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 M06-2X/TZVP

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.092	-0.438	5	13
Na2	Sodium diatomic	rNaNa	3.079		2.989	-0.090	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.545	-0.051	2	5
F2	Fluorine diatomic	rFF	1.412		1.369	-0.042	1	2
NaLi	lithium sodium	rLiNa	2.889		2.848	-0.041	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.427	-0.040	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.087	-0.039	3	7
ScH	Scandium monohydride	rScH	1.775	±0.000	1.738	-0.037	1	2
C2H2O2	Ethanedial	rCH	1.132		1.104	-0.028	1	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.305	-0.024	1	4
C9H8	Indene	rCC	1.415	±0.170	1.392	-0.023	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.093	-0.023	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.474	-0.023	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.094	-0.023	1	5
FO	Oxygen monofluoride	rFO	1.354		1.332	-0.022	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.311	-0.020	1	2
HNO3	Nitric acid	rNO	1.406		1.386	-0.020	1	2
LiOH	lithium hydroxide	rOH	0.969		0.950	-0.019	1	3
C4H8O2	Ethyl acetate	rCH	1.105		1.086	-0.019	1	7
CN	Cyano radical	rC#N	1.172		1.153	-0.019	1	2
C2H	Ethynyl radical	rC#C	1.217		1.198	-0.018	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.507	-0.018	1	2
O2	Oxygen diatomic	rO=O	1.208		1.191	-0.017	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.137	-0.016	1	2
BN	boron nitride	rB=N	1.325		1.309	-0.016	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.083	-0.016	1	6
NO+	nitric oxide cation	rN=O	1.066		1.050	-0.015	1	2
B2H6	Diborane	rBH	1.200		1.185	-0.015	1	5
C10H8	Azulene	rC:C	1.414		1.399	-0.015	7	9
OCSe	Carbonyl selenide	rC=O	1.159		1.145	-0.014	1	2
N3	azide radical	rNN	1.181		1.167	-0.014	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.090	-0.013	1	6
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.102	-0.013	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.874	-0.013	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.240	-0.012	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.459	-0.012	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.108	-0.011	1	3
C8H8	cubane	rCH	1.097		1.086	-0.011	1	9
N2	Nitrogen diatomic	rN#N	1.098		1.087	-0.011	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.470	-0.010	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.642	-0.010	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.405	-0.010	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.883	-0.010	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.743	-0.010	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.597	-0.010	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.348	-0.010	1	2
CH2NH	Methanimine	rCH	1.103		1.093	-0.010	1	3
CH3CH2CHO	Propanal	rCH	1.105		1.096	-0.009	2	8
CN-	cyanide anion	rC#N	1.177	±0.004	1.168	-0.009	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.482	-0.009	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.215	-0.009	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.171	-0.009	1	3
CF	Fluoromethylidyne	rCF	1.276		1.267	-0.009	1	2
B2H6	Diborane	rBH	1.320		1.312	-0.008	1	3
SiC	silicon monocarbide	rCSi	1.722		1.714	-0.008	1	2
CH2	Methylene	rCH	1.085		1.077	-0.008	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.090	-0.008	1	6
C3H3NO	Oxazole	rCO	1.370	±0.002	1.362	-0.008	1	5
CH3CH2CHO	Propanal	rCH	1.115		1.107	-0.008	3	10
C10H8	Azulene	rC:C	1.398		1.391	-0.007	1	3
CH2CO	Ketene	rC=O	1.162		1.155	-0.007	2	3
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.669	-0.007	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.367	-0.007	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.966	-0.007	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.083	-0.007	1	3
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.322	-0.007	1	2
C2H2	Acetylene	rC#C	1.203		1.196	-0.007	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.121	-0.007	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.404	-0.007	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.071	-0.007	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.107	-0.007	1	4
CH3CH2CHO	Propanal	rCH	1.096		1.089	-0.007	1	5
C10H8	Azulene	rC:C	1.405	±0.001	1.398	-0.006	2	9
CH3NH2	methyl amine	rNH	1.018	±0.001	1.012	-0.006	2	6
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.085	-0.006	3	9
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.086	-0.006	2	7
CH2CHCH2CH3	1-Butene	rCC	1.536		1.530	-0.006	1	2
CH3CCH	propyne	rCH	1.096		1.090	-0.006	1	5
HClO4	perchloric acid	rOH	0.980		0.974	-0.006	3	6
BO	boron monoxide	rB=O	1.205		1.199	-0.006	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.084	-0.006	1	4
C4H8O2	Ethyl acetate	rCC	1.508		1.503	-0.005	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.526	-0.005	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.510	-0.005	5	6
H2CSe	Selenoformaldehyde	rHC	1.090		1.085	-0.005	1	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.470	-0.005	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.010	-0.005	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.520	-0.005	1	3
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.097	-0.005	1	6
CH3CH2CHO	Propanal	rCC	1.509		1.504	-0.005	2	3
CH2CO	Ketene	rCH	1.083		1.078	-0.004	1	4
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.316	-0.004	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.530	-0.004	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.606	-0.004	1	2
CH3NO	nitrosomethane	rCH	1.094		1.090	-0.004	1	4
CH3CH2CHO	Propanal	rCC	1.523		1.519	-0.004	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.094	-0.004	2	6
BeO	beryllium oxide	rBe=O	1.331		1.327	-0.004	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.025	-0.004	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.189	-0.003	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.090	-0.003	4	8
C3H8	Propane	rCH	1.096		1.093	-0.003	1	4
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.550	-0.003	1	2
BH	Boron monohydride	rBH	1.232		1.229	-0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.091	-0.003	4	10
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.088	-0.003	2	5
C4H8	cyclobutane	rCH	1.093		1.091	-0.002	1	5
CH3CHS	Thioacetaldehyde	rCH	1.090		1.088	-0.002	2	5
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.089	-0.002	1	2
BH3	boron trihydride	rBH	1.190		1.188	-0.002	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.083	-0.002	1	2
C3H6	Cyclopropane	rCH	1.083		1.081	-0.002	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.090	-0.002	4	11
C4H8O2	Ethyl acetate	rC=O	1.203		1.201	-0.002	2	4
C4H8O2	Ethyl acetate	rCO	1.345		1.343	-0.002	2	3
BF	Boron monofluoride	rBF	1.267	±0.000	1.265	-0.002	1	2
CH	Methylidyne	rCH	1.120		1.118	-0.002	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.097	-0.002	1	6
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.097	-0.002	2	6
C4H8	cyclobutane	rCH	1.091		1.089	-0.002	1	6
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.508	-0.002	2	3
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.080	-0.002	2	5
C3H6	Cyclopropane	rCC	1.501		1.500	-0.001	1	2
H2	Hydrogen diatomic	rHH	0.741		0.740	-0.001	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.474	-0.001	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.833	-0.001	2	3
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.639	-0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.099	-0.001	3	8
CH3NO	nitrosomethane	rCH	1.092		1.091	-0.001	1	5
C2H2O2	Ethanedial	rCC	1.526		1.525	-0.001	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.692	-0.001	1	2
C3H4	cyclopropene	rCH	1.088		1.088	0.000	1	6
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.096	0.000	1	5
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.258	0.000	1	2
C10H8	Azulene	rCH	1.084		1.084	0.000	4	14
As4	Arsenic tetramer	rAsAs	2.435		2.435	0.000	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.082	0.000	1	4
HeH+	Helium hydride cation	rHHe	0.790		0.790	0.000	1	2
C10H8	Azulene	rCH	1.080		1.080	0.000	9	17
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.092	0.000	3	6
SiH3F	monofluorosilane	rSiH	1.476		1.476	0.000	1	3
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.327	0.001	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.076	0.001	4	7
SiH3Cl	chlorosilane	rSiH	1.475		1.476	0.001	1	3
GeO	Germanium monoxide	rOGe	1.625		1.626	0.001	1	2
C2H2	Acetylene	rCH	1.063		1.064	0.001	1	3
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.547	0.001	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.498	0.001	1	2
C2	Carbon diatomic	rC=C	1.243		1.244	0.001	1	2
C3H3NO	Oxazole	rCH	1.073	±0.001	1.074	0.001	5	8
CH4	Methane	rCH	1.087	±0.001	1.088	0.001	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.699	0.001	1	3
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.943	0.001	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.596	0.001	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.093	0.001	1	3
CH3CHO	Acetaldehyde	rCH	1.086		1.087	0.001	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.091	0.002	4	10
CH3Br	methyl bromide	rCH	1.082	±0.001	1.084	0.002	1	3
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.697	0.002	1	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.077	0.002	2	6
OH-	hydroxide anion	rOH	0.964		0.966	0.002	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.482	0.002	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.091	0.002	1	4
PS	phosphorus sulfide	rP=S	1.900		1.902	0.002	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.598	0.002	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.088	0.002	1	5
H2O	Water	rOH	0.958	±0.000	0.960	0.002	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.347	0.003	2	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.353	0.003	1	4
CH3CH2OH	Ethanol	rCH	1.088		1.091	0.003	1	5
SO+	sulfur monoxide cation	rO=S	1.424		1.427	0.003	1	2
C3H4	cyclopropene	rCH	1.072		1.075	0.003	2	4
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.268	0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.091	0.003	4	6
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.088	0.003	2	4
LiNH2	lithium amide	rLiN	1.736	±0.003	1.739	0.003	1	2
CH3CCH	propyne	rCH	1.060		1.063	0.003	3	4
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.332	0.003	1	3
CHONH2	formamide	rNH	1.001		1.004	0.003	3	6
HO2	Hydroperoxy radical	rOH	0.971		0.974	0.003	1	3
BF3	Borane, trifluoro-	rBF	1.307		1.310	0.003	1	2
OH	Hydroxyl radical	rOH	0.970		0.973	0.004	1	2
PH	phosphorus monohydride	rPH	1.422		1.426	0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.411	0.004	2	3
C2H2+	acetylene cation	rCH	1.077	±0.005	1.080	0.004	1	3
C10H8	naphthalene	rC:C	1.410		1.414	0.004	2	3
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.921	0.004	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.097	0.004	1	3
C10H8	Azulene	rCH	1.081		1.085	0.004	1	11
SiH	Silylidyne	rSiH	1.520		1.524	0.004	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.081	0.004	2	5
C10H8	Azulene	rCH	1.083		1.087	0.004	5	15
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.677	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.082	0.004	3	8
HOBr	Hypobromous acid	rOH	0.961		0.966	0.005	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.453	0.005	1	2
C2H3	vinyl	rCH	1.085		1.090	0.005	2	4
BeH	beryllium monohydride	rBeH	1.343		1.348	0.005	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.652	0.005	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.935	0.005	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.152	0.006	2	4
CH2CHCH2CH3	1-Butene	rCC	1.493		1.499	0.006	2	3
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.090	0.006	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.468	0.006	1	4
SiH+	silicon monohydride cation	rSiH	1.504		1.510	0.006	1	2
CHONH2	formamide	rNH	1.001		1.007	0.006	3	5
OCSe	Carbonyl selenide	rC=Se	1.709		1.716	0.007	1	3
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.421	0.007	1	2
HS	Mercapto radical	rSH	1.341		1.348	0.007	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.299	0.007	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.517	0.007	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.467	0.007	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.467	0.007	1	2
C10H8	Azulene	rC:C	1.484		1.492	0.008	7	8
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.020	0.008	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.470	0.008	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.934	0.008	1	2
C10H8	Azulene	rC:C	1.377		1.385	0.008	5	7
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.934	0.009	1	4
HS-	mercapto anion	rSH	1.343		1.352	0.009	1	2
NH2CONH2	Urea	rNH	0.998		1.007	0.009	4	8
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.284	0.010	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.096	0.010	2	8
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.769	0.010	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.487	0.011	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.177	0.011	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.432	0.011	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.707	0.011	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.522	0.011	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.778	0.011	1	4
HCl+	hydrogen chloride cation	rHCl	1.315		1.326	0.011	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.945	0.011	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.594	0.012	1	2
GeH	germylidene	rGeH	1.588		1.601	0.013	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.590	0.013	1	5
SSO	Disulfur monoxide	rS=S	1.884		1.897	0.013	2	3
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.642	0.014	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.374	0.014	1	2
BrO	Bromine monoxide	rOBr	1.718		1.731	0.014	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.793	0.016	1	4
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.173	0.016	1	2
MgH	magnesium monohydride	rMgH	1.730		1.746	0.016	1	2
C3H5	Allyl radical	rCH	1.069		1.086	0.017	1	2
S2	Sulfur diatomic	rS=S	1.889		1.906	0.017	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.474	0.017	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.617	0.018	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.731	0.018	1	4
C2H	Ethynyl radical	rCH	1.047		1.065	0.019	1	3
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.755	0.019	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.974	0.019	1	2
SO	Sulfur monoxide	rS=O	1.481		1.501	0.020	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.686	0.020	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.912	0.021	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.293	0.021	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.752	0.021	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.272	0.021	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.525	0.021	2	3
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.536	0.022	1	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.877	0.022	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.663	0.022	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.618	0.022	1	3
GeF	Germanium monofluoride	rFGe	1.745		1.767	0.022	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.797	0.022	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.435	0.023	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.305	0.023	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.558	0.024	1	2
B2	Boron diatomic	rBB	1.590		1.614	0.024	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.670	0.024	1	2
LiO	lithium oxide	rLiO	1.688		1.713	0.025	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.679	0.025	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.120	0.025	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.046	0.025	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.076	0.026	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.699	0.026	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.440	0.026	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.060	0.027	1	4
HSSSH	trisulfane	rSS	2.054	±0.000	2.081	0.027	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.572	0.027	1	4
PF2	Phosphorus difluoride	rPF	1.579		1.606	0.027	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.164	0.028	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.622	0.028	1	2
SiF	silicon monofluoride	rSiF	1.604		1.633	0.029	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.593	0.029	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.615	0.030	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.633	0.030	1	3
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.201	0.031	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.570	0.031	1	5
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.093	0.031	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.621	0.031	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.091	0.032	1	3
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.045	0.033	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.163	0.033	1	2
SCl	sulfur monochloride	rSCl	1.975		2.009	0.033	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.022	0.034	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.690	0.035	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.102	0.035	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.467	0.036	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.200	0.036	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.650	0.039	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.123	0.042	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.759	0.045	1	3
AlBr	Aluminum monobromide	rAlBr	2.295		2.340	0.045	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.450	0.046	1	4
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.401	0.048	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.579	0.049	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.510	0.062	5	6
KH	Potassium hydride	rKH	2.243	±0.001	2.327	0.084	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.167	0.165	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.780	0.187	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.490	0.189	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.272	0.232	1	3
CaO	Calcium monoxide	rOCa	1.822		2.120	0.298	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.404	0.305	1	2

313 molecules.