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 PBEPBEultrafine/6-31+G**

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.104	-0.426	5	13
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.225	-0.040	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.099	-0.027	3	7
ScH	Scandium monohydride	rScH	1.775	±0.000	1.754	-0.021	1	2
C2H2O2	Ethanedial	rCH	1.132		1.119	-0.013	1	3
OCSe	Carbonyl selenide	rC=Se	1.709		1.699	-0.010	1	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.107	-0.010	1	5
C5H6	Propellane	rCC	1.596	±0.005	1.587	-0.009	2	5
C4H8O2	Ethyl acetate	rCH	1.105		1.097	-0.008	1	7
LiOH	lithium hydroxide	rOH	0.969		0.962	-0.007	1	3
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.750	-0.003	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.468	-0.003	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.096	-0.003	1	6
CrH	Chromium hydride	rHCr	1.655	±0.001	1.653	-0.002	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.101	-0.002	1	6
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.328	-0.001	1	4
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.692	-0.001	1	2
C10H8	Azulene	rC:C	1.414		1.414	0.000	7	9
C5H6	Propellane	rCC	1.525	±0.002	1.525	0.000	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.475	0.000	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.535	0.000	1	2
B2H6	Diborane	rBH	1.200		1.200	0.000	1	5
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.696	0.001	1	3
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.323	0.002	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.512	0.003	2	3
C5H8	Ethenylcyclopropane	rCC	1.475		1.478	0.003	1	2
C8H8	cubane	rCH	1.097		1.100	0.003	1	9
C4H8O2	Ethyl acetate	rCC	1.515		1.518	0.003	5	6
B2H6	Diborane	rBH	1.320		1.324	0.004	1	3
CH2	Methylene	rCH	1.085		1.089	0.004	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.102	0.004	1	6
C2H2O2	Ethanedial	rCC	1.526		1.530	0.004	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.512	0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.419	0.004	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.109	0.004	2	8
CH2CHCH2CH3	1-Butene	rCC	1.536		1.541	0.005	1	2
CH2NH	Methanimine	rCH	1.103		1.108	0.005	1	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.034	0.005	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.528	0.005	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.096	0.005	3	9
CH3NH2	methyl amine	rNH	1.018	±0.001	1.023	0.005	2	6
CH3CH2CH2CH3	Butane	rCC	1.531		1.536	0.005	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.795	0.005	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.101	0.005	1	5
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.098	0.006	2	7
C2H	Ethynyl radical	rC#C	1.217		1.222	0.006	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.504	0.007	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.299	0.007	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.949	0.007	1	2
CH3CCH	propyne	rCH	1.096		1.103	0.007	1	5
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.684	0.007	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.098	0.007	1	3
NSe	Nitrogen monoselenide	rN=Se	1.652		1.660	0.008	1	2
CH2CO	Ketene	rCH	1.083		1.090	0.008	1	4
As4	Arsenic tetramer	rAsAs	2.435		2.443	0.008	1	2
C10H8	Azulene	rC:C	1.398		1.406	0.008	1	3
C10H8	Azulene	rC:C	1.405	±0.001	1.413	0.008	2	9
CH3NO	nitrosomethane	rCH	1.094		1.102	0.008	1	4
C3H3NO	Oxazole	rCO	1.370	±0.002	1.378	0.008	1	5
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.518	0.008	2	3
H2	Hydrogen diatomic	rHH	0.741		0.750	0.008	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.101	0.008	4	8
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.982	0.008	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.539	0.009	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.103	0.009	4	10
CH3CHS	Thioacetaldehyde	rCH	1.098		1.107	0.009	2	6
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.420	0.009	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.489	0.009	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.091	0.009	2	5
CH3CH2CHO	Propanal	rCH	1.115		1.124	0.009	3	10
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.111	0.009	1	6
H2Se	Hydrogen selenide	rSeH	1.460		1.469	0.009	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.099	0.009	2	5
HS+	sulfur monohydride cation	rSH	1.374		1.384	0.010	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.124	0.010	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.102	0.010	4	11
C3H8	Propane	rCH	1.096		1.106	0.010	1	4
C3H3NO	Oxazole	rCO	1.357	±0.003	1.367	0.010	1	2
C4H8	cyclobutane	rCH	1.093		1.104	0.010	1	5
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.101	0.010	1	2
C3H6	Cyclopropane	rCH	1.083		1.094	0.011	1	4
C2H2	Acetylene	rCH	1.063		1.074	0.011	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.102	0.011	2	5
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.096	0.011	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.264	0.011	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.342	0.012	1	2
C4H8	cyclobutane	rCH	1.091		1.103	0.012	1	6
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.111	0.012	2	6
C10H8	Azulene	rCH	1.084		1.096	0.012	4	14
C10H8	Azulene	rCH	1.080		1.091	0.012	9	17
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.111	0.012	1	6
CH2CHF	Ethene, fluoro-	rCH	1.082		1.094	0.012	1	4
C10H8	naphthalene	rC:C	1.410		1.422	0.012	2	3
CH2CHCH2CH3	1-Butene	rCC	1.493		1.505	0.012	2	3
CH3NO	nitrosomethane	rCH	1.092		1.104	0.012	1	5
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.104	0.012	3	6
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.427	0.013	1	2
CH4	Methane	rCH	1.087	±0.001	1.100	0.013	1	2
C3H3NO	Oxazole	rCH	1.073	±0.001	1.086	0.013	5	8
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.113	0.013	3	8
C3H3NO	Oxazole	rCH	1.075	±0.001	1.088	0.013	2	6
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.109	0.013	1	5
C3H3NO	Oxazole	rCH	1.075	±0.001	1.088	0.013	4	7
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.238	0.013	1	2
CN	Cyano radical	rC#N	1.172		1.185	0.013	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.524	0.013	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.099	0.013	2	5
CH3CCH	propyne	rCH	1.060		1.073	0.013	3	4
C3H4	cyclopropene	rCH	1.088		1.102	0.014	1	6
C3H6	Cyclopropane	rCC	1.501		1.515	0.014	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.103	0.014	4	10
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.194	0.014	1	3
OH-	hydroxide anion	rOH	0.964		0.978	0.014	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.687	0.014	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.462	0.014	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.096	0.014	1	3
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.435	0.014	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.029	0.014	1	2
N3	azide radical	rNN	1.181		1.195	0.014	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.091	0.015	1	3
CH3CH2OH	Ethanol	rCH	1.088		1.103	0.015	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.101	0.015	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.107	0.015	1	3
H2O	Water	rOH	0.958	±0.000	0.973	0.015	1	2
BN	boron nitride	rB=N	1.325		1.340	0.015	1	2
F2	Fluorine diatomic	rFF	1.412		1.427	0.015	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.092	0.015	2	5
C3H4	cyclopropene	rCH	1.072		1.087	0.015	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.103	0.015	4	6
NO	Nitric oxide	rN=O	1.154	±0.000	1.169	0.015	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.100	0.015	2	4
C10H8	Azulene	rCH	1.083		1.098	0.016	5	15
C10H8	Azulene	rCH	1.081		1.097	0.016	1	11
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.094	0.016	3	8
CH3CHS	Thioacetaldehyde	rCH	1.089		1.105	0.016	1	4
C2H2	Acetylene	rC#C	1.203		1.219	0.016	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.627	0.016	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.570	0.017	1	2
FO	Oxygen monofluoride	rFO	1.354		1.371	0.017	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.346	0.017	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.497	0.017	1	2
BO	boron monoxide	rB=O	1.205		1.222	0.017	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.195	0.018	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.134	0.018	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.495	0.018	1	3
N2	Nitrogen diatomic	rN#N	1.098		1.116	0.018	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.112	0.019	1	3
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.363	0.019	2	3
SiH3Cl	chlorosilane	rSiH	1.475		1.494	0.019	1	3
GeH	germylidene	rGeH	1.588		1.607	0.019	1	2
OH	Hydroxyl radical	rOH	0.970		0.988	0.019	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.936	0.019	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.103	0.019	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.178	0.019	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.294	0.019	1	2
C2H3	vinyl	rCH	1.085		1.104	0.019	2	4
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.031	0.019	1	2
NO+	nitric oxide cation	rN=O	1.066		1.085	0.019	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.277	0.019	1	2
C10H8	Azulene	rC:C	1.484		1.504	0.020	7	8
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.372	0.020	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.427	0.020	2	3
BeH	beryllium monohydride	rBeH	1.343		1.362	0.020	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.334	0.020	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.365	0.020	2	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.148	0.020	1	2
CH2CO	Ketene	rC=O	1.162		1.182	0.020	2	3
PN	Phosphorus mononitride	rP#N	1.491		1.511	0.020	1	2
HS-	mercapto anion	rSH	1.343		1.364	0.021	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.946	0.021	1	4
HS	Mercapto radical	rSH	1.341		1.362	0.021	1	2
O2	Oxygen diatomic	rO=O	1.208		1.229	0.021	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.668	0.021	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.992	0.021	1	3
C4H8O2	Ethyl acetate	rC=O	1.203		1.224	0.021	2	4
CH	Methylidyne	rCH	1.120		1.142	0.022	1	2
C10H8	Azulene	rC:C	1.377		1.399	0.022	5	7
BF	Boron monofluoride	rBF	1.267	±0.000	1.289	0.022	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.618	0.022	1	2
C2	Carbon diatomic	rC=C	1.243		1.265	0.023	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.759	0.023	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.957	0.023	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.538	0.024	1	3
CH3CH2OH	Ethanol	rCH	1.086		1.110	0.024	2	8
PH	phosphorus monohydride	rPH	1.422		1.446	0.024	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.549	0.024	1	3
BF3	Borane, trifluoro-	rBF	1.307		1.331	0.024	1	2
BH	Boron monohydride	rBH	1.232		1.257	0.024	1	2
CF	Fluoromethylidyne	rCF	1.276		1.301	0.025	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.792	0.025	1	4
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.486	0.026	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.487	0.026	1	4
NaLi	lithium sodium	rLiNa	2.889		2.916	0.027	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.953	0.027	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.379	0.028	1	4
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.525	0.028	1	2
C2H	Ethynyl radical	rCH	1.047		1.076	0.029	1	3
C3H5	Allyl radical	rCH	1.069		1.098	0.029	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.358	0.030	1	3
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.670	0.030	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.612	0.030	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.201	0.031	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.535	0.031	2	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.197	0.031	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.189	0.032	1	2
SiH	Silylidyne	rSiH	1.520		1.552	0.032	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.988	0.033	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.111	0.033	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.537	0.033	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.084	0.033	1	2
PS	phosphorus sulfide	rP=S	1.900		1.934	0.034	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.285	0.034	1	2
LiO	lithium oxide	rLiO	1.688		1.723	0.035	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.964	0.035	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.599	0.035	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.316	0.035	1	2
BrO	Bromine monoxide	rOBr	1.718		1.753	0.035	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.396	0.036	1	2
B2	Boron diatomic	rBB	1.590		1.626	0.036	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.546	0.036	1	2
MgH	magnesium monohydride	rMgH	1.730		1.766	0.036	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.631	0.036	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.182	0.036	2	4
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.644	0.037	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.499	0.037	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.332	0.037	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.309	0.037	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.201	0.037	1	2
HNO3	Nitric acid	rNO	1.406		1.443	0.037	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.070	0.037	1	4
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.133	0.037	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.462	0.038	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.736	0.039	1	3
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.650	0.039	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.061	0.040	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.516	0.040	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.818	0.041	1	4
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.896	0.041	1	2
GeO	Germanium monoxide	rOGe	1.625		1.667	0.042	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.779	0.043	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.180	0.044	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.621	0.044	1	5
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.106	0.044	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.289	0.046	1	2
S2	Sulfur diatomic	rS=S	1.889		1.936	0.047	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.806	0.047	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.115	0.048	1	2
SCl	sulfur monochloride	rSCl	1.975		2.024	0.048	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.644	0.050	1	2
SO	Sulfur monoxide	rS=O	1.481		1.531	0.050	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.507	0.051	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.783	0.052	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.936	0.052	2	3
GeF	Germanium monofluoride	rFGe	1.745		1.798	0.053	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.682	0.053	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.653	0.054	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.710	0.055	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.486	0.055	1	2
SiF	silicon monofluoride	rSiF	1.604		1.661	0.056	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.591	0.057	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.045	0.057	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.948	0.057	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.116	0.058	1	3
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.723	0.058	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.833	0.059	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.650	0.060	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.640	0.061	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.529	0.062	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.778	0.064	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.712	0.066	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.662	0.066	1	3
C4H8O2	Ethyl acetate	rCO	1.448		1.518	0.070	5	6
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.621	0.076	1	4
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.623	0.084	1	5
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.803	0.090	1	4
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.176	0.095	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.725	0.122	1	3
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.716	0.122	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.455	0.153	1	2
CaO	Calcium monoxide	rOCa	1.822		2.060	0.238	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.419	0.320	1	2

281 molecules.