	0.055	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.417	0.056	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.409	0.057	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.982	0.057	1	4
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.387	0.058	1	3
F2	Fluorine diatomic	rFF	1.412		1.471	0.059	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.410	0.060	1	4
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.799	0.063	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.323	0.065	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.712	0.065	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.557	0.066	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.721	0.069	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.082	0.070	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.518	0.070	5	6
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.736	0.070	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	2.005	0.071	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.538	0.071	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.402	0.072	1	2
HNO3	Nitric acid	rNO	1.406		1.480	0.074	1	2
NaLi	lithium sodium	rLiNa	2.889		2.964	0.075	1	2
AlC	Aluminum carbide	rC=Al	1.955		2.032	0.077	1	2
FO	Oxygen monofluoride	rFO	1.354		1.431	0.077	1	2
CF	Fluoromethylidyne	rCF	1.276		1.354	0.078	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.733	0.079	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.322	0.080	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.101	0.080	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.852	0.085	1	4
P2	Phosphorus diatomic	rP#P	1.893		1.979	0.086	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.598	0.088	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.733	0.094	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.702	0.095	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.175	0.098	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.862	0.103	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	2.033	0.104	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.270	0.104	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.401	0.106	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.943	0.109	2	3
SiH3F	monofluorosilane	rSiF	1.595		1.707	0.112	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.611	0.114	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.705	0.115	1	2
SiF	silicon monofluoride	rSiF	1.604		1.721	0.116	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.578	0.116	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.551	0.116	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.694	0.117	1	5
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.283	0.119	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.599	0.123	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.900	0.123	1	4
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.221	0.126	1	2
PS	phosphorus sulfide	rP=S	1.900		2.029	0.129	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.211	0.130	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.563	0.139	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.718	0.139	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.173	0.140	1	4
SF	Monosulfur monofluoride	rSF	1.599		1.741	0.141	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.192	0.142	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.770	0.142	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.840	0.143	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.789	0.143	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.677	0.143	1	2
BrO	Bromine monoxide	rOBr	1.718		1.865	0.147	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.278	0.148	1	2
SO	Sulfur monoxide	rS=O	1.481		1.641	0.159	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.317	0.160	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.168	0.166	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.762	0.166	1	2
S2	Sulfur diatomic	rS=S	1.889		2.056	0.166	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.228	0.167	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.235	0.168	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.766	0.170	1	3
Br2	Bromine diatomic	rBrBr	2.281		2.453	0.172	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.890	0.176	1	3
SSO	Disulfur monoxide	rS=O	1.456		1.638	0.181	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.795	0.184	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.486	0.184	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.322	0.186	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.904	0.191	1	4
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.739	0.194	1	4
SSO	Disulfur monoxide	rS=S	1.884		2.086	0.201	2	3
SCl	sulfur monochloride	rSCl	1.975		2.179	0.203	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.217	0.204	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.196	0.208	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.268	0.209	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.752	0.213	1	5
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.645	0.214	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.811	0.218	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		2.120	0.228	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.873	0.270	1	3
CaO	Calcium monoxide	rOCa	1.822		2.124	0.302	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.453	0.354	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.398	0.358	1	3

291 molecules.