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 HSEh1PBE/3-21G*

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
Na2	Sodium diatomic	rNaNa	3.079		2.312	-0.767	1	2
C4H10O	Methyl propyl ether	rCC	1.530		1.097	-0.433	5	13
NaF	sodium fluoride	rNaF	1.926	±0.000	1.823	-0.103	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.730	-0.045	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.537	-0.045	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.524	-0.040	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.092	-0.034	3	7
C2H2O2	Ethanedial	rCH	1.132		1.102	-0.030	1	3
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.520	-0.026	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.712	-0.024	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.274	-0.020	1	2
C9H8	Indene	rCC	1.415	±0.170	1.396	-0.019	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.099	-0.018	1	5
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.094	-0.017	3	4
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.256	-0.016	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.090	-0.015	1	7
C2H2O2	Ethanedial	rCC	1.526		1.511	-0.015	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.420	-0.015	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.085	-0.014	1	6
LiO	lithium oxide	rLiO	1.688		1.676	-0.012	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.763	-0.012	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.309	-0.011	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.363	-0.011	1	2
C8H8	cubane	rCH	1.097		1.086	-0.011	1	9
Br2	Bromine diatomic	rBrBr	2.281		2.270	-0.011	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.160	-0.010	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.932	-0.010	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.351	-0.009	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.094	-0.009	1	6
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.321	-0.008	1	2
B2H6	Diborane	rBH	1.200		1.192	-0.008	1	5
CH3CH2CHO	Propanal	rCH	1.115		1.108	-0.007	3	10
C10H8	Azulene	rC:C	1.414		1.407	-0.007	7	9
C2H	Ethynyl radical	rC#C	1.217		1.209	-0.007	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.887	-0.007	1	2
CH2NH	Methanimine	rCH	1.103		1.097	-0.006	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.108	-0.006	1	4
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.347	-0.006	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.219	-0.005	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.072	-0.005	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.087	-0.005	2	7
C10H8	Azulene	rC:C	1.398		1.394	-0.004	1	3
C5H8	Ethenylcyclopropane	rCC	1.475		1.471	-0.004	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.094	-0.004	1	6
CH3CH2CHO	Propanal	rCH	1.105		1.101	-0.004	2	8
C4H8O2	Ethyl acetate	rCC	1.508		1.504	-0.004	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.087	-0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.087	-0.004	3	9
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.642	-0.004	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.651	-0.004	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.289	-0.003	1	2
CH2	Methylene	rCH	1.085		1.082	-0.003	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.261	-0.003	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.087	-0.003	1	3
CH3NO	nitrosomethane	rCH	1.094		1.091	-0.003	1	4
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.093	-0.002	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.478	-0.002	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.094	-0.002	1	5
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.853	-0.002	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.073	-0.002	2	6
H2CS	Thioformaldehyde	rC=S	1.611		1.609	-0.002	1	2
PS	phosphorus sulfide	rP=S	1.900		1.899	-0.001	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.089	-0.001	1	3
CH3NH2	methyl amine	rCN	1.471	±0.003	1.470	-0.001	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.508	-0.001	2	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.074	-0.001	4	7
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.089	-0.001	1	4
C3H3NO	Oxazole	rCH	1.073	±0.001	1.072	-0.001	5	8
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.165	-0.001	1	2
B2H6	Diborane	rBH	1.320		1.319	-0.001	1	3
C3H4	cyclopropene	rCH	1.072		1.071	-0.001	2	4
CH2CO	Ketene	rCH	1.083		1.082	0.000	1	4
SiC	silicon monocarbide	rCSi	1.722		1.722	0.000	1	2
C2H2	Acetylene	rCH	1.063		1.063	0.000	1	3
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.082	0.000	2	5
C3H4	cyclopropene	rCH	1.088		1.088	0.000	1	6
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.253	0.000	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.553	0.000	1	2
C3H6	Cyclopropane	rCH	1.083		1.084	0.001	1	4
CH3CCH	propyne	rCH	1.096		1.097	0.001	1	5
C10H8	Azulene	rCH	1.080		1.080	0.001	9	17
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.778	0.001	1	4
C4H8	cyclobutane	rCH	1.093		1.094	0.001	1	5
C4H8	cyclobutane	rCH	1.091		1.092	0.001	1	6
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.511	0.001	2	3
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.095	0.001	4	10
C2H2	Acetylene	rC#C	1.203		1.204	0.001	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.094	0.001	4	8
C10H8	Azulene	rC:C	1.405	±0.001	1.406	0.002	2	9
CH2CHF	Ethene, fluoro-	rCH	1.082		1.084	0.002	1	4
C3H8	Propane	rCH	1.096		1.098	0.002	1	4
CH3CHS	Thioacetaldehyde	rCH	1.098		1.100	0.002	2	6
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.094	0.002	4	11
CH3CHS	Thioacetaldehyde	rCH	1.090		1.092	0.002	2	5
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.093	0.002	2	5
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.675	0.002	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.104	0.002	1	6
C2H2+	acetylene cation	rCH	1.077	±0.005	1.079	0.002	1	3
CH3CCH	propyne	rCH	1.060		1.062	0.002	3	4
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.715	0.002	1	4
CH3NH2	methyl amine	rNH	1.018	±0.001	1.020	0.002	2	6
C4H8O2	Ethyl acetate	rCC	1.515		1.517	0.002	5	6
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.102	0.002	3	8
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.101	0.002	1	6
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.101	0.002	2	6
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.088	0.003	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.160	0.003	1	2
C10H8	Azulene	rCH	1.084		1.087	0.003	4	14
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.500	0.003	1	2
CH3NO	nitrosomethane	rCH	1.092		1.095	0.003	1	5
SiH3Cl	chlorosilane	rSiCl	2.051		2.053	0.003	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.756	0.003	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.712	0.003	1	3
HCl+	hydrogen chloride cation	rHCl	1.315		1.318	0.003	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.749	0.004	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.933	0.004	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.529	0.004	1	3
CH3CH2CHO	Propanal	rCC	1.523		1.527	0.004	1	2
LiOH	lithium hydroxide	rOH	0.969		0.973	0.004	1	3
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.699	0.004	1	3
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.473	0.004	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.582	0.005	1	5
CH3CH2CH2CH3	Butane	rCC	1.531		1.536	0.005	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.097	0.005	3	6
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.101	0.005	1	5
C10H8	naphthalene	rC:C	1.410		1.415	0.005	2	3
CH3CHS	Thioacetaldehyde	rCH	1.089		1.094	0.005	1	4
CH2CHF	Ethene, fluoro-	rCH	1.077		1.083	0.006	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.095	0.006	4	10
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.098	0.006	1	3
H2	Hydrogen diatomic	rHH	0.741		0.747	0.006	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.092	0.006	2	5
CH4	Methane	rCH	1.087	±0.001	1.093	0.006	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.542	0.006	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.094	0.006	4	6
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.092	0.006	1	5
CH3CH2OH	Ethanol	rCH	1.088		1.095	0.007	1	5
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.654	0.007	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.699	0.007	1	2
C10H8	Azulene	rCH	1.083		1.089	0.007	5	15
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.167	0.007	2	3
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.085	0.007	3	8
C10H8	Azulene	rCH	1.081		1.088	0.007	1	11
SSO	Disulfur monoxide	rS=S	1.884		1.891	0.007	2	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.036	0.007	1	2
S2	Sulfur diatomic	rS=S	1.889		1.896	0.007	1	2
BH3	boron trihydride	rBH	1.190		1.197	0.007	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.040	0.007	1	4
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.092	0.007	2	4
CN	Cyano radical	rC#N	1.172		1.179	0.007	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.061	0.007	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.498	0.008	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.090	0.008	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.604	0.008	1	3
HeH+	Helium hydride cation	rHHe	0.790		0.798	0.008	1	2
SiF	silicon monofluoride	rSiF	1.604		1.612	0.008	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.488	0.008	1	2
SiI4	silicon tetraiodide	rSiI	2.432	±0.005	2.440	0.008	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.094	0.008	3	5
SiH3Cl	chlorosilane	rSiH	1.475		1.483	0.009	1	3
HS	Mercapto radical	rSH	1.341		1.350	0.009	1	2
C10H8	Azulene	rC:C	1.377		1.386	0.009	5	7
C2H3	vinyl	rCH	1.085		1.094	0.009	2	4
PH	phosphorus monohydride	rPH	1.422		1.431	0.009	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.093	0.009	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.740	0.009	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.934	0.009	1	4
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.484	0.009	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.095	0.009	1	4
CH3CH2O	Ethoxy radical	rCH	1.085		1.094	0.009	1	5
HCCl	Chloromethylene	rCH	1.119	±0.036	1.128	0.010	1	3
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.146	0.010	1	2
CHONH2	formamide	rNH	1.001		1.011	0.010	3	6
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.540	0.010	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.284	0.010	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.486	0.010	1	3
SiH+	silicon monohydride cation	rSiH	1.504		1.514	0.010	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.339	0.010	1	4
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.944	0.010	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.605	0.011	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.072	0.011	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.433	0.011	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.472	0.012	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.505	0.012	2	3
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.602	0.012	1	2
CHONH2	formamide	rNH	1.001		1.013	0.012	3	5
AlI	Aluminum monoiodide	rAlI	2.537	±0.000	2.550	0.012	1	2
XeF2	Xenon difluoride	rFXe	1.974	±0.000	1.987	0.013	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.111	0.013	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.749	0.013	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.190	0.013	1	2
HS-	mercapto anion	rSH	1.343		1.357	0.013	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.106	0.013	1	3
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.548	0.013	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.462	0.013	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.081	0.014	1	2
SiH	Silylidyne	rSiH	1.520		1.534	0.014	1	2
NO+	nitric oxide cation	rN=O	1.066		1.080	0.015	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.027	0.015	1	2
C2	Carbon diatomic	rC=C	1.243		1.258	0.015	1	2
SCl	sulfur monochloride	rSCl	1.975		1.991	0.015	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.102	0.016	2	8
Cl2+	chlorine diatomic cation	rClCl	1.892		1.907	0.016	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.430	0.016	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.104	0.016	2	7
C3H6	Cyclopropane	rCC	1.501		1.517	0.016	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.267	0.016	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.596	0.017	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.478	0.017	1	4
OCSe	Carbonyl selenide	rC=O	1.159		1.176	0.017	1	2
C2H	Ethynyl radical	rCH	1.047		1.064	0.017	1	3
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.344	0.018	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.134	0.018	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.529	0.019	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.032	0.019	1	2
XeF4	Xenon tetrafluoride	rFXe	1.935	±0.000	1.955	0.020	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.078	0.020	1	3
C3H5	Allyl radical	rCH	1.069		1.089	0.020	1	2
C10H8	Azulene	rC:C	1.484		1.504	0.020	7	8
N3	azide radical	rNN	1.181		1.201	0.020	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.482	0.020	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.480	0.020	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.787	0.020	1	4
C4H8O2	Ethyl acetate	rC=O	1.203		1.223	0.020	2	4
C5H6	Propellane	rCC	1.525	±0.002	1.546	0.021	1	2
CH2CO	Ketene	rC=O	1.162		1.183	0.021	2	3
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.152	0.021	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.607	0.022	1	3
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.214	0.022	2	4
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.088	0.022	1	4
HClO4	perchloric acid	rOH	0.980		1.002	0.022	3	6
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.367	0.023	2	3
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.520	0.023	1	2
BH	Boron monohydride	rBH	1.232		1.255	0.023	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.699	0.023	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.015	0.023	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.490	0.023	1	2
BN	boron nitride	rB=N	1.325		1.348	0.023	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.152	0.023	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.910	0.023	1	2
BeH	beryllium monohydride	rBeH	1.343		1.366	0.024	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.449	0.025	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.680	0.025	1	2
CH	Methylidyne	rCH	1.120		1.145	0.025	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.559	0.025	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.980	0.025	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.384	0.026	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.626	0.027	1	2
BeO	beryllium oxide	rBe=O	1.331		1.358	0.027	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.861	0.027	2	3
AsH3	Arsine	rAsH	1.511	±0.000	1.538	0.027	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.015	0.027	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.669	0.028	1	3
HOCl	hypochlorous acid	rOH	0.973	±0.002	1.001	0.028	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.787	0.028	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.504	0.028	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.442	0.028	1	2
GeO	Germanium monoxide	rOGe	1.625		1.653	0.028	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.398	0.028	1	5
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.444	0.029	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.374	0.029	2	3
F2	Fluorine diatomic	rFF	1.412		1.441	0.029	1	2
IF	Iodine monofluoride	rFI	1.910		1.939	0.030	1	2
HOI	Hypoiodous acid	rOI	1.994	±0.000	2.024	0.030	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.461	0.030	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.696	0.030	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.443	0.031	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.338	0.031	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.535	0.031	2	3
BO	boron monoxide	rB=O	1.205		1.235	0.031	1	2
HOI	Hypoiodous acid	rOH	0.967	±0.008	0.998	0.031	1	3
SSO	Disulfur monoxide	rS=O	1.456		1.487	0.031	1	2
CI4	tetraiodomethane	rCI	2.157	±0.010	2.188	0.031	1	2
HO2	Hydroperoxy radical	rOH	0.971		1.003	0.032	1	3
MgH	magnesium monohydride	rMgH	1.730		1.762	0.033	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.444	0.033	1	2
H2O	Water	rOH	0.958	±0.000	0.991	0.033	1	2
GeH	germylidene	rGeH	1.588		1.622	0.034	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.362	0.034	1	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.188	0.034	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.642	0.035	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.386	0.035	1	4
H2Te	Hydrogen Telluride	rHTe	1.651	±0.000	1.687	0.036	1	2
TeH	Telluryl radical	rHTe	1.656	±0.000	1.693	0.037	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.201	0.037	1	2
SbH3	Stibine	rSbH	1.700	±0.000	1.737	0.037	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.552	0.037	1	3
NSe	Nitrogen monoselenide	rN=Se	1.652		1.689	0.038	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.184	0.038	2	4
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.430	0.038	1	2
HOBr	Hypobromous acid	rOH	0.961		0.999	0.038	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.583	0.038	1	4
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.580	0.041	1	5
OH	Hydroxyl radical	rOH	0.970		1.012	0.042	1	2
B2	Boron diatomic	rBB	1.590		1.632	0.042	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.449	0.042	2	3
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.223	0.043	1	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.638	0.043	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.310	0.043	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.365	0.044	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.741	0.045	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.743	0.045	1	3
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.685	0.046	1	2
SO	Sulfur monoxide	rS=O	1.481		1.527	0.046	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.963	0.046	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.674	0.046	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.452	0.048	1	4
CF	Fluoromethylidyne	rCF	1.276		1.324	0.048	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.068	0.053	1	2
TeO	Tellurium monoxide	rO=Te	1.825		1.878	0.053	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.074	0.054	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.657	0.054	1	3
C5H6	Propellane	rCC	1.596	±0.005	1.652	0.056	2	5
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.657	0.061	1	2
HNO3	Nitric acid	rNO	1.406		1.470	0.064	1	2
BrO	Bromine monoxide	rOBr	1.718		1.783	0.065	1	2
FO	Oxygen monofluoride	rFO	1.354		1.421	0.067	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.184	0.068	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.517	0.069	5	6
KH	Potassium hydride	rKH	2.243	±0.001	2.313	0.070	1	2
NaLi	lithium sodium	rLiNa	2.889		2.963	0.074	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.335	0.077	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.412	0.081	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.693	0.082	1	2
O2	Oxygen diatomic	rO=O	1.208		1.290	0.082	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.758	0.085	1	2
OH-	hydroxide anion	rOH	0.964		1.051	0.087	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.804	0.090	1	3
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.686	0.093	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.443	0.141	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.225	0.144	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.170	0.168	1	2
CaO	Calcium monoxide	rOCa	1.822		2.039	0.217	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		1.444	0.345	1	2

335 molecules.