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 PBEPBE/TZVP

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.101	-0.429	5	13
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.231	-0.034	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.096	-0.030	3	7
ScH	Scandium monohydride	rScH	1.775	±0.000	1.757	-0.019	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.581	-0.015	2	5
C9H8	Indene	rCC	1.415	±0.170	1.401	-0.014	1	2
C2H2O2	Ethanedial	rCH	1.132		1.118	-0.014	1	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.104	-0.013	1	5
C4H8O2	Ethyl acetate	rCH	1.105		1.095	-0.010	1	7
LiOH	lithium hydroxide	rOH	0.969		0.959	-0.010	1	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.323	-0.006	1	4
C5H8	Ethenylcyclopropane	rCH	1.099		1.093	-0.006	1	6
C10H8	Azulene	rC:C	1.414		1.409	-0.005	7	9
CH3NH2	methyl amine	rCN	1.471	±0.003	1.466	-0.005	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.099	-0.004	1	6
C2H	Ethynyl radical	rC#C	1.217		1.212	-0.004	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.522	-0.003	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.652	-0.003	1	2
B2H6	Diborane	rBH	1.200		1.197	-0.003	1	5
C5H8	Ethenylcyclopropane	rCC	1.475		1.473	-0.002	1	2
C8H8	cubane	rCH	1.097		1.096	-0.001	1	9
C4H8O2	Ethyl acetate	rCC	1.515		1.514	-0.001	5	6
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.497	0.000	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.509	0.000	2	3
CH3CH2CHO	Propanal	rCC	1.523		1.524	0.001	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.537	0.001	1	2
CH2	Methylene	rCH	1.085		1.086	0.001	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.099	0.001	1	6
CH3CH2CH2CH3	Butane	rCC	1.531		1.532	0.001	1	2
B2H6	Diborane	rBH	1.320		1.322	0.002	1	3
C4H8O2	Ethyl acetate	rCC	1.508		1.510	0.002	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.107	0.002	2	8
C10H8	Azulene	rC:C	1.398		1.400	0.002	1	3
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.092	0.002	1	3
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.417	0.002	1	2
CH2NH	Methanimine	rCH	1.103		1.105	0.002	1	3
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.094	0.003	3	9
CH3CH2CHO	Propanal	rCH	1.096		1.099	0.003	1	5
CH3NH2	methyl amine	rNH	1.018	±0.001	1.021	0.003	2	6
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.256	0.003	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.408	0.003	2	9
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.095	0.003	2	7
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.093	0.003	1	4
CN	Cyano radical	rC#N	1.172		1.175	0.003	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.032	0.004	1	2
HClO4	perchloric acid	rOH	0.980		0.984	0.004	3	6
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.229	0.004	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.095	0.005	1	3
CH3CCH	propyne	rCH	1.096		1.101	0.005	1	5
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.185	0.005	1	3
C2H2O2	Ethanedial	rCC	1.526		1.531	0.005	1	2
CH2CO	Ketene	rCH	1.083		1.088	0.005	1	4
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.979	0.005	1	2
CH3NO	nitrosomethane	rCH	1.094		1.100	0.006	1	4
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.516	0.006	2	3
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.099	0.006	4	8
N3	azide radical	rNN	1.181		1.187	0.006	1	2
NO+	nitric oxide cation	rN=O	1.066		1.071	0.006	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.160	0.006	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.100	0.006	4	10
C3H3NO	Oxazole	rCO	1.370	±0.002	1.376	0.006	1	5
CN-	cyanide anion	rC#N	1.177	±0.004	1.183	0.006	1	2
C2H2	Acetylene	rC#C	1.203		1.209	0.006	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.096	0.006	2	5
CH3CHS	Thioacetaldehyde	rCH	1.098		1.105	0.007	2	6
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.418	0.007	1	2
C10H8	naphthalene	rC:C	1.410		1.417	0.007	2	3
N2	Nitrogen diatomic	rN#N	1.098		1.104	0.007	1	2
C4H8	cyclobutane	rCH	1.093		1.100	0.007	1	5
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.089	0.007	2	5
C3H8	Propane	rCH	1.096		1.103	0.007	1	4
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.109	0.007	1	6
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.099	0.007	4	11
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.328	0.007	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.092	0.007	1	2
C3H6	Cyclopropane	rCH	1.083		1.090	0.007	1	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.098	0.007	2	5
O2+	diatomic oxygen cation	rOO	1.116		1.124	0.008	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.126	0.008	1	3
HeH+	Helium hydride cation	rHHe	0.790		0.798	0.008	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.365	0.008	1	2
C2H2	Acetylene	rCH	1.063		1.071	0.008	1	3
C4H8	cyclobutane	rCH	1.091		1.099	0.008	1	6
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.123	0.008	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.123	0.008	3	10
CH2CHCH2CH3	1-Butene	rCC	1.493		1.501	0.008	2	3
C3H6	Cyclopropane	rCC	1.501		1.510	0.009	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.718	0.009	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.123	0.009	1	4
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.762	0.009	1	2
C10H8	Azulene	rCH	1.080		1.089	0.009	9	17
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.108	0.009	2	6
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.108	0.009	1	6
C10H8	Azulene	rCH	1.084		1.093	0.009	4	14
LiNH2	lithium amide	rLiN	1.736	±0.003	1.745	0.009	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.100	0.009	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.168	0.010	1	2
CH3NO	nitrosomethane	rCH	1.092		1.102	0.010	1	5
CH4	Methane	rCH	1.087	±0.001	1.097	0.010	1	2
BN	boron nitride	rB=N	1.325		1.335	0.010	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.485	0.010	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.102	0.010	3	6
F2	Fluorine diatomic	rFF	1.412		1.422	0.010	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.138	0.010	1	2
CH3CCH	propyne	rCH	1.060		1.070	0.010	3	4
BH3	boron trihydride	rBH	1.190		1.200	0.010	1	2
C3H4	cyclopropene	rCH	1.088		1.098	0.010	1	6
C3H3NO	Oxazole	rCH	1.073	±0.001	1.083	0.010	5	8
CH2CHF	Ethene, fluoro-	rCH	1.082		1.092	0.010	1	4
H2	Hydrogen diatomic	rHH	0.741		0.752	0.010	1	2
CH2CO	Ketene	rC=O	1.162		1.172	0.010	2	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.085	0.010	4	7
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.111	0.011	3	8
CH3CHO	Acetaldehyde	rCH	1.086		1.097	0.011	2	5
C3H3NO	Oxazole	rCH	1.075	±0.001	1.086	0.011	2	6
HO2	Hydroperoxy radical	rOO	1.331		1.341	0.011	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.100	0.011	4	10
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.491	0.011	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.026	0.011	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.093	0.011	1	3
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.107	0.011	1	5
NaH	sodium hydride	rNaH	1.887	±0.000	1.898	0.012	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.341	0.012	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.098	0.012	1	5
CH3CH2OH	Ethanol	rCH	1.088		1.100	0.012	1	5
C2H2+	acetylene cation	rCH	1.077	±0.005	1.089	0.012	1	3
C3H4	cyclopropene	rCH	1.072		1.084	0.012	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.100	0.012	4	6
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.104	0.012	1	3
CH2CHF	Ethene, fluoro-	rCH	1.077		1.090	0.013	2	5
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.547	0.013	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.098	0.013	2	4
CH3CHS	Thioacetaldehyde	rCH	1.089		1.102	0.013	1	4
BO	boron monoxide	rB=O	1.205		1.217	0.013	1	2
H2O	Water	rOH	0.958	±0.000	0.971	0.013	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.091	0.013	3	8
C10H8	Azulene	rCH	1.081		1.095	0.013	1	11
C10H8	Azulene	rCH	1.083		1.096	0.013	5	15
CF	Fluoromethylidyne	rCF	1.276		1.289	0.013	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.216	0.013	2	4
FO	Oxygen monofluoride	rFO	1.354		1.368	0.013	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.205	0.013	2	4
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.708	0.013	1	3
C2	Carbon diatomic	rC=C	1.243		1.256	0.013	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.280	0.014	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.560	0.014	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.306	0.014	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.625	0.015	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.389	0.015	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.707	0.015	1	2
O2	Oxygen diatomic	rO=O	1.208		1.222	0.015	1	2
OH-	hydroxide anion	rOH	0.964		0.980	0.016	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.342	0.016	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.933	0.016	1	2
C10H8	Azulene	rC:C	1.377		1.393	0.016	5	7
OH	Hydroxyl radical	rOH	0.970		0.986	0.016	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.109	0.016	1	3
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.570	0.017	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.693	0.017	1	2
HOBr	Hypobromous acid	rOH	0.961		0.978	0.017	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.669	0.017	1	2
C2H3	vinyl	rCH	1.085		1.102	0.017	2	4
C10H8	Azulene	rC:C	1.484		1.501	0.017	7	8
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.102	0.018	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.432	0.018	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.425	0.018	2	3
LiOH	lithium hydroxide	rLiO	1.582		1.599	0.018	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.363	0.018	2	3
NH2CONH2	Urea	rNH	0.998		1.016	0.018	4	8
SiC	silicon monocarbide	rCSi	1.722		1.740	0.018	1	2
BeH	beryllium monohydride	rBeH	1.343		1.361	0.018	1	2
CH	Methylidyne	rCH	1.120		1.139	0.019	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.499	0.019	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.990	0.019	1	3
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.441	0.020	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.327	0.020	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.469	0.020	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.615	0.020	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.481	0.021	1	2
BH	Boron monohydride	rBH	1.232		1.253	0.021	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.497	0.021	1	3
SiH3Cl	chlorosilane	rSiH	1.475		1.496	0.021	1	3
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.296	0.021	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.108	0.022	2	8
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.964	0.022	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.513	0.022	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.366	0.022	2	3
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.669	0.022	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.373	0.022	1	4
HS-	mercapto anion	rSH	1.343		1.366	0.023	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.282	0.024	1	2
HS	Mercapto radical	rSH	1.341		1.365	0.024	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.697	0.024	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.353	0.024	1	3
AsH3	Arsine	rAsH	1.511	±0.000	1.536	0.026	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.919	0.026	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.341	0.026	1	2
PH	phosphorus monohydride	rPH	1.422		1.448	0.026	1	2
C2H	Ethynyl radical	rCH	1.047		1.073	0.026	1	3
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.551	0.026	1	3
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.952	0.027	1	4
C3O2	Carbon suboxide	rC=O	1.146		1.173	0.027	2	4
C3H5	Allyl radical	rCH	1.069		1.096	0.027	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.961	0.027	1	2
BeO	beryllium oxide	rBe=O	1.331		1.358	0.027	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.795	0.028	1	4
C3O2	Carbon suboxide	rC=C	1.251		1.279	0.028	1	2
GeO	Germanium monoxide	rOGe	1.625		1.653	0.028	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.490	0.028	1	4
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.488	0.028	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.625	0.029	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.464	0.029	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.533	0.029	2	3
B2	Boron diatomic	rBB	1.590		1.619	0.029	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.544	0.029	1	3
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.726	0.030	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.527	0.030	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.109	0.031	1	2
GeH	germylidene	rGeH	1.588		1.620	0.032	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.393	0.032	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.640	0.033	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.988	0.033	1	2
SiH	Silylidyne	rSiH	1.520		1.554	0.033	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.046	0.034	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.673	0.034	1	2
PS	phosphorus sulfide	rP=S	1.900		1.934	0.034	1	2
BrO	Bromine monoxide	rOBr	1.718		1.753	0.036	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.206	0.036	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.965	0.036	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.540	0.036	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.057	0.037	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.546	0.037	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.963	0.037	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.501	0.039	1	2
NaLi	lithium sodium	rLiNa	2.889		2.928	0.039	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.463	0.039	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.090	0.040	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.895	0.040	1	2
MgH	magnesium monohydride	rMgH	1.730		1.770	0.041	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.313	0.041	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.208	0.042	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.876	0.042	2	3
PO	Phosphorus monoxide	rP=O	1.476		1.518	0.042	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.620	0.043	1	5
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.201	0.044	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.077	0.044	1	4
LiO	lithium oxide	rLiO	1.688		1.733	0.044	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.775	0.045	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.742	0.045	1	3
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.656	0.045	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.609	0.045	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.209	0.046	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.712	0.046	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.783	0.047	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.824	0.047	1	4
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.143	0.048	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.822	0.048	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.110	0.048	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.794	0.049	1	2
S2	Sulfur diatomic	rS=S	1.889		1.938	0.049	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.180	0.050	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.809	0.050	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.104	0.050	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.403	0.050	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.645	0.050	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.706	0.051	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.464	0.052	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.119	0.052	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.333	0.052	1	2
HNO3	Nitric acid	rNO	1.406		1.458	0.052	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.347	0.053	1	2
SO	Sulfur monoxide	rS=O	1.481		1.534	0.053	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.652	0.053	1	2
SCl	sulfur monochloride	rSCl	1.975		2.029	0.054	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.684	0.055	1	2
SiF	silicon monofluoride	rSiF	1.604		1.660	0.056	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.192	0.056	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.512	0.056	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.592	0.058	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.638	0.059	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.943	0.059	2	3
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.650	0.060	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.491	0.060	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.073	0.061	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.591	0.061	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.954	0.062	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.736	0.063	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.477	0.063	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.051	0.063	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.514	0.066	5	6
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.127	0.068	1	3
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.536	0.069	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.668	0.072	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.721	0.075	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.621	0.076	1	4
CFCl	chlorofluoromethylene	rCCl	1.714		1.790	0.076	1	3
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.488	0.084	1	4
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.626	0.087	1	5
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.674	0.088	1	3
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.175	0.094	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.344	0.102	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.817	0.104	1	4
HClO4	perchloric acid	rOCl	1.641	±0.002	1.767	0.126	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.737	0.134	1	3
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.184	0.181	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.801	0.207	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.522	0.220	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.299	0.259	1	3
CaO	Calcium monoxide	rOCa	1.822		2.135	0.313	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.417	0.318	1	2

310 molecules.