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 MP2=FULL/cc-pVQZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
NaH	sodium hydride	rNaH	1.887	±0.000	1.767	-0.120	1	2
Na2	Sodium diatomic	rNaNa	3.079		2.965	-0.114	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	1.986	-0.092	1	2
CP	Carbon monophosphide	rC#P	1.562		1.502	-0.060	1	2
SiN	Silicon nitride	rSiN	1.575		1.521	-0.054	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.721	-0.054	1	2
NaLi	lithium sodium	rLiNa	2.889		2.837	-0.052	1	2
CN	Cyano radical	rC#N	1.172		1.121	-0.050	1	2
SiC	silicon monocarbide	rCSi	1.722		1.673	-0.049	1	2
C2H	Ethynyl radical	rC#C	1.217		1.168	-0.048	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.488	-0.046	1	2
GeH	germylidene	rGeH	1.588		1.542	-0.046	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.552	-0.044	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.476	-0.035	1	2
C2H2O2	Ethanedial	rCH	1.132		1.098	-0.034	1	3
AlO	Aluminum monoxide	rAlO	1.618		1.584	-0.034	1	2
AlH	aluminum monohydride	rAlH	1.648		1.616	-0.032	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.445	-0.030	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.089	-0.028	1	5
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.453	-0.027	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.088	-0.027	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.408	-0.027	1	2
AlS	Aluminum sulfide	rAlS	2.029		2.002	-0.027	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.488	-0.026	1	3
AlBr	Aluminum monobromide	rAlBr	2.295		2.269	-0.026	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.305	-0.025	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.500	-0.025	1	3
C4H8O2	Ethyl acetate	rCH	1.105		1.080	-0.025	1	7
Br2	Bromine diatomic	rBrBr	2.281		2.257	-0.024	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.628	-0.024	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.134	-0.023	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.329	-0.023	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.674	-0.022	1	2
BrO	Bromine monoxide	rOBr	1.718		1.696	-0.022	1	2
LiOH	lithium hydroxide	rOH	0.969		0.948	-0.021	1	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.834	-0.020	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.510	-0.020	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.935	-0.020	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.110	-0.020	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.440	-0.020	1	2
B2H6	Diborane	rBH	1.200		1.180	-0.020	1	5
CH3CH2CHO	Propanal	rCH	1.103		1.084	-0.019	1	6
NO	Nitric oxide	rN=O	1.154	±0.000	1.135	-0.019	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.906	-0.019	1	4
NH2F	monofluoroamine	rNF	1.433		1.414	-0.019	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.690	-0.019	1	3
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.302	-0.019	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.100	-0.019	1	3
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.916	-0.018	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.772	-0.018	1	2
C2H2O2	Ethanedial	rCC	1.526		1.508	-0.018	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.816	-0.018	2	3
B2H6	Diborane	rBH	1.320		1.303	-0.017	1	3
HS+	sulfur monohydride cation	rSH	1.374		1.357	-0.017	1	2
CH2NH	Methanimine	rCH	1.103		1.086	-0.017	1	3
SiH	Silylidyne	rSiH	1.520		1.503	-0.017	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.459	-0.017	1	3
SiH3Cl	chlorosilane	rSiH	1.475		1.458	-0.017	1	3
F2	Fluorine diatomic	rFF	1.412		1.395	-0.017	1	2
HF+	hydrogen fluoride cation	rHF	1.014		0.998	-0.017	1	2
BN	boron nitride	rB=N	1.325		1.308	-0.017	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.464	-0.016	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.455	-0.016	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.737	-0.016	1	2
CH2	Methylene	rCH	1.085		1.070	-0.015	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.433	-0.015	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.489	-0.015	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.516	-0.015	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.121	-0.015	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.090	-0.015	2	8
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.760	-0.015	1	2
BCl	boron monochloride	rBCl	1.719	±0.000	1.705	-0.015	1	2
C8H8	cubane	rCH	1.097		1.082	-0.015	1	9
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.400	-0.014	1	2
N3	azide radical	rNN	1.181		1.167	-0.014	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.581	-0.014	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.084	-0.014	1	6
CH3CH2CHO	Propanal	rCC	1.509		1.495	-0.014	2	3
C4H8O2	Ethyl acetate	rCC	1.508		1.494	-0.014	1	2
CCl	carbon monochloride	rCCl	1.649		1.635	-0.014	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.278	-0.014	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.501	-0.014	5	6
MgO	magnesium oxide	rMgO	1.749		1.736	-0.013	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.102	-0.013	3	10
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.685	-0.013	1	3
MgH	magnesium monohydride	rMgH	1.730		1.717	-0.012	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.151	-0.012	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.102	-0.012	1	4
CH3CH2CHO	Propanal	rCH	1.096		1.084	-0.012	1	5
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.078	-0.012	1	3
CH3CH2CHO	Propanal	rCC	1.523		1.511	-0.012	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	1.991	-0.012	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.448	-0.012	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.683	-0.012	1	3
GeF	Germanium monofluoride	rFGe	1.745		1.734	-0.012	1	2
CH3CCH	propyne	rCH	1.096		1.085	-0.011	1	5
CH	Methylidyne	rCH	1.120		1.108	-0.011	1	2
BH	Boron monohydride	rBH	1.232		1.221	-0.011	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.290	-0.011	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.007	-0.011	2	6
NH4+	ammonium cation	rHN	1.029	±0.000	1.018	-0.011	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.411	-0.011	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.080	-0.010	1	4
H2CSe	Selenoformaldehyde	rHC	1.090		1.080	-0.010	1	3
CH2CO	Ketene	rCH	1.083		1.072	-0.010	1	4
CH3NO	nitrosomethane	rCH	1.094		1.084	-0.010	1	4
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.334	-0.010	2	3
PH	phosphorus monohydride	rPH	1.422		1.413	-0.010	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.721	-0.010	1	2
BeH	beryllium monohydride	rBeH	1.343		1.333	-0.010	1	2
CF	Fluoromethylidyne	rCF	1.276		1.266	-0.010	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.452	-0.010	1	4
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.964	-0.010	1	2
NH	Imidogen	rNH	1.036		1.027	-0.009	1	2
NF	nitrogen fluoride	rNF	1.317		1.308	-0.009	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.084	-0.009	4	8
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.082	-0.009	1	2
HNO3	Nitric acid	rNO	1.406		1.397	-0.009	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.085	-0.009	4	10
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.072	-0.009	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.758	-0.009	1	4
C3H8	Propane	rCH	1.096		1.087	-0.009	1	4
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.003	-0.009	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.489	-0.008	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.091	-0.008	2	6
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.403	-0.008	1	2
C3H6	Cyclopropane	rCH	1.083		1.075	-0.008	1	4
BH3	boron trihydride	rBH	1.190		1.182	-0.008	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.658	-0.007	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.669	-0.007	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.159	-0.007	1	2
CH3NO	nitrosomethane	rCH	1.092		1.085	-0.007	1	5
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.604	-0.007	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.752	-0.007	1	2
C3H4	cyclopropene	rCH	1.088		1.081	-0.007	1	6
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.084	-0.007	2	5
LiNH2	lithium amide	rLiN	1.736	±0.003	1.730	-0.006	1	2
BS	boron sulfide	rBS	1.609		1.603	-0.006	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.079	-0.006	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.261	-0.006	1	2
Cl2	Chlorine diatomic	rClCl	1.988		1.982	-0.006	1	2
HS-	mercapto anion	rSH	1.343		1.337	-0.006	1	2
HS	Mercapto radical	rSH	1.341		1.335	-0.006	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.076	-0.006	1	4
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.247	-0.006	1	2
D2	Deuterium diatomic	rDD	0.742		0.736	-0.005	1	2
CH4	Methane	rCH	1.087	±0.001	1.082	-0.005	1	2
HD	Deuterium hydride	rDH	0.741		0.736	-0.005	1	2
DO	Hydroxyl-d	rDO	0.970		0.964	-0.005	1	2
H2	Hydrogen diatomic	rHH	0.741		0.736	-0.005	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.087	-0.005	3	6
OH	Hydroxyl radical	rOH	0.970		0.964	-0.005	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.606	-0.005	1	2
SCl	sulfur monochloride	rSCl	1.975		1.971	-0.005	1	2
C3H6	Cyclopropane	rCC	1.501		1.496	-0.005	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.008	-0.005	1	2
MgS	magnesium sulfide	rMgS	2.143		2.138	-0.005	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.088	-0.004	1	3
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.732	-0.004	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.082	-0.004	2	5
LiOH	lithium hydroxide	rLiO	1.582		1.577	-0.004	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.322	-0.004	1	2
C2H2	Acetylene	rCH	1.063		1.059	-0.004	1	3
HCl+	hydrogen chloride cation	rHCl	1.315		1.311	-0.004	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.271	-0.004	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.636	-0.004	1	2
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.271	-0.004	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.079	-0.003	1	3
B2	Boron diatomic	rBB	1.590		1.587	-0.003	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.085	-0.003	1	5
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.221	-0.003	1	2
MgH+	magnesium monohydride cation	rMgH	1.652		1.649	-0.003	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.090	-0.003	1	3
OH-	hydroxide anion	rOH	0.964		0.961	-0.003	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.082	-0.003	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.085	-0.003	4	6
C2H2+	acetylene cation	rCH	1.077	±0.005	1.074	-0.003	1	3
SiH3Cl	chlorosilane	rSiCl	2.051		2.048	-0.002	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.075	-0.002	2	5
C3H4	cyclopropene	rCH	1.072		1.070	-0.002	2	4
HO2	Hydroperoxy radical	rOH	0.971		0.969	-0.002	1	3
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.168	-0.002	1	2
CHONH2	formamide	rNH	1.001		0.999	-0.002	3	6
H2O	Water	rOH	0.958	±0.000	0.956	-0.002	1	2
C2H3	vinyl	rCH	1.085		1.083	-0.002	2	4
BeCl	beryllium monochloride	rBeCl	1.797		1.796	-0.002	1	2
LiO	lithium oxide	rLiO	1.688		1.687	-0.001	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.627	-0.001	1	2
CH3CCH	propyne	rCH	1.060		1.059	-0.001	3	4
Si2	Silicon diatomic	rSiSi	2.246		2.245	-0.001	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.916	-0.001	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.084	-0.001	1	5
Li2	Lithium diatomic	rLiLi	2.673		2.672	-0.001	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.083	-0.001	1	2
PCl	phosphorus chloride	rPCl	2.018		2.017	-0.001	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.785	-0.001	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.198	-0.001	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.344	-0.001	2	3
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.916	-0.001	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.086	-0.000	1	4
CS	carbon monosulfide	rC#S	1.535		1.534	0.000	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.033	0.000	1	4
SF	Monosulfur monofluoride	rSF	1.599		1.599	0.000	1	2
CH2CO	Ketene	rC=O	1.162		1.162	0.000	2	3
BO	boron monoxide	rB=O	1.205		1.205	0.000	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.351	0.000	1	4
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.096	0.001	1	2
CHONH2	formamide	rNH	1.001		1.002	0.001	3	5
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.062	0.001	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.329	0.001	1	3
PF5	Phosphorus pentafluoride	rFP	1.577		1.578	0.001	1	5
NaF	sodium fluoride	rNaF	1.926	±0.000	1.927	0.001	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.893	0.001	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.596	0.002	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.555	0.002	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.309	0.002	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.260	0.002	1	2
BeS	beryllium sulfide	rBe=S	1.742		1.744	0.002	1	2
GeO	Germanium monoxide	rOGe	1.625		1.627	0.003	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.657	0.003	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.161	0.003	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.206	0.003	2	4
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.649	0.003	1	2
HOBr	Hypobromous acid	rOH	0.961		0.964	0.003	1	2
SiF	silicon monofluoride	rSiF	1.604		1.608	0.003	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.024	0.003	1	2
PF	phosphorus monofluoride	rFP	1.593		1.596	0.003	1	2
BeF	Beryllium monofluoride	rBeF	1.361		1.364	0.003	1	2
C2H2	Acetylene	rC#C	1.203		1.206	0.003	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.089	0.003	2	8
LiF	lithium fluoride	rLiF	1.564	±0.000	1.567	0.003	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.071	0.004	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.062	0.004	1	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.132	0.004	1	2
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.507	0.005	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.584	0.005	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.539	0.005	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.935	0.005	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.550	0.005	1	4
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.612	0.005	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.183	0.006	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.094	0.006	2	7
S2	Sulfur diatomic	rS=S	1.889		1.896	0.007	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.597	0.007	1	2
PO-	phosphorus monoxide anion	rOP	1.540		1.547	0.007	1	2
CaO	Calcium monoxide	rOCa	1.822		1.830	0.007	1	2
SO	Sulfur monoxide	rS=O	1.481		1.489	0.008	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.509	0.008	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.893	0.009	2	3
O2	Oxygen diatomic	rO=O	1.208		1.216	0.009	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.506	0.009	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.471	0.009	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.603	0.009	1	2
C2	Carbon diatomic	rC=C	1.243		1.252	0.010	1	2
BeO	beryllium oxide	rBe=O	1.331		1.341	0.010	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.108	0.010	1	2
NO+	nitric oxide cation	rN=O	1.066		1.076	0.011	1	2
C3H5	Allyl radical	rCH	1.069		1.080	0.011	1	2
MgF	Magnesium monofluoride	rMgF	1.750		1.761	0.011	1	2
C2H	Ethynyl radical	rCH	1.047		1.058	0.011	1	3
CFCl	chlorofluoromethylene	rCCl	1.714		1.726	0.012	1	3
PO	Phosphorus monoxide	rP=O	1.476		1.488	0.012	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.523	0.013	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.472	0.015	1	2
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.842	0.017	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.165	0.019	2	4
C3O2	Carbon suboxide	rC=C	1.251		1.271	0.020	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.914	0.021	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.462	0.022	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.515	0.024	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.449	0.025	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.386	0.025	1	2
PS	phosphorus sulfide	rP=S	1.900		1.929	0.029	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.146	0.029	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.501	0.053	5	6
FO	Oxygen monofluoride	rFO	1.354		1.499	0.145	1	2

276 molecules.