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 QCISD(T)/6-311G*

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.099	-0.431	5	13
LiO	lithium oxide	rLiO	1.688		1.593	-0.096	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.004	-0.074	1	2
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.721	-0.024	1	2
C2H2O2	Ethanedial	rCH	1.132		1.110	-0.022	1	3
LiOH	lithium hydroxide	rOH	0.969		0.951	-0.018	1	3
HeH+	Helium hydride cation	rHHe	0.790		0.772	-0.018	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.102	-0.015	1	5
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.314	-0.015	1	4
CuH	Copper monohydride	rCuH	1.463		1.448	-0.015	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.001	-0.014	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.313	-0.008	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.096	-0.007	1	6
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.966	-0.007	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.575	-0.006	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.462	-0.005	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.475	-0.005	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.024	-0.005	1	2
B2H6	Diborane	rBH	1.200		1.196	-0.004	1	5
CH2NH	Methanimine	rCH	1.103		1.100	-0.003	1	3
CH3CH2CHO	Propanal	rCH	1.105		1.103	-0.002	2	8
CH3NH2	methyl amine	rNH	1.018	±0.001	1.016	-0.002	2	6
CH2	Methylene	rCH	1.085		1.084	-0.001	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.089	-0.001	1	3
CH3NH2	methyl amine	rCN	1.471	±0.003	1.471	0.000	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.090	0.000	1	4
HS+	sulfur monohydride cation	rSH	1.374		1.375	0.000	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.115	0.000	3	10
CH3CCH	propyne	rCH	1.096		1.097	0.001	1	5
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.293	0.001	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.097	0.001	1	5
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.918	0.001	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.091	0.001	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.115	0.001	1	4
H2O	Water	rOH	0.958	±0.000	0.959	0.001	1	2
CH2CO	Ketene	rCH	1.083		1.084	0.001	1	4
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.092	0.001	1	2
CH3NO	nitrosomethane	rCH	1.094		1.095	0.001	1	4
HO2	Hydroperoxy radical	rOH	0.971		0.972	0.001	1	3
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.918	0.001	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.538	0.002	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.023	0.002	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.738	0.002	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.333	0.002	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.534	0.003	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.528	0.003	1	2
DO	Hydroxyl-d	rDO	0.970		0.973	0.003	1	2
OH	Hydroxyl radical	rOH	0.970		0.973	0.003	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.162	0.003	1	2
C2H2O2	Ethanedial	rCC	1.526		1.529	0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.096	0.003	4	8
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.097	0.003	4	10
O2	Oxygen diatomic	rO=O	1.208		1.211	0.004	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.529	0.004	1	3
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.086	0.004	2	5
C2H	Ethynyl radical	rC#C	1.217		1.221	0.004	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.089	0.004	1	2
HNO3	Nitric acid	rNO	1.406		1.410	0.004	1	2
CH3NO	nitrosomethane	rCH	1.092		1.097	0.005	1	5
D2	Deuterium diatomic	rDD	0.742		0.746	0.005	1	2
B2H6	Diborane	rBH	1.320		1.325	0.005	1	3
H2	Hydrogen diatomic	rHH	0.741		0.746	0.005	1	2
HD	Deuterium hydride	rDH	0.741		0.746	0.005	1	2
C4H8	cyclobutane	rCH	1.093		1.099	0.005	1	5
C3H6	Cyclopropane	rCH	1.083		1.088	0.005	1	4
C2H2	Acetylene	rCH	1.063		1.069	0.006	1	3
CH3CH2CHO	Propanal	rCC	1.523		1.529	0.006	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.570	0.006	1	2
CF	Fluoromethylidyne	rCF	1.276		1.282	0.006	1	2
NF	nitrogen fluoride	rNF	1.317		1.323	0.006	1	2
BCl	boron monochloride	rBCl	1.719	±0.000	1.726	0.006	1	2
CH3I	methyl iodide	rCH	1.084	±0.003	1.090	0.006	1	3
C3H4	cyclopropene	rCH	1.088		1.094	0.006	1	6
CH2CHF	Ethene, fluoro-	rCH	1.082		1.088	0.006	1	4
BeO	beryllium oxide	rBe=O	1.331		1.337	0.006	1	2
C2H5I	Ethyl iodide	rHC	1.093		1.099	0.006	2	6
C4H8	cyclobutane	rCH	1.091		1.097	0.006	1	6
SiH3Cl	chlorosilane	rSiH	1.475		1.482	0.007	1	3
SiH3F	monofluorosilane	rSiH	1.476		1.483	0.007	1	3
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.187	0.007	1	3
NH	Imidogen	rNH	1.036		1.043	0.007	1	2
CH4	Methane	rCH	1.087	±0.001	1.094	0.007	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.084	0.007	1	3
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.680	0.007	1	2
NO+	nitric oxide cation	rN=O	1.066		1.073	0.007	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.272	0.007	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.274	0.007	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.162	0.008	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.359	0.008	1	4
SiH4	Silane	rSiH	1.480	±0.000	1.488	0.008	1	2
CH2CO	Ketene	rC=O	1.162		1.170	0.008	2	3
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.100	0.008	1	3
BeCl	beryllium monochloride	rBeCl	1.797		1.805	0.008	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.094	0.008	2	5
CH3Br	methyl bromide	rCH	1.082	±0.001	1.091	0.008	1	3
CH3CH2CHO	Propanal	rCC	1.509		1.518	0.009	2	3
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.337	0.009	1	3
CH3CCH	propyne	rCH	1.060		1.069	0.009	3	4
SiN	Silicon nitride	rSiN	1.575		1.584	0.009	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.316	0.009	1	2
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.452	0.009	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.138	0.009	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.262	0.009	1	2
BO	boron monoxide	rB=O	1.205		1.214	0.009	1	2
BH3	boron trihydride	rBH	1.190		1.200	0.010	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.339	0.010	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.324	0.010	1	2
P2H4	Diphosphine	rPH	1.417		1.427	0.010	1	3
N3	azide radical	rNN	1.181		1.191	0.010	1	2
C3H4	cyclopropene	rCH	1.072		1.082	0.010	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.098	0.010	4	6
CH2CHF	Ethene, fluoro-	rCH	1.077		1.087	0.010	2	5
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.125	0.010	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.354	0.010	2	3
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.235	0.010	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.515	0.010	1	2
CH	Methylidyne	rCH	1.120		1.130	0.010	1	2
CP	Carbon monophosphide	rC#P	1.562		1.573	0.011	1	2
MgOH	magnesium hydroxide	rOH	0.940		0.951	0.011	1	3
P2H4	Diphosphine	rPH	1.414		1.425	0.011	1	4
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.095	0.011	1	2
FO	Oxygen monofluoride	rFO	1.354		1.365	0.011	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.104	0.011	1	3
C5H6	Propellane	rCC	1.596	±0.005	1.607	0.011	2	5
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.172	0.011	2	3
C2H3	vinyl	rCH	1.085		1.097	0.012	2	4
SiH2F2	difluorosilane	rSiH	1.462		1.474	0.012	1	4
N2	Nitrogen diatomic	rN#N	1.098		1.110	0.012	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.472	0.012	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.565	0.012	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.659	0.012	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.780	0.013	1	4
C2H2	Acetylene	rC#C	1.203		1.216	0.013	1	2
C3H6	Cyclopropane	rCC	1.501		1.515	0.014	1	2
OH-	hydroxide anion	rOH	0.964		0.978	0.014	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.341	0.015	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.506	0.015	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.626	0.015	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.957	0.015	1	2
BH	Boron monohydride	rBH	1.232		1.248	0.015	1	2
AlH	aluminum monohydride	rAlH	1.648		1.663	0.015	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.971	0.015	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.067	0.016	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.509	0.016	2	3
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.049	0.016	1	4
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.187	0.016	1	2
C10H8	naphthalene	rC:C	1.410		1.427	0.017	2	3
BeF	Beryllium monofluoride	rBeF	1.361		1.378	0.017	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.872	0.017	1	2
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.292	0.017	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.292	0.017	1	2
HS	Mercapto radical	rSH	1.341		1.358	0.017	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.795	0.018	1	4
DS	Mercapto-d	rSD	1.341		1.358	0.018	1	2
CaF	Calcium monofluoride	rFCa	1.967	±0.001	1.985	0.018	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.515	0.018	1	2
CS	carbon monosulfide	rC#S	1.535		1.553	0.018	1	2
PH	phosphorus monohydride	rPH	1.422		1.440	0.018	1	2
SiH	Silylidyne	rSiH	1.520		1.538	0.018	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.528	0.018	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.771	0.018	1	2
BS	boron sulfide	rBS	1.609		1.628	0.018	1	2
PS	phosphorus sulfide	rP=S	1.900		1.919	0.019	1	2
C2	Carbon diatomic	rC=C	1.243		1.261	0.019	1	2
AlS	Aluminum sulfide	rAlS	2.029		2.048	0.019	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.944	0.019	1	4
Li2	Lithium diatomic	rLiLi	2.673		2.693	0.020	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.946	0.020	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.954	0.020	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.715	0.020	1	3
BeH	beryllium monohydride	rBeH	1.343		1.363	0.020	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.950	0.020	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.914	0.020	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.469	0.021	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.730	0.021	1	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.496	0.021	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.518	0.021	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	1.998	0.022	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.616	0.022	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.083	0.022	1	2
BeS	beryllium sulfide	rBe=S	1.742		1.764	0.022	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.088	0.022	1	4
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.952	0.022	2	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.618	0.023	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.169	0.023	2	4
PO	Phosphorus monoxide	rP=O	1.476		1.499	0.023	1	2
SiF	silicon monofluoride	rSiF	1.604		1.627	0.023	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.558	0.023	1	2
C2H	Ethynyl radical	rCH	1.047		1.070	0.023	1	3
HS-	mercapto anion	rSH	1.343		1.366	0.023	1	2
C3H5	Allyl radical	rCH	1.069		1.093	0.024	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.091	0.024	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.615	0.025	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.632	0.025	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.440	0.025	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.702	0.025	1	2
Si2	Silicon diatomic	rSiSi	2.246		2.272	0.026	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.678	0.026	1	2
MgOH	magnesium hydroxide	rMgO	1.767		1.793	0.026	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.387	0.026	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.681	0.027	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.019	0.027	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.299	0.027	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.607	0.027	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.227	0.028	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.802	0.028	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.079	0.028	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.420	0.028	1	2
CCl	carbon monochloride	rCCl	1.649		1.678	0.029	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.489	0.029	1	2
F2	Fluorine diatomic	rFF	1.412		1.441	0.029	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.461	0.030	1	2
PF	phosphorus monofluoride	rFP	1.593		1.623	0.030	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.541	0.030	1	2
GeO	Germanium monoxide	rOGe	1.625		1.655	0.030	1	2
SO	Sulfur monoxide	rS=O	1.481		1.512	0.031	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.452	0.031	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.282	0.031	1	2
MgF	Magnesium monofluoride	rMgF	1.750		1.782	0.032	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.488	0.032	1	2
CH3I	methyl iodide	rCI	2.136	±0.002	2.168	0.033	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.629	0.033	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.679	0.033	1	2
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.536	0.034	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.046	0.034	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.580	0.035	1	4
GeH	germylidene	rGeH	1.588		1.623	0.035	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.550	0.035	1	3
S2	Sulfur diatomic	rS=S	1.889		1.926	0.037	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.200	0.037	1	2
MgS	magnesium sulfide	rMgS	2.143		2.179	0.037	1	2
MgH	magnesium monohydride	rMgH	1.730		1.768	0.038	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.195	0.038	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.639	0.040	1	2
HI+	Hydrogen iodide cation	rHI	1.632	±0.000	1.672	0.040	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.738	0.041	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.580	0.041	1	5
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.637	0.041	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.394	0.042	1	2
HI	Hydrogen iodide	rHI	1.609	±0.000	1.651	0.042	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.929	0.042	1	2
PCl	phosphorus chloride	rPCl	2.018		2.060	0.043	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.212	0.046	1	2
MgO	magnesium oxide	rMgO	1.749		1.795	0.046	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.931	0.046	2	3
CFCl	chlorofluoromethylene	rCCl	1.714		1.761	0.047	1	3
As4	Arsenic tetramer	rAsAs	2.435		2.482	0.047	1	2
CaCl	calcium monochloride	rClCa	2.437		2.484	0.048	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.291	0.048	1	2
NaLi	lithium sodium	rLiNa	2.889		2.941	0.052	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.783	0.052	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.333	0.052	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.720	0.054	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.192	0.056	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.138	0.057	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.803	0.058	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.817	0.058	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.061	0.058	1	2
SCl	sulfur monochloride	rSCl	1.975		2.035	0.060	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.689	0.061	1	2
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.531	0.062	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.052	0.064	1	2
BrO	Bromine monoxide	rOBr	1.718		1.783	0.065	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.779	0.066	1	4
IF	Iodine monofluoride	rFI	1.910		1.978	0.069	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.392	0.071	1	2
I2	Iodine diatomic	rII	2.665		2.744	0.078	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.608	0.078	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.711	0.108	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.414	0.315	1	2

270 molecules.