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 CID/3-21G

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.093	-0.437	5	13
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.627	-0.118	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.710	-0.064	1	2
C6H6	Fulvene	rCH	1.130	±0.030	1.082	-0.048	2	7
CuH	Copper monohydride	rCuH	1.463		1.419	-0.044	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.538	-0.043	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.887	-0.039	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.088	-0.038	3	7
LiF	lithium fluoride	rLiF	1.564	±0.000	1.526	-0.038	1	2
C2H2O2	Ethanedial	rCH	1.132		1.095	-0.037	1	3
GeF	Germanium monofluoride	rFGe	1.745		1.712	-0.033	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.520	-0.026	1	2
CN	Cyano radical	rC#N	1.172		1.149	-0.023	1	2
C2H	Ethynyl radical	rC#C	1.217		1.194	-0.023	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.095	-0.022	1	5
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.094	-0.021	2	6
C9H8	Indene	rCC	1.415	±0.170	1.395	-0.020	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.086	-0.019	1	7
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.712	-0.019	1	2
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.092	-0.019	3	4
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.310	-0.019	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.082	-0.017	1	6
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.695	-0.016	1	5
CH3CH2CHO	Propanal	rCH	1.115		1.100	-0.015	3	10
C6H6	Fulvene	rC=C	1.349	±0.002	1.334	-0.015	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.536		1.522	-0.014	1	5
CH3CHO	Acetaldehyde	rCH	1.114		1.100	-0.014	1	4
NO	Nitric oxide	rN=O	1.154	±0.000	1.140	-0.014	1	2
CH3ONO	Methyl nitrite	rCH	1.102		1.089	-0.013	1	4
C6H5OCH3	Anisole	rCO	1.399		1.386	-0.013	1	7
CH3CH2CHO	Propanal	rCH	1.103		1.091	-0.012	1	6
LiNH2	lithium amide	rLiN	1.736	±0.003	1.725	-0.011	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.764	-0.011	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.080	-0.011	1	2
C2H2O2	Ethanedial	rCC	1.526		1.516	-0.010	1	2
CH2NH	Methanimine	rCH	1.103		1.093	-0.010	1	3
CH2O2	Dioxirane	rCH	1.090	±0.002	1.081	-0.010	1	2
C10H8	Azulene	rC:C	1.414		1.405	-0.009	7	9
CH3CH2CHO	Propanal	rCH	1.105		1.096	-0.009	2	8
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.084	-0.008	2	7
C6H6	Fulvene	rC=C	1.355	±0.004	1.347	-0.008	3	5
HeH+	Helium hydride cation	rHHe	0.790		0.782	-0.008	1	2
Si2	Silicon diatomic	rSiSi	2.246		2.239	-0.007	1	2
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.083	-0.007	1	4
C4H6S	Thiophene, 2,5-dihydro-	rCH	1.095		1.088	-0.007	2	6
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.085	-0.006	3	9
LiO	lithium oxide	rLiO	1.688		1.682	-0.006	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.084	-0.006	1	3
H2CSe	Selenoformaldehyde	rHC	1.090		1.084	-0.006	1	3
C8H8	cyclooctatetraene	rC=C	1.337	±0.001	1.331	-0.006	1	2
C10H8	Azulene	rC:C	1.398		1.392	-0.006	1	3
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.084	-0.006	1	4
B2H6	Diborane	rBH	1.200		1.195	-0.005	1	5
C3H3NO	Oxazole	rCH	1.075	±0.001	1.070	-0.005	2	6
CH3ONO	Methyl nitrite	rCH	1.090		1.085	-0.005	1	3
CH3NO	nitrosomethane	rCH	1.094		1.089	-0.005	1	4
C3H3NO	Oxazole	rCH	1.075	±0.001	1.070	-0.005	4	7
CH3CH2CHO	Propanal	rCH	1.096		1.091	-0.005	1	5
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.702	-0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.098	-0.004	1	6
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.087	-0.004	2	5
C3H4	cyclopropene	rCH	1.088		1.084	-0.004	1	6
C3H3NO	Oxazole	rCH	1.073	±0.001	1.069	-0.004	5	8
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.081	-0.004	1	2
C10H8	Azulene	rCH	1.080		1.076	-0.004	9	17
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.662	-0.003	1	2
CH2CO	Ketene	rCH	1.083		1.079	-0.003	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.097	-0.003	3	8
C2H5F	fluoroethane	rCH	1.095	±0.007	1.092	-0.003	1	4
CH3NC	methyl isocyanide	rCH	1.094		1.091	-0.003	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.096	-0.003	1	6
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.112	-0.003	1	2
C10H8	Azulene	rCH	1.084		1.081	-0.003	4	14
C4H8	cyclobutane	rCH	1.093		1.091	-0.002	1	5
C6H6	Fulvene	rCH	1.080	±0.005	1.078	-0.002	5	11
C4H8	cyclobutane	rCH	1.091		1.089	-0.002	1	6
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.092	-0.002	4	10
CH3CHS	Thioacetaldehyde	rCH	1.089		1.087	-0.002	1	4
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.080	-0.002	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.091	-0.002	4	8
C3H4	cyclopropene	rCH	1.072		1.070	-0.002	2	4
CH3CCH	propyne	rCH	1.096		1.094	-0.002	1	5
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.223	-0.002	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.091	-0.001	4	11
CH2CHF	Ethene, fluoro-	rCH	1.082		1.081	-0.001	1	4
C3H6	Cyclopropane	rCH	1.083		1.082	-0.001	1	4
C3H8	Propane	rCH	1.096		1.095	-0.001	1	4
CH2	Methylene	rCH	1.085		1.084	-0.001	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.097	-0.001	2	6
CH3NO	nitrosomethane	rCH	1.092		1.091	-0.001	1	5
B2H6	Diborane	rBH	1.320		1.319	-0.001	1	3
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.735	-0.001	1	2
C3H8O2	1,3-Propanediol	rOH	0.980		0.979	-0.001	6	8
C10H8	Azulene	rC:C	1.405	±0.001	1.404	0.000	2	9
C6H6	Fulvene	rCH	1.078	±0.005	1.078	0.000	3	9
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.092	0.000	1	3
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.063	0.000	4	5
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.096	0.000	1	5
CH2NN	diazomethane	rCH	1.075		1.076	0.001	1	4
CH3CHS	Thioacetaldehyde	rCH	1.090		1.091	0.001	2	5
C2H2	Acetylene	rCH	1.063		1.064	0.001	1	3
CH3CH(NH2)COOH	Alanine	rCC	1.544		1.545	0.001	3	4
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.468	0.001	1	2
C10H8	Azulene	rCH	1.081		1.083	0.001	1	11
C2H5F	fluoroethane	rCH	1.091	±0.007	1.092	0.001	2	6
C10H8	Azulene	rCH	1.083		1.084	0.002	5	15
CH3NH2	methyl amine	rNH	1.018	±0.001	1.020	0.002	2	6
C2H5F	fluoroethane	rCH	1.090	±0.007	1.092	0.002	2	7
CH3CCH	propyne	rCH	1.060		1.062	0.002	3	4
C2H2+	acetylene cation	rCH	1.077	±0.005	1.079	0.002	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.095	0.003	3	6
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.092	0.003	4	10
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.089	0.003	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.091	0.003	4	6
C4H8O2	Ethyl acetate	rCC	1.508		1.511	0.003	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.122	0.003	1	3
C2H5I	Ethyl iodide	rHC	1.093		1.096	0.003	2	6
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.088	0.004	1	2
LiOH	lithium hydroxide	rOH	0.969		0.973	0.004	1	3
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.484	0.004	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.081	0.004	2	5
GeO	Germanium monoxide	rOGe	1.625		1.629	0.004	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.090	0.004	2	5
OCSe	Carbonyl selenide	rC=O	1.159		1.163	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.082	0.004	3	8
CH3I	methyl iodide	rCH	1.084	±0.003	1.089	0.005	1	3
C2	Carbon diatomic	rC=C	1.243		1.247	0.005	1	2
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.165	0.005	2	3
CHONH2	formamide	rNH	1.001		1.006	0.005	3	6
C8H8	cyclooctatetraene	rCH	1.079	±0.001	1.085	0.005	1	9
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.091	0.005	3	5
C2H2	Acetylene	rC#C	1.203		1.208	0.006	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.088	0.006	1	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.035	0.006	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.259	0.006	1	2
C2H3	vinyl	rCH	1.085		1.092	0.007	2	4
BN	boron nitride	rB=N	1.325		1.332	0.007	1	2
CH2NN	diazomethane	rC=N	1.300		1.307	0.007	1	2
NH2CONH2	Urea	rNH	0.998		1.005	0.007	4	8
CH3CH2O	Ethoxy radical	rCH	1.086		1.094	0.008	1	4
CHONH2	formamide	rNH	1.001		1.009	0.008	3	5
H2	Hydrogen diatomic	rHH	0.741		0.749	0.008	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.093	0.008	1	5
CH4	Methane	rCH	1.087	±0.001	1.095	0.008	1	2
C10H8	Azulene	rC:C	1.377		1.385	0.008	5	7
CH2NN	diazomethane	rN=N	1.139		1.148	0.009	2	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.338	0.009	1	4
CH3CH2O	Ethoxy radical	rCH	1.088		1.097	0.009	2	7
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.783	0.009	1	3
CH3NH2	methyl amine	rCH	1.093	±0.000	1.102	0.009	1	3
C5H8	Ethenylcyclopropane	rCC	1.475		1.484	0.009	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.520	0.010	2	3
CH3CH2CHO	Propanal	rCC	1.509		1.520	0.011	2	3
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.508	0.011	1	2
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.361	0.011	1	4
BH3	boron trihydride	rBH	1.190		1.201	0.011	1	2
C10H8	naphthalene	rC:C	1.410		1.422	0.012	2	3
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.178	0.012	2	3
C4H8O2	Ethyl acetate	rCC	1.515		1.527	0.012	5	6
CN-	cyanide anion	rC#N	1.177	±0.004	1.190	0.013	1	2
NO+	nitric oxide cation	rN=O	1.066		1.079	0.013	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.111	0.014	1	2
C8H8	cyclooctatetraene	rCC	1.470	±0.001	1.484	0.014	1	5
C4H8O2	Ethyl acetate	rC=O	1.203		1.217	0.014	2	4
N3	azide radical	rNN	1.181		1.196	0.014	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.671	0.015	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.207	0.015	2	4
C3O2	Carbon suboxide	rC=C	1.251		1.266	0.015	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.546	0.015	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.689	0.016	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.188	0.016	1	2
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.386	0.016	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.553	0.017	1	2
C2H	Ethynyl radical	rCH	1.047		1.063	0.017	1	3
SiH2F2	difluorosilane	rSiH	1.462		1.478	0.017	1	4
C6H5OCH3	Anisole	rCO	1.433		1.450	0.017	7	8
CH3CH2CHO	Propanal	rCC	1.523		1.540	0.017	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.494	0.018	1	3
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.672	0.018	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.493	0.018	1	3
HClO4	perchloric acid	rOH	0.980		0.999	0.019	3	6
C3H5	Allyl radical	rCH	1.069		1.088	0.019	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.340	0.019	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.086	0.020	1	4
CH2CO	Ketene	rC=O	1.162		1.182	0.020	2	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.875	0.020	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.492	0.021	1	2
C5H8	Cyclobutane, methylene-	rCC	1.524		1.545	0.021	1	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.149	0.021	1	2
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.447	0.021	1	2
N2O3	Dinitrogen trioxide	rN=O	1.217		1.238	0.021	2	5
HO2	Hydroperoxy radical	rOH	0.971		0.994	0.023	1	3
BH	Boron monohydride	rBH	1.232		1.256	0.024	1	2
C6H6	Fulvene	rCC	1.476	±0.008	1.500	0.024	5	6
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.777	0.024	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.399	0.024	1	2
C10H8	Azulene	rC:C	1.484		1.508	0.024	7	8
SiH4	Silane	rSiH	1.480	±0.000	1.504	0.024	1	2
CH	Methylidyne	rCH	1.120		1.144	0.024	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.720	0.025	1	3
C5H8	Bicyclo[2.1.0]pentane	rCC	1.528		1.553	0.025	1	3
C6H6	Fulvene	rCC	1.470	±0.004	1.495	0.025	1	3
CH2CHCH2CH3	1-Butene	rCC	1.493		1.518	0.025	2	3
C3H6	Cyclopropane	rCC	1.501		1.526	0.025	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.998	0.025	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.530	0.025	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.485	0.025	1	2
BeO	beryllium oxide	rBe=O	1.331		1.356	0.026	1	2
BO	boron monoxide	rB=O	1.205		1.230	0.026	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.509		1.535	0.026	2	3
C2H5F	fluoroethane	rCF	1.398	±0.007	1.424	0.026	1	3
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.371	0.027	2	3
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.353	0.027	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.719	0.027	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.372	0.027	2	3
C3H3NO	Oxazole	rCO	1.357	±0.003	1.385	0.027	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.565		1.592	0.027	3	4
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.553	0.028	1	3
FO	Oxygen monofluoride	rFO	1.354		1.382	0.028	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.553	0.028	1	2
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.580	0.029	3	6
HOI	Hypoiodous acid	rOH	0.967	±0.008	0.996	0.029	1	3
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.346	0.030	1	3
B2	Boron diatomic	rBB	1.590		1.620	0.030	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.176	0.030	2	4
H2O	Water	rOH	0.958	±0.000	0.988	0.030	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.565	0.031	1	2
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.841	0.031	1	3
TeO	Tellurium monoxide	rO=Te	1.825		1.856	0.031	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.338	0.031	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.402	0.033	1	5
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.362	0.033	1	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.508	0.033	1	2
BeH	beryllium monohydride	rBeH	1.343		1.377	0.034	1	2
N2O3	Dinitrogen trioxide	rN=O	1.142		1.177	0.035	1	3
HOBr	Hypobromous acid	rOH	0.961		0.996	0.035	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.550	0.035	1	3
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.451	0.036	1	2
CH3ONO	Methyl nitrite	rCO	1.437		1.473	0.036	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.547	0.037	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.541	0.037	2	3
H2Se	Hydrogen selenide	rSeH	1.460		1.498	0.038	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.389	0.038	1	4
CH3ONO	Methyl nitrite	rN=O	1.182		1.221	0.039	6	7
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.332	0.040	1	2
N2O3	Dinitrogen trioxide	rN=O	1.202		1.242	0.040	2	4
OH	Hydroxyl radical	rOH	0.970		1.010	0.040	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.648	0.041	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.055	0.041	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.489	0.041	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.958	0.041	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.717	0.041	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.356	0.041	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.958	0.042	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.596	0.043	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.223	0.043	1	3
SiH+	silicon monohydride cation	rSiH	1.504		1.548	0.044	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.683	0.044	1	2
C4H8O2	1,3-Dioxane	rCO	1.393		1.437	0.044	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.976	0.044	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.311	0.045	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.319	0.045	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.975	0.045	2	3
PH	phosphorus monohydride	rPH	1.422		1.468	0.045	1	2
HS	Mercapto radical	rSH	1.341		1.386	0.046	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.507		1.553	0.046	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.461	0.047	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.637	0.047	1	2
F2	Fluorine diatomic	rFF	1.412		1.459	0.047	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.455	0.048	2	3
NH2F	monofluoroamine	rNF	1.433		1.481	0.048	1	2
SiF	silicon monofluoride	rSiF	1.604		1.653	0.048	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.757	0.048	1	3
GeH	germylidene	rGeH	1.588		1.637	0.049	1	2
HNO3	Nitric acid	rNO	1.406		1.456	0.050	1	2
CF	Fluoromethylidyne	rCF	1.276		1.326	0.050	1	2
SiH	Silylidyne	rSiH	1.520		1.570	0.050	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.661	0.050	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.472	0.051	1	2
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.926	0.051	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.697	0.051	1	2
CS	carbon monosulfide	rC#S	1.535		1.587	0.052	1	2
CH3ONO	Methyl nitrite	rNO	1.398		1.450	0.052	2	6
CH2O2	Dioxirane	rOO	1.516	±0.003	1.568	0.052	4	5
SbH3	Stibine	rSbH	1.700	±0.000	1.752	0.052	1	2
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.742	0.053	1	2
HS-	mercapto anion	rSH	1.343		1.397	0.054	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.564	0.054	1	2
H2Te	Hydrogen Telluride	rHTe	1.651	±0.000	1.707	0.056	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.998	0.056	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.651	0.057	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.731	0.058	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.050	0.058	1	2
BrF3	Bromine trifluoride	rFBr	1.721		1.780	0.059	1	2
TeH	Telluryl radical	rHTe	1.656	±0.000	1.716	0.061	1	2
HI	Hydrogen iodide	rHI	1.609	±0.000	1.670	0.061	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.552	0.061	1	2
MgH	magnesium monohydride	rMgH	1.730		1.792	0.062	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.658	0.062	1	3
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.711	0.064	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.717	0.065	1	2
CHBr3	bromoform	rCBr	1.924	±0.005	1.989	0.065	1	3
NS+	nitrogen sulfide cation	rNS	1.440		1.506	0.066	1	2
XeF4	Xenon tetrafluoride	rFXe	1.935	±0.000	2.002	0.067	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.647	0.067	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.993	0.068	1	4
IF	Iodine monofluoride	rFI	1.910		1.978	0.069	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.457	0.069	1	4
CH3I	methyl iodide	rCI	2.136	±0.002	2.206	0.070	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.667	0.071	2	5
MgH+	magnesium monohydride cation	rMgH	1.652		1.723	0.071	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.830	0.071	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.330	0.072	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.849	0.072	1	4
HOBr	Hypobromous acid	rBrO	1.834		1.906	0.072	2	3
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.434	0.073	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.244	0.073	1	2
CI4	tetraiodomethane	rCI	2.157	±0.010	2.231	0.074	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.125	0.074	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.669	0.075	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.962	0.075	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	2.009	0.075	1	2
HOI	Hypoiodous acid	rOI	1.994	±0.000	2.071	0.077	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.790	0.077	1	4
As2	Arsenic diatomic	rAs#As	2.103		2.180	0.078	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.541	0.079	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.527	0.079	5	6
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.581	0.079	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.196	0.080	1	2
SiC	silicon monocarbide	rCSi	1.722		1.803	0.082	1	2
AlC	Aluminum carbide	rC=Al	1.955		2.037	0.082	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.669	0.083	1	3
XeF2	Xenon difluoride	rFXe	1.974	±0.000	2.059	0.085	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.416	0.086	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.098	0.086	1	2
KF	Potassium Fluoride	rKF	2.171	±0.000	2.259	0.088	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.480	0.088	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.169	0.088	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.982	0.089	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.876	0.089	1	2
O2	Oxygen diatomic	rO=O	1.208		1.298	0.090	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.363	0.091	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.568	0.092	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.593	0.093	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.632	0.093	1	5
SF	Monosulfur monofluoride	rSF	1.599		1.693	0.094	1	2
OH-	hydroxide anion	rOH	0.964		1.058	0.094	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	2.023	0.094	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.447	0.094	1	2
PO2	Phosphorus dioxide	rP=O	1.467		1.562	0.096	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.642	0.097	1	4
BrO	Bromine monoxide	rOBr	1.718		1.816	0.098	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.120	0.100	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.077	0.101	1	2
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.544	0.101	1	2
NaLi	lithium sodium	rLiNa	2.889		2.991	0.102	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.874	0.107	1	4
PO-	phosphorus monoxide anion	rOP	1.540		1.653	0.113	1	2
SO	Sulfur monoxide	rS=O	1.481		1.596	0.114	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.772	0.117	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.541	0.117	1	2
IO	Iodine monoxide	rIO	1.868	±0.004	1.986	0.118	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.534	0.121	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.719	0.123	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.201	0.123	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.728	0.125	1	3
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.753	0.125	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.429	0.134	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.831	0.134	1	3
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.305	0.141	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.782	0.141	1	3
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.906	0.144	1	3
SSO	Disulfur monoxide	rS=O	1.456		1.601	0.145	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.894	0.147	1	3
SiI4	silicon tetraiodide	rSiI	2.432	±0.005	2.580	0.148	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.183	0.150	1	4
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.681	0.151	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.251	0.156	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.587	0.156	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.654	0.157	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.291	0.161	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.212	0.161	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.405	0.163	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.331	0.165	1	2
CCl2	dichloromethylene	rCCl	1.711		1.885	0.174	1	2
AlI	Aluminum monoiodide	rAlI	2.537	±0.000	2.715	0.178	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.481	0.179	1	2
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	2.007	0.182	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.622	0.187	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.259	0.192	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.888	0.192	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.805	0.194	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.256	0.195	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.356	0.199	1	2
S2	Sulfur diatomic	rS=S	1.889		2.095	0.206	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.208	0.206	1	2
SSO	Disulfur monoxide	rS=S	1.884		2.093	0.209	2	3
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.877	0.211	1	2
PS	phosphorus sulfide	rP=S	1.900		2.121	0.221	1	2
CaO	Calcium monoxide	rOCa	1.822		2.044	0.222	1	2
SCl	sulfur monochloride	rSCl	1.975		2.197	0.222	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.504	0.223	1	2
CaF	Calcium monofluoride	rFCa	1.967	±0.001	2.195	0.228	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.549	0.229	1	2
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.706	0.237	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.379	0.243	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.298	0.244	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.959	0.245	1	3
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.660	0.246	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.657	0.253	1	4
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.273	0.261	1	2
CaCl	calcium monochloride	rClCa	2.437		2.699	0.262	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.327	0.268	1	3
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.865	0.272	1	2
I2	Iodine diatomic	rII	2.665		2.938	0.272	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.265	0.277	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		2.195	0.303	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.450	0.351	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.396	0.356	1	3

419 molecules.