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 HF/aug-cc-pVQZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
F2	Fluorine diatomic	rFF	1.412		1.327	-0.085	1	2
HNO3	Nitric acid	rNO	1.406		1.330	-0.076	1	2
NH2F	monofluoroamine	rNF	1.433		1.375	-0.058	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.778	-0.056	2	3
O2+	diatomic oxygen cation	rOO	1.116		1.061	-0.056	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.554	-0.053	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.646	-0.052	1	3
NS+	nitrogen sulfide cation	rNS	1.440		1.389	-0.051	1	2
O2	Oxygen diatomic	rO=O	1.208		1.158	-0.050	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.376	-0.048	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.591	-0.048	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.713	-0.046	1	2
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.779	-0.046	1	2
FO	Oxygen monofluoride	rFO	1.354		1.310	-0.044	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.585	-0.043	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.116	-0.043	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.448	-0.043	1	2
C2H2O2	Ethanedial	rCH	1.132		1.091	-0.041	1	3
P2	Phosphorus diatomic	rP#P	1.893		1.853	-0.041	1	2
NO+	nitric oxide cation	rN=O	1.066		1.025	-0.040	1	2
BeO	beryllium oxide	rBe=O	1.331		1.291	-0.040	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.417	-0.040	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.114	-0.039	1	2
LiOH	lithium hydroxide	rOH	0.969		0.930	-0.039	1	3
BN	boron nitride	rB=N	1.325		1.288	-0.037	1	2
SO	Sulfur monoxide	rS=O	1.481		1.445	-0.037	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.615	-0.036	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.440	-0.036	1	2
PO-	phosphorus monoxide anion	rOP	1.540		1.505	-0.035	1	2
HF+	hydrogen fluoride cation	rHF	1.014		0.980	-0.034	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.428	-0.034	1	2
GeO	Germanium monoxide	rOGe	1.625		1.591	-0.034	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.512	-0.033	1	4
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.464	-0.033	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.066	-0.032	1	2
N3	azide radical	rNN	1.181		1.149	-0.032	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.299	-0.032	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.086	-0.031	1	5
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.943	-0.031	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.569	-0.030	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.223	-0.030	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.480	-0.030	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.085	-0.030	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.136	-0.030	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.862	-0.029	1	2
CH2CO	Ketene	rC=O	1.162		1.133	-0.029	2	3
SSO	Disulfur monoxide	rS=S	1.884		1.856	-0.029	2	3
HCCl	Chloromethylene	rCH	1.119	±0.036	1.090	-0.028	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.618	-0.028	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.077	-0.028	1	7
MgO	magnesium oxide	rMgO	1.749		1.721	-0.028	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.294	-0.027	1	2
NF	nitrogen fluoride	rNF	1.317		1.291	-0.026	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.102	-0.026	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.151	-0.026	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.349	-0.026	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.320	-0.025	2	3
HO2	Hydroperoxy radical	rOH	0.971		0.946	-0.025	1	3
BO	boron monoxide	rB=O	1.205		1.180	-0.025	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.147	-0.025	1	2
CF	Fluoromethylidyne	rCF	1.276		1.252	-0.024	1	2
CN	Cyano radical	rC#N	1.172		1.148	-0.024	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.556	-0.024	1	2
CS	carbon monosulfide	rC#S	1.535		1.512	-0.023	1	2
C2H2	Acetylene	rC#C	1.203		1.179	-0.023	1	2
S2	Sulfur diatomic	rS=S	1.889		1.866	-0.023	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.730	-0.023	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.653	-0.023	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.530	-0.023	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.713	-0.023	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.388	-0.023	1	2
OH-	hydroxide anion	rOH	0.964		0.942	-0.022	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.081	-0.022	1	6
BF	Boron monofluoride	rBF	1.267	±0.000	1.245	-0.021	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.203	-0.021	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	0.997	-0.021	2	6
PF5	Phosphorus pentafluoride	rPF	1.534		1.513	-0.021	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.182	-0.021	2	4
PF5	Phosphorus pentafluoride	rFP	1.577		1.556	-0.021	1	5
CH2NH	Methanimine	rCH	1.103		1.083	-0.020	1	3
H2CS	Thioformaldehyde	rC=S	1.611		1.591	-0.020	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.272	-0.020	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.897	-0.020	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.770	-0.020	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.451	-0.020	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.897	-0.020	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.009	-0.019	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.461	-0.019	1	2
OH	Hydroxyl radical	rOH	0.970		0.950	-0.019	1	2
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.454	-0.019	1	3
PF+	phosphorus monofluoride cation	rFP	1.500		1.481	-0.019	1	2
C8H8	cubane	rCH	1.097		1.078	-0.019	1	9
HOBr	Hypobromous acid	rOH	0.961		0.942	-0.019	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.416	-0.019	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.332	-0.019	1	4
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.239	-0.019	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.516	-0.019	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.310	-0.018	1	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.457	-0.018	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.097	-0.018	3	10
SiF	silicon monofluoride	rSiF	1.604		1.586	-0.018	1	2
H2O	Water	rOH	0.958	±0.000	0.940	-0.018	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.096	-0.018	1	4
CH3CH2CHO	Propanal	rCH	1.105		1.087	-0.018	2	8
GeF	Germanium monofluoride	rFGe	1.745		1.728	-0.017	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.912	-0.017	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.508	-0.017	1	3
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.648	-0.017	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.073	-0.017	1	3
C3O2	Carbon suboxide	rC=O	1.146		1.129	-0.017	2	4
B2H6	Diborane	rBH	1.200		1.183	-0.017	1	5
NH	Imidogen	rNH	1.036		1.020	-0.016	1	2
BeS	beryllium sulfide	rBe=S	1.742		1.726	-0.016	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.579	-0.016	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.074	-0.016	1	3
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.715	-0.016	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.328	-0.016	2	3
CH2	Methylene	rCH	1.085		1.069	-0.016	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.074	-0.016	1	4
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.141	-0.016	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.082	-0.016	1	6
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	1.997	-0.015	1	2
CH	Methylidyne	rCH	1.120		1.105	-0.015	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.076	-0.015	1	2
CH3CCH	propyne	rCH	1.096		1.081	-0.015	1	5
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.576	-0.014	1	2
CH2CO	Ketene	rCH	1.083		1.069	-0.014	1	4
CH3NO	nitrosomethane	rCH	1.094		1.080	-0.014	1	4
BF3	Borane, trifluoro-	rBF	1.307		1.293	-0.014	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.082	-0.014	1	5
C2H	Ethynyl radical	rC#C	1.217		1.203	-0.013	1	2
P2H4	Diphosphine	rPH	1.417		1.404	-0.013	1	3
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.072	-0.013	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.078	-0.013	2	5
CHONH2	formamide	rNH	1.001		0.988	-0.013	3	6
C4H8O2	1,3-Dioxane	rCO	1.393		1.381	-0.012	1	2
BH	Boron monohydride	rBH	1.232		1.220	-0.012	1	2
LiO	lithium oxide	rLiO	1.688		1.676	-0.012	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.762	-0.012	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.087	-0.012	2	6
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.082	-0.011	4	8
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.083	-0.011	4	10
CH2CHF	Ethene, fluoro-	rCH	1.082		1.071	-0.011	1	4
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.125	-0.011	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.643	-0.011	1	2
MgOH	magnesium hydroxide	rOH	0.940		0.929	-0.011	1	3
PH	phosphorus monohydride	rPH	1.422		1.412	-0.011	1	2
BS	boron sulfide	rBS	1.609		1.598	-0.011	1	2
C3H8	Propane	rCH	1.096		1.085	-0.011	1	4
P2H4	Diphosphine	rPH	1.414		1.404	-0.010	1	4
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.586	-0.010	1	2
C3H6	Cyclopropane	rCH	1.083		1.073	-0.010	1	4
HS	Mercapto radical	rSH	1.341		1.331	-0.010	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.845	-0.010	1	2
CHONH2	formamide	rNH	1.001		0.991	-0.010	3	5
CH3NO	nitrosomethane	rCH	1.092		1.082	-0.010	1	5
HS-	mercapto anion	rSH	1.343		1.334	-0.010	1	2
Cl2	Chlorine diatomic	rClCl	1.988		1.978	-0.010	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.554	-0.009	1	2
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.266	-0.009	1	2
C2H2	Acetylene	rCH	1.063		1.054	-0.009	1	3
BeF	Beryllium monofluoride	rBeF	1.361		1.352	-0.009	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.083	-0.009	1	3
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.266	-0.009	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.273	-0.008	1	2
C3H4	cyclopropene	rCH	1.088		1.080	-0.008	1	6
AlS	Aluminum sulfide	rAlS	2.029		2.021	-0.008	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.413	-0.008	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.069	-0.008	1	3
D2	Deuterium diatomic	rDD	0.742		0.734	-0.008	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.407	-0.008	1	2
H2	Hydrogen diatomic	rHH	0.741		0.734	-0.008	1	2
HD	Deuterium hydride	rDH	0.741		0.734	-0.008	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.075	-0.008	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.084	-0.008	3	6
MgOH	magnesium hydroxide	rMgO	1.767		1.760	-0.007	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.529	-0.007	1	2
C3H4	cyclopropene	rCH	1.072		1.065	-0.007	2	4
SiH+	silicon monohydride cation	rSiH	1.504		1.497	-0.007	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.453	-0.007	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.468	-0.007	1	3
C2H3	vinyl	rCH	1.085		1.078	-0.007	2	4
CH3CHO	Acetaldehyde	rCH	1.086		1.079	-0.007	2	5
CH3CCH	propyne	rCH	1.060		1.053	-0.007	3	4
SiH3F	monofluorosilane	rSiH	1.476		1.470	-0.006	1	3
LiOH	lithium hydroxide	rLiO	1.582		1.576	-0.006	1	2
C3H6	Cyclopropane	rCC	1.501		1.495	-0.006	1	2
MgS	magnesium sulfide	rMgS	2.143		2.137	-0.006	1	2
SiH	Silylidyne	rSiH	1.520		1.514	-0.006	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.502	-0.006	1	2
CH4	Methane	rCH	1.087	±0.001	1.082	-0.005	1	2
C2H2O2	Ethanedial	rCC	1.526		1.521	-0.005	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.080	-0.005	2	4
CH3CH2CH2CH3	Butane	rCC	1.531		1.526	-0.005	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.072	-0.005	2	5
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.079	-0.005	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.088	-0.005	1	3
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.076	-0.005	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.927	-0.005	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.083	-0.005	4	6
CH3CH2CHO	Propanal	rCC	1.509		1.504	-0.005	2	3
LiNH2	lithium amide	rLiN	1.736	±0.003	1.731	-0.005	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.690	-0.005	1	3
C4H8O2	Ethyl acetate	rCC	1.515		1.510	-0.005	5	6
CH3CH2OH	Ethanol	rCH	1.088		1.084	-0.004	1	5
SiH4	Silane	rSiH	1.480	±0.000	1.475	-0.004	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.456	-0.004	1	2
MgH+	magnesium monohydride cation	rMgH	1.652		1.648	-0.004	1	2
C2	Carbon diatomic	rC=C	1.243		1.239	-0.003	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.693	-0.003	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.520	-0.003	1	2
BH3	boron trihydride	rBH	1.190		1.187	-0.003	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.083	-0.002	1	5
BeH	beryllium monohydride	rBeH	1.343		1.340	-0.002	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.509	-0.002	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.011	-0.002	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.084	-0.002	1	4
B2H6	Diborane	rBH	1.320		1.318	-0.002	1	3
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.766	-0.001	1	4
CH3CH2O	Ethoxy radical	rCH	1.088		1.087	-0.001	2	7
GeH	germylidene	rGeH	1.588		1.587	-0.001	1	2
BCl	boron monochloride	rBCl	1.719	±0.000	1.719	-0.001	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.924	-0.001	1	4
AlH	aluminum monohydride	rAlH	1.648		1.648	0.000	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.462	0.000	1	4
CH3CH2OH	Ethanol	rCH	1.086		1.086	0.000	2	8
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.059	0.000	1	3
ScH	Scandium monohydride	rScH	1.775	±0.000	1.777	0.001	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.330	0.004	1	2
MgH	magnesium monohydride	rMgH	1.730		1.734	0.004	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.931	0.005	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.940	0.006	1	2
C3H5	Allyl radical	rCH	1.069		1.076	0.007	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.501	0.008	2	3
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.104	0.008	1	2
C2H	Ethynyl radical	rCH	1.047		1.055	0.009	1	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.606	0.011	1	2
CCl	carbon monochloride	rCCl	1.649		1.661	0.012	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.063	0.012	1	2
SCl	sulfur monochloride	rSCl	1.975		1.988	0.013	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.528	0.013	1	3
C3O2	Carbon suboxide	rC=C	1.251		1.264	0.013	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.810	0.013	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.046	0.013	1	4
AlC	Aluminum carbide	rC=Al	1.955		1.970	0.015	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.037	0.017	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.079	0.018	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.086	0.019	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.149	0.019	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.728	0.019	1	3
CFCl	chlorofluoromethylene	rCCl	1.714		1.734	0.020	1	3
BrO	Bromine monoxide	rOBr	1.718		1.738	0.021	1	2
PS	phosphorus sulfide	rP=S	1.900		1.922	0.022	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.189	0.025	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.196	0.025	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.104	0.026	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.639	0.028	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.919	0.033	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.530	0.033	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.329	0.034	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.396	0.035	1	2
SiC	silicon monocarbide	rCSi	1.722		1.757	0.036	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.825	0.039	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.397	0.045	1	2
B2	Boron diatomic	rBB	1.590		1.636	0.046	1	2
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.548	0.046	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.584	0.054	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.510	0.062	5	6
AlO	Aluminum monoxide	rAlO	1.618		1.685	0.067	1	2
NaLi	lithium sodium	rLiNa	2.889		2.999	0.110	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.784	0.111	1	2

271 molecules.