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 CCSD(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		1.592	-0.096	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.001	-0.077	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
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.313	-0.016	1	4
CH3CH2CH2CH3	Butane	rCH	1.117		1.102	-0.015	1	5
HF+	hydrogen fluoride cation	rHF	1.014		1.000	-0.014	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.456	-0.011	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	-0.007	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		1.099	-0.004	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
HO2	Hydroperoxy radical	rOO	1.331		1.330	0.000	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.476	0.000	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.471	0.000	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.115	0.000	3	10
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
CH3CCH	propyne	rCH	1.096		1.097	0.001	1	5
NO	Nitric oxide	rN=O	1.154	±0.000	1.154	0.001	1	2
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
HNO3	Nitric acid	rNO	1.406		1.407	0.001	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.918	0.001	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.115	0.001	1	4
H2CSe	Selenoformaldehyde	rHC	1.090		1.091	0.001	1	3
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.746	0.001	1	2
H2O	Water	rOH	0.958	±0.000	0.959	0.001	1	2
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
CH2CO	Ketene	rCH	1.083		1.084	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
OCSe	Carbonyl selenide	rC=O	1.159		1.160	0.002	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.538	0.002	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.738	0.002	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.022	0.002	1	2
C2H	Ethynyl radical	rC#C	1.217		1.219	0.002	1	2
C2H2O2	Ethanedial	rCC	1.526		1.528	0.002	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.528	0.003	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.534	0.003	1	2
O2	Oxygen diatomic	rO=O	1.208		1.210	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
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
NF	nitrogen fluoride	rNF	1.317		1.321	0.004	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.529	0.004	1	3
FO	Oxygen monofluoride	rFO	1.354		1.358	0.004	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.086	0.004	2	5
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.089	0.004	1	2
CF	Fluoromethylidyne	rCF	1.276		1.280	0.004	1	2
SiN	Silicon nitride	rSiN	1.575		1.579	0.004	1	2
CH3NO	nitrosomethane	rCH	1.092		1.097	0.005	1	5
CrH	Chromium hydride	rHCr	1.655	±0.001	1.660	0.005	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.269	0.005	1	2
BCl	boron monochloride	rBCl	1.719	±0.000	1.724	0.005	1	2
B2H6	Diborane	rBH	1.320		1.325	0.005	1	3
D2	Deuterium diatomic	rDD	0.742		0.746	0.005	1	2
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
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.120	0.005	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.569	0.005	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.529	0.006	1	2
C2H2	Acetylene	rCH	1.063		1.069	0.006	1	3
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.186	0.006	1	3
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
C2H5I	Ethyl iodide	rHC	1.093		1.099	0.006	2	6
C4H8	cyclobutane	rCH	1.091		1.097	0.006	1	6
NO+	nitric oxide cation	rN=O	1.066		1.072	0.006	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.481	0.007	1	3
SiH3F	monofluorosilane	rSiH	1.476		1.483	0.007	1	3
BF	Boron monofluoride	rBF	1.267	±0.000	1.273	0.007	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.680	0.007	1	2
BO	boron monoxide	rB=O	1.205		1.211	0.007	1	2
CH2CO	Ketene	rC=O	1.162		1.169	0.007	2	3
CH4	Methane	rCH	1.087	±0.001	1.094	0.007	1	2
NH	Imidogen	rNH	1.036		1.043	0.007	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.084	0.007	1	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.358	0.007	1	4
BeCl	beryllium monochloride	rBeCl	1.797		1.805	0.008	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.488	0.008	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.336	0.008	1	3
N3	azide radical	rNN	1.181		1.189	0.008	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.100	0.008	1	3
CH3CHO	Acetaldehyde	rCH	1.086		1.094	0.008	2	5
CH3Br	methyl bromide	rCH	1.082	±0.001	1.090	0.008	1	3
CH3CH2CHO	Propanal	rCC	1.509		1.517	0.008	2	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.136	0.008	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.315	0.008	1	2
CH3CCH	propyne	rCH	1.060		1.069	0.009	3	4
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.262	0.009	1	2
CP	Carbon monophosphide	rC#P	1.562		1.571	0.009	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.338	0.009	1	2
BH3	boron trihydride	rBH	1.190		1.199	0.009	1	2
P2H4	Diphosphine	rPH	1.417		1.426	0.009	1	3
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.234	0.010	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.324	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
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.354	0.010	2	3
MgOH	magnesium hydroxide	rOH	0.940		0.950	0.010	1	3
C5H6	Propellane	rCC	1.596	±0.005	1.606	0.010	2	5
SiH+	silicon monohydride cation	rSiH	1.504		1.514	0.010	1	2
CH	Methylidyne	rCH	1.120		1.130	0.010	1	2
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.453	0.010	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.564	0.011	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.588	0.011	1	5
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
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.171	0.011	2	3
CH3NH2	methyl amine	rCH	1.093	±0.000	1.104	0.011	1	3
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.658	0.011	1	2
C2H3	vinyl	rCH	1.085		1.097	0.012	2	4
SiH2F2	difluorosilane	rSiH	1.462		1.473	0.012	1	4
N2	Nitrogen diatomic	rN#N	1.098		1.109	0.012	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.472	0.012	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.780	0.013	1	4
C2H2	Acetylene	rC#C	1.203		1.215	0.013	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.505	0.014	1	2
BeO	beryllium oxide	rBe=O	1.331		1.345	0.014	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
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.956	0.014	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.625	0.015	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.341	0.015	1	2
BS	boron sulfide	rBS	1.609		1.624	0.015	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.970	0.015	1	2
CS	carbon monosulfide	rC#S	1.535		1.550	0.015	1	2
AlS	Aluminum sulfide	rAlS	2.029		2.044	0.015	1	2
BH	Boron monohydride	rBH	1.232		1.247	0.015	1	2
AlH	aluminum monohydride	rAlH	1.648		1.663	0.015	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.525	0.015	1	2
PS	phosphorus sulfide	rP=S	1.900		1.916	0.016	1	2
C2	Carbon diatomic	rC=C	1.243		1.258	0.016	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.066	0.016	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.049	0.016	1	4
CH2CHCH2CH3	1-Butene	rCC	1.493		1.509	0.016	2	3
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.187	0.016	1	2
BeF	Beryllium monofluoride	rBeF	1.361		1.377	0.016	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.946	0.016	1	2
C10H8	naphthalene	rC:C	1.410		1.426	0.016	2	3
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.794	0.017	1	4
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.872	0.017	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.514	0.017	1	2
BeS	beryllium sulfide	rBe=S	1.742		1.759	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
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.713	0.018	1	3
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.771	0.018	1	2
DS	Mercapto-d	rSD	1.341		1.358	0.018	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.515	0.018	1	2
CaF	Calcium monofluoride	rFCa	1.967	±0.001	1.985	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
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.944	0.019	1	4
OCSe	Carbonyl selenide	rC=Se	1.709		1.728	0.019	1	3
P2	Phosphorus diatomic	rP#P	1.893		1.913	0.019	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.945	0.019	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.953	0.019	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.693	0.020	1	2
BeH	beryllium monohydride	rBeH	1.343		1.363	0.020	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.627	0.020	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.469	0.021	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.082	0.021	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.697	0.021	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.496	0.021	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.167	0.021	2	4
SiH3F	monofluorosilane	rSiF	1.595		1.616	0.021	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.673	0.021	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	1.998	0.022	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.088	0.022	1	4
SiF	silicon monofluoride	rSiF	1.604		1.627	0.022	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.953	0.023	2	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.618	0.023	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.558	0.023	1	2
HS-	mercapto anion	rSH	1.343		1.366	0.023	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.090	0.023	1	2
C2H	Ethynyl radical	rCH	1.047		1.070	0.023	1	3
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.614	0.024	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.558	0.024	1	2
C3H5	Allyl radical	rCH	1.069		1.093	0.024	1	2
MgOH	magnesium hydroxide	rMgO	1.767		1.791	0.024	1	2
Si2	Silicon diatomic	rSiSi	2.246		2.270	0.024	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.440	0.025	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	0.026	1	2
GeO	Germanium monoxide	rOGe	1.625		1.651	0.026	1	2
CCl	carbon monochloride	rCCl	1.649		1.676	0.026	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.606	0.026	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.666	0.026	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.019	0.027	1	2
MgO	magnesium oxide	rMgO	1.749		1.776	0.027	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.801	0.027	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.299	0.027	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.226	0.027	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.420	0.028	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.459	0.028	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.489	0.029	1	2
PF	phosphorus monofluoride	rFP	1.593		1.622	0.029	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.041	0.029	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.486	0.030	1	2
SO	Sulfur monoxide	rS=O	1.481		1.511	0.030	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.541	0.030	1	2
F2	Fluorine diatomic	rFF	1.412		1.442	0.030	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.282	0.031	1	2
MgF	Magnesium monofluoride	rMgF	1.750		1.781	0.031	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.452	0.031	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.677	0.031	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.628	0.032	1	3
CH3I	methyl iodide	rCI	2.136	±0.002	2.168	0.032	1	2
MgS	magnesium sulfide	rMgS	2.143		2.176	0.033	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.578	0.033	1	4
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.536	0.033	1	2
GeH	germylidene	rGeH	1.588		1.623	0.035	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.550	0.035	1	3
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.199	0.035	1	2
S2	Sulfur diatomic	rS=S	1.889		1.925	0.036	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.633	0.037	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.195	0.038	1	2
MgH	magnesium monohydride	rMgH	1.730		1.768	0.038	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.638	0.038	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.579	0.040	1	5
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	0.040	1	3
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.092	0.040	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.393	0.041	1	2
PCl	phosphorus chloride	rPCl	2.018		2.059	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
SSO	Disulfur monoxide	rS=S	1.884		1.927	0.043	2	3
CFCl	chlorofluoromethylene	rCCl	1.714		1.758	0.044	1	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.211	0.045	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.482	0.047	1	2
Cu2	Copper diatomic	rCuCu	2.220		2.267	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
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.782	0.051	1	2
NaLi	lithium sodium	rLiNa	2.889		2.941	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	1.718	0.052	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.192	0.056	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.802	0.057	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.138	0.057	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.816	0.057	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.060	0.058	1	2
SCl	sulfur monochloride	rSCl	1.975		2.034	0.058	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.689	0.060	1	2
BrO	Bromine monoxide	rOBr	1.718		1.779	0.061	1	2
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.531	0.062	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.776	0.063	1	4
Cl2	Chlorine diatomic	rClCl	1.988		2.052	0.064	1	2
IF	Iodine monofluoride	rFI	1.910		1.979	0.069	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.392	0.071	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.607	0.077	1	2
I2	Iodine diatomic	rII	2.665		2.744	0.078	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.707	0.104	1	3
CaO	Calcium monoxide	rOCa	1.822		2.017	0.195	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.413	0.314	1	2

275 molecules.