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 MP4/3-21G

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.100	-0.430	5	13
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.632	-0.113	1	2
Cu2	Copper diatomic	rCuCu	2.220		2.146	-0.073	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.720	-0.054	1	2
CuO	Copper Monoxide	rCuO	1.724	±0.000	1.678	-0.046	1	2
C6H6	Fulvene	rCH	1.130	±0.030	1.092	-0.038	2	7
C2Cl2	dichloroacetylene	rC#C	1.246	±0.030	1.212	-0.034	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.551	-0.031	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.096	-0.030	3	7
LiF	lithium fluoride	rLiF	1.564	±0.000	1.538	-0.026	1	2
C2H	Ethynyl radical	rC#C	1.217		1.196	-0.021	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.725	-0.020	1	2
CuH	Copper monohydride	rCuH	1.463		1.443	-0.019	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.908	-0.018	1	2
C7H16	heptane	rCH	1.121	±0.007	1.103	-0.018	1	8
ScH	Scandium monohydride	rScH	1.775	±0.000	1.758	-0.017	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.102	-0.015	1	5
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.101	-0.014	2	6
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.098	-0.013	3	4
C4H8O2	Ethyl acetate	rCH	1.105		1.095	-0.010	1	7
NO	Nitric oxide	rN=O	1.154	±0.000	1.144	-0.010	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.090	-0.009	1	6
HeH+	Helium hydride cation	rHHe	0.790		0.783	-0.007	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.539	-0.007	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.098	-0.005	1	6
CH3ONO	Methyl nitrite	rCH	1.102		1.097	-0.005	1	4
CH3CH2CHO	Propanal	rCH	1.115		1.111	-0.004	3	10
CH2NH	Methanimine	rCH	1.103		1.100	-0.003	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.111	-0.003	1	4
B2H6	Diborane	rBH	1.200		1.198	-0.002	1	5
CH3CH2CHO	Propanal	rCH	1.105		1.103	-0.002	2	8
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.710	-0.001	1	5
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.089	-0.001	1	3
CH2O2	Dioxirane	rCH	1.090	±0.002	1.089	-0.001	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.089	-0.001	1	4
CH3CH2OH	Ethanol	rCH	1.098		1.097	-0.001	1	6
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.089	-0.001	1	4
CH2	Methylene	rCH	1.085		1.084	-0.001	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.737	0.001	1	2
CH3NO	nitrosomethane	rCH	1.094		1.095	0.001	1	4
C3H4	cyclopropene	rCH	1.088		1.089	0.001	1	6
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.086	0.001	1	2
C6H12	Cyclohexane	rCH	1.101		1.103	0.002	1	7
CH3CH2CHO	Propanal	rCH	1.096		1.098	0.002	1	5
CH3ONO	Methyl nitrite	rCH	1.090		1.093	0.003	1	3
CH2CO	Ketene	rCH	1.083		1.085	0.003	1	4
CH3NC	methyl isocyanide	rCH	1.094		1.097	0.003	1	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.094	0.003	2	5
B2H6	Diborane	rBH	1.320		1.323	0.003	1	3
C3H6	Cyclopropane	rCH	1.083		1.087	0.004	1	4
C2H5F	fluoroethane	rCH	1.095	±0.007	1.099	0.004	1	4
CH3CCH	propyne	rCH	1.096		1.100	0.004	1	5
C3H3NO	Oxazole	rCH	1.075	±0.001	1.079	0.004	2	6
C3H3NO	Oxazole	rCH	1.075	±0.001	1.079	0.004	4	7
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.086	0.004	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.098	0.004	4	10
C4H8	cyclobutane	rCH	1.091		1.096	0.005	1	6
C3H4	cyclopropene	rCH	1.072		1.077	0.005	2	4
C4H8	cyclobutane	rCH	1.093		1.098	0.005	1	5
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.120	0.005	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.098	0.005	4	8
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.334	0.005	1	2
C3H8	Propane	rCH	1.096		1.101	0.005	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.097	0.005	4	11
C2H2	Acetylene	rCH	1.063		1.068	0.005	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.105	0.005	3	8
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.104	0.005	1	6
C6H6	Fulvene	rC=C	1.349	±0.002	1.354	0.005	1	2
C3H3NO	Oxazole	rCH	1.073	±0.001	1.079	0.005	5	8
CH3NO	nitrosomethane	rCH	1.092		1.098	0.006	1	5
LiO	lithium oxide	rLiO	1.688		1.694	0.006	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.083	0.006	1	3
D2	Deuterium diatomic	rDD	0.742		0.748	0.006	1	2
H2	Hydrogen diatomic	rHH	0.741		0.748	0.006	1	2
HD	Deuterium hydride	rDH	0.741		0.748	0.006	1	2
C6H6	Fulvene	rCH	1.080	±0.005	1.087	0.007	5	11
CH2NN	diazomethane	rCH	1.075		1.082	0.007	1	4
C2H5F	fluoroethane	rCH	1.091	±0.007	1.098	0.007	2	6
C2H5F	fluoroethane	rCH	1.090	±0.007	1.097	0.007	2	7
C2H5I	Ethyl iodide	rHC	1.093		1.101	0.008	2	6
CH3CCH	propyne	rCH	1.060		1.068	0.008	3	4
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.100	0.008	1	3
C6H12	Cyclohexane	rCH	1.093		1.102	0.008	1	13
C10H8	Azulene	rC:C	1.414		1.423	0.008	7	9
C10H8	Azulene	rCH	1.080		1.088	0.009	9	17
NH4+	ammonium cation	rHN	1.029	±0.000	1.038	0.009	1	2
C6H6	Fulvene	rCH	1.078	±0.005	1.087	0.009	3	9
CH3NH2	methyl amine	rNH	1.018	±0.001	1.027	0.009	2	6
CH3Br	methyl bromide	rCH	1.082	±0.001	1.092	0.009	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.101	0.009	3	6
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.489	0.009	1	2
C10H8	Azulene	rCH	1.084		1.094	0.010	4	14
CH4	Methane	rCH	1.087	±0.001	1.097	0.010	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.099	0.010	4	10
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.098	0.010	4	6
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.096	0.010	1	5
CH3CHO	Acetaldehyde	rCH	1.086		1.096	0.010	2	5
CH3CH2OH	Ethanol	rCH	1.088		1.099	0.011	1	5
C2H3	vinyl	rCH	1.085		1.096	0.011	2	4
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.097	0.011	3	5
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.748	0.012	1	2
LiOH	lithium hydroxide	rOH	0.969		0.981	0.012	1	3
HCCl	Chloromethylene	rCH	1.119	±0.036	1.131	0.012	1	3
BH3	boron trihydride	rBH	1.190		1.202	0.012	1	2
CHONH2	formamide	rNH	1.001		1.014	0.013	3	6
C6H6	Fulvene	rC=C	1.355	±0.004	1.368	0.013	3	5
CH3CH2O	Ethoxy radical	rCH	1.085		1.098	0.013	1	5
CH3CH2O	Ethoxy radical	rCH	1.086		1.099	0.013	1	4
C10H8	Azulene	rC:C	1.398		1.411	0.013	1	3
C10H8	Azulene	rCH	1.081		1.095	0.014	1	11
CH3NH2	methyl amine	rCH	1.093	±0.000	1.107	0.014	1	3
C10H8	Azulene	rCH	1.083		1.097	0.015	5	15
CHONH2	formamide	rNH	1.001		1.016	0.015	3	5
CH3CH2O	Ethoxy radical	rCH	1.088		1.104	0.016	2	7
C5H8	Ethenylcyclopropane	rCC	1.475		1.492	0.017	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.270	0.017	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.683	0.018	1	2
NH2CONH2	Urea	rNH	0.998		1.015	0.018	4	8
CH3CH2OH	Ethanol	rCH	1.086		1.104	0.018	2	8
BN	boron nitride	rB=N	1.325		1.344	0.019	1	2
C2H	Ethynyl radical	rCH	1.047		1.066	0.019	1	3
C2H2	Acetylene	rC#C	1.203		1.222	0.019	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.244	0.019	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.425	0.020	2	9
C4H8O2	Ethyl acetate	rCC	1.508		1.529	0.021	1	2
C7H16	heptane	rCC	1.534		1.555	0.021	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.497	0.022	1	3
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.343	0.022	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.538	0.023	5	6
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.373	0.023	1	4
HS+	sulfur monohydride cation	rSH	1.374		1.398	0.024	1	2
C10H8	Azulene	rC:C	1.377		1.401	0.024	5	7
CH3CH2CHO	Propanal	rCC	1.509		1.533	0.024	2	3
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.090	0.024	1	4
CH3CH2CH2CH3	Butane	rCC	1.531		1.555	0.024	1	2
C3H5	Allyl radical	rCH	1.069		1.093	0.024	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.486	0.025	1	4
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.395	0.025	1	2
C10H8	naphthalene	rC:C	1.410		1.435	0.025	2	3
BH	Boron monohydride	rBH	1.232		1.258	0.026	1	2
CH2NN	diazomethane	rC=N	1.300		1.326	0.026	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.562	0.026	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.352	0.026	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.506	0.026	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.486	0.026	1	2
CH	Methylidyne	rCH	1.120		1.146	0.026	1	2
FO	Oxygen monofluoride	rFO	1.354		1.381	0.027	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.537	0.027	2	3
CH3CH2CHO	Propanal	rCC	1.523		1.550	0.027	1	2
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.502	0.029	1	3
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.564	0.029	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.703	0.030	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.686	0.030	1	2
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.191	0.030	2	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.360	0.031	1	4
C3O2	Carbon suboxide	rC=C	1.251		1.282	0.031	1	2
BeH	beryllium monohydride	rBeH	1.343		1.375	0.032	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.507	0.032	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.538	0.033	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.504	0.033	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.377	0.033	2	3
HO2	Hydroperoxy radical	rOH	0.971		1.004	0.034	1	3
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.460	0.034	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.527	0.034	2	3
NH	Imidogen	rNH	1.036		1.071	0.035	1	2
B2	Boron diatomic	rBB	1.590		1.625	0.035	1	2
C6H6	Fulvene	rCC	1.470	±0.004	1.505	0.035	1	3
H2O	Water	rOH	0.958	±0.000	0.993	0.036	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	1.009	0.036	1	2
C6H6	Fulvene	rCC	1.476	±0.008	1.512	0.036	5	6
CN-	cyanide anion	rC#N	1.177	±0.004	1.214	0.037	1	2
C3H6	Cyclopropane	rCC	1.501		1.539	0.038	1	2
CH2NN	diazomethane	rN=N	1.139		1.178	0.039	2	3
N3	azide radical	rNN	1.181		1.220	0.039	1	2
C2H5F	fluoroethane	rCF	1.398	±0.007	1.437	0.039	1	3
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.536	0.039	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.550	0.039	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.500	0.040	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.206	0.040	2	3
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.212	0.040	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.348	0.041	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.244	0.041	2	4
HBr+	hydrogen bromide cation	rHBr	1.448		1.489	0.041	1	2
BO	boron monoxide	rB=O	1.205		1.247	0.043	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.140	0.043	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.358	0.043	1	2
DO	Hydroxyl-d	rDO	0.970		1.013	0.043	1	2
C2	Carbon diatomic	rC=C	1.243		1.286	0.043	1	2
OH	Hydroxyl radical	rOH	0.970		1.013	0.043	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.058	0.044	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.336	0.044	1	2
PH	phosphorus monohydride	rPH	1.422		1.467	0.044	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.236	0.044	2	4
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.962	0.045	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.549	0.045	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.962	0.045	1	2
HOBr	Hypobromous acid	rOH	0.961		1.006	0.045	1	2
HS	Mercapto radical	rSH	1.341		1.386	0.046	1	2
DS	Mercapto-d	rSD	1.341		1.386	0.046	1	2
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.362	0.046	1	3
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.321	0.046	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.321	0.047	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.462	0.047	1	2
CH2CO	Ketene	rC=O	1.162		1.210	0.048	2	3
GeH	germylidene	rGeH	1.588		1.637	0.049	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.759	0.050	1	3
SiH	Silylidyne	rSiH	1.520		1.571	0.051	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.982	0.052	2	3
C10H8	Azulene	rC:C	1.484		1.536	0.052	7	8
C5H6	Propellane	rCC	1.525	±0.002	1.579	0.054	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.475	0.054	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.213	0.054	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.322	0.055	1	2
HS-	mercapto anion	rSH	1.343		1.399	0.056	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.471	0.056	1	2
MgH	magnesium monohydride	rMgH	1.730		1.787	0.057	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.403	0.058	2	3
C5H8O	Cyclopentanone	rCC	1.504		1.563	0.059	2	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.187	0.059	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.650	0.060	1	2
CH3ONO	Methyl nitrite	rCO	1.437		1.498	0.061	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.756	0.061	1	3
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.937	0.062	1	2
SiF	silicon monofluoride	rSiF	1.604		1.667	0.062	1	2
AlH	aluminum monohydride	rAlH	1.648		1.710	0.063	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.434	0.064	1	5
MgH+	magnesium monohydride cation	rMgH	1.652		1.717	0.065	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.760	0.067	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.475	0.068	2	3
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.842	0.068	1	3
CF	Fluoromethylidyne	rCF	1.276		1.344	0.068	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.665	0.070	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	2.004	0.072	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.958	0.072	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.064	0.072	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.125	0.074	1	2
NH2F	monofluoroamine	rNF	1.433		1.507	0.074	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.432	0.074	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.245	0.075	1	2
SiC	silicon monocarbide	rCSi	1.722		1.797	0.075	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.715	0.075	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.221	0.075	2	4
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.436	0.076	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.688	0.077	1	2
F2	Fluorine diatomic	rFF	1.412		1.489	0.077	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.725	0.078	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.752	0.079	1	2
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.890	0.080	1	3
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	2.022	0.080	1	2
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.584	0.082	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.662	0.083	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.729	0.083	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	2.009	0.084	1	4
CHBr3	bromoform	rCBr	1.924	±0.005	2.008	0.084	1	3
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.637	0.084	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.418	0.087	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.480	0.088	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	2.022	0.088	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.169	0.089	1	2
AlC	Aluminum carbide	rC=Al	1.955		2.044	0.089	1	2
IF	Iodine monofluoride	rFI	1.910		1.999	0.089	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.876	0.090	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.538	0.090	5	6
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.270	0.090	1	3
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.851	0.093	1	2
BrO	Bromine monoxide	rOBr	1.718		1.814	0.097	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.485	0.097	1	4
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.696	0.100	1	3
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.122	0.101	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.936	0.102	2	3
OH-	hydroxide anion	rOH	0.964		1.066	0.102	1	2
CI4	tetraiodomethane	rCI	2.157	±0.010	2.260	0.103	1	2
CH3ONO	Methyl nitrite	rN=O	1.182		1.286	0.104	6	7
SF	Monosulfur monofluoride	rSF	1.599		1.706	0.107	1	2
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.796	0.107	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.762	0.111	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.766	0.111	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.629	0.113	4	5
BrF3	Bromine trifluoride	rFBr	1.721		1.835	0.114	1	2
CH3ONO	Methyl nitrite	rNO	1.398		1.512	0.114	2	6
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.381	0.116	1	2
IO	Iodine monoxide	rIO	1.868	±0.004	1.985	0.117	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.727	0.120	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.621	0.121	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.098	0.122	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.620	0.123	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.593	0.126	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.672	0.127	1	4
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.894	0.127	1	4
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.909	0.132	1	4
C2Cl2	dichloroacetylene	rCCl	1.612	±0.030	1.744	0.133	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.673	0.134	1	5
C5H6	Propellane	rCC	1.596	±0.005	1.734	0.138	2	5
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.553	0.140	1	2
CS	carbon monosulfide	rC#S	1.535		1.676	0.141	1	2
KF	Potassium Fluoride	rKF	2.171	±0.000	2.316	0.145	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.248	0.145	1	2
SO	Sulfur monoxide	rS=O	1.481		1.629	0.148	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.312	0.148	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.680	0.150	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.779	0.150	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.737	0.152	1	3
O2	Oxygen diatomic	rO=O	1.208		1.362	0.154	1	2
PO-	phosphorus monoxide anion	rOP	1.540		1.695	0.155	1	2
P2	Phosphorus diatomic	rP#P	1.893		2.052	0.159	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.837	0.160	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.403	0.161	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.194	0.161	1	4
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.593	0.162	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.296	0.166	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.243	0.166	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.219	0.169	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.868	0.171	1	3
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.185	0.173	1	2
Si2	Silicon diatomic	rSiSi	2.246		2.419	0.173	1	2
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.937	0.175	1	3
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.935	0.188	1	3
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.291	0.195	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.364	0.198	1	2
CaO	Calcium monoxide	rOCa	1.822		2.020	0.198	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.204	0.201	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.909	0.213	1	2
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.882	0.215	1	2
SCl	sulfur monochloride	rSCl	1.975		2.195	0.220	1	2
CCl2	dichloromethylene	rCCl	1.711		1.936	0.224	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.662	0.227	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.514	0.233	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.564	0.243	1	2
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.717	0.248	1	2
S2	Sulfur diatomic	rS=S	1.889		2.139	0.250	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.394	0.258	1	2
CaF	Calcium monofluoride	rFCa	1.967	±0.001	2.230	0.263	1	2
CaCl	calcium monochloride	rClCa	2.437		2.703	0.267	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.327	0.274	1	2
BeO	beryllium oxide	rBe=O	1.331		1.606	0.275	1	2
I2	Iodine diatomic	rII	2.665		2.948	0.283	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.305	0.292	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.285	0.297	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		2.016	0.302	1	3
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	2.149	0.324	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.408	0.368	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.471	0.372	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.850	0.374	1	2
GeO	Germanium monoxide	rOGe	1.625		2.058	0.433	1	2
NO+	nitric oxide cation	rN=O	1.066		1.533	0.468	1	2
NS+	nitrogen sulfide cation	rNS	1.440		2.021	0.581	1	2
XeF4	Xenon tetrafluoride	rFXe	1.935	±0.000	2.814	0.879	1	2
XeF2	Xenon difluoride	rFXe	1.974	±0.000	2.968	0.993	1	2

348 molecules.