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)/6-31G*

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		1.619	-0.069	1	2
Si2	Silicon diatomic	rSiSi	2.246		2.180	-0.066	1	2
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.683	-0.062	1	2
C6H6	Fulvene	rCH	1.130	±0.030	1.090	-0.040	2	7
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.014	-0.037	1	2
C2Cl2	dichloroacetylene	rC#C	1.246	±0.030	1.214	-0.032	1	2
CuH	Copper monohydride	rCuH	1.463		1.431	-0.032	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.094	-0.032	3	7
C2H2O2	Ethanedial	rCH	1.132		1.109	-0.023	1	3
HeH+	Helium hydride cation	rHHe	0.790		0.769	-0.021	1	2
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.100	-0.015	2	6
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.096	-0.015	3	4
CH3CH2CH2CH3	Butane	rCH	1.117		1.102	-0.015	1	5
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.307	-0.013	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.093	-0.012	1	7
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.536	-0.010	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.282	-0.010	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.459	-0.008	1	2
LiOH	lithium hydroxide	rOH	0.969		0.962	-0.007	1	3
C5H8	Ethenylcyclopropane	rCH	1.099		1.092	-0.007	1	6
HS+	sulfur monohydride cation	rSH	1.374		1.368	-0.007	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.096	-0.007	1	6
C2H2O2	Ethanedial	rCC	1.526		1.519	-0.007	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.919	-0.007	1	2
CH3ONO	Methyl nitrite	rCH	1.102		1.096	-0.006	1	4
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.324	-0.005	1	4
B2H6	Diborane	rBH	1.320		1.315	-0.005	1	3
B2H6	Diborane	rBH	1.200		1.195	-0.005	1	5
C10H8	Azulene	rC:C	1.414		1.410	-0.005	7	9
C5H6	Propellane	rCC	1.525	±0.002	1.521	-0.004	1	2
CH2NH	Methanimine	rCH	1.103		1.099	-0.004	1	3
C2H3Cl	Ethene, chloro-	rCH	1.090		1.087	-0.003	1	4
CH3CH2CHO	Propanal	rCH	1.105		1.103	-0.002	2	8
CH2	Methylene	rCH	1.085		1.083	-0.002	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.112	-0.002	1	4
CH3CH2CHO	Propanal	rCH	1.115		1.114	-0.001	3	10
CH3CH2OH	Ethanol	rCH	1.098		1.097	-0.001	1	6
C8H8	cubane	rCH	1.097		1.096	-0.001	1	9
CH3NHCH3	Dimethylamine	rCH	1.098		1.097	-0.001	3	7
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.089	-0.001	1	3
HCCl	Chloromethylene	rCH	1.119	±0.036	1.118	0.000	1	3
CH2CHCH2CH3	1-Butene	rCC	1.536		1.536	0.000	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.091	0.000	3	9
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
C5H6	Propellane	rCC	1.596	±0.005	1.596	0.000	2	5
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.092	0.000	2	7
CH3NHCH3	Dimethylamine	rCH	1.098		1.098	0.000	3	5
CH3CH(CH3)CH3	Isobutane	rCH	1.100		1.101	0.001	3	6
H2CSe	Selenoformaldehyde	rHC	1.090		1.091	0.001	1	3
CH3CH2CH2CH3	Butane	rCC	1.531		1.532	0.001	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.097	0.001	1	5
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.351	0.001	1	4
CH3NC	methyl isocyanide	rCH	1.094		1.095	0.001	1	4
C3H4O	Cyclopropanone	rCC	1.575		1.576	0.001	3	4
CH3CCH	propyne	rCH	1.096		1.097	0.001	1	5
CH3NO	nitrosomethane	rCH	1.094		1.095	0.001	1	4
N2O3	Dinitrogen trioxide	rN=O	1.217		1.219	0.002	2	5
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.482	0.002	1	2
CH2CO	Ketene	rCH	1.083		1.084	0.002	1	4
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.713	0.002	1	5
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.093	0.002	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.316	0.002	1	2
CH3ONO	Methyl nitrite	rCH	1.090		1.092	0.002	1	3
C4H8O2	Ethyl acetate	rCC	1.515		1.517	0.002	5	6
NH4+	ammonium cation	rHN	1.029	±0.000	1.031	0.002	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.510	0.002	1	2
CH2C(CH3)CH3	1-Propene, 2-methyl-	rCH	1.088		1.090	0.002	2	3
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.093	0.003	1	4
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.373	0.003	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.105	0.003	1	6
C2H5F	fluoroethane	rCH	1.095	±0.007	1.099	0.004	1	4
BeCl	beryllium monochloride	rBeCl	1.797		1.801	0.004	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.098	0.004	4	10
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.097	0.004	4	8
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.419	0.004	1	2
C6H6	Fulvene	rC=C	1.349	±0.002	1.352	0.004	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.022	0.004	2	6
CH3CH2CHO	Propanal	rCC	1.509		1.513	0.004	2	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
CH3CH2CHO	Propanal	rCC	1.523		1.527	0.004	1	2
CH2O2	Dioxirane	rCH	1.090	±0.002	1.094	0.004	1	2
C2H5F	fluoroethane	rCF	1.398	±0.007	1.402	0.004	1	3
CH2NN	diazomethane	rC=N	1.300		1.305	0.005	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.097	0.005	4	11
D2	Deuterium diatomic	rDD	0.742		0.746	0.005	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.104	0.005	1	6
H2	Hydrogen diatomic	rHH	0.741		0.746	0.005	1	2
HD	Deuterium hydride	rDH	0.741		0.746	0.005	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.104	0.005	2	6
C6H6	Fulvene	rC=C	1.355	±0.004	1.360	0.005	3	5
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.090	0.005	1	2
B2	Boron diatomic	rBB	1.590		1.595	0.005	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.410	0.005	2	9
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.096	0.005	2	5
C4H6	Cyclobutene	rCH	1.094		1.099	0.005	3	7
CH3NO	nitrosomethane	rCH	1.092		1.097	0.005	1	5
C4H8	cyclobutane	rCH	1.093		1.099	0.005	1	5
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.349	0.005	2	3
C4H6	Cyclobutene	rCC	1.517		1.523	0.006	1	3
LiF	lithium fluoride	rLiF	1.564	±0.000	1.570	0.006	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.503	0.006	1	2
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.432	0.006	1	2
C3H6	Cyclopropane	rCH	1.083		1.089	0.006	1	4
KF	Potassium Fluoride	rKF	2.171	±0.000	2.177	0.006	1	2
C10H8	Azulene	rC:C	1.398		1.404	0.006	1	3
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.679	0.006	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.516	0.006	2	3
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.979	0.006	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.088	0.006	1	4
CH2CCHCH3	1,2-Butadiene	rC=C	1.314		1.320	0.006	1	2
C6H6	Fulvene	rCC	1.476	±0.008	1.482	0.006	5	6
C2H5N	Aziridine	rCH	1.083		1.089	0.006	3	5
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.106	0.006	3	8
CH2NN	diazomethane	rCH	1.075		1.081	0.006	1	4
C2H5F	fluoroethane	rCH	1.090	±0.007	1.097	0.007	2	7
HClO4	perchloric acid	rOH	0.980		0.987	0.007	3	6
CFCl3	Trichloromonofluoromethane	rCCl	1.764	±0.001	1.770	0.007	1	3
MgF	Magnesium monofluoride	rMgF	1.750		1.757	0.007	1	2
BH3	boron trihydride	rBH	1.190		1.197	0.007	1	2
C4H8	cyclobutane	rCH	1.091		1.098	0.007	1	6
C2H2	Acetylene	rCH	1.063		1.070	0.007	1	3
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.532	0.007	1	3
C2H5N	Aziridine	rCH	1.084		1.091	0.007	3	6
C4H6	Cyclobutene	rCH	1.083		1.090	0.007	1	5
CH3CH(CH3)CH3	Isobutane	rCH	1.092		1.099	0.007	3	9
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.418	0.007	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.365	0.007	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.099	0.007	3	6
C2H5F	fluoroethane	rCH	1.091	±0.007	1.098	0.007	2	6
C3H4	cyclopropene	rCH	1.088		1.095	0.007	1	6
OCSe	Carbonyl selenide	rC=Se	1.709		1.717	0.008	1	3
CH3ONO	Methyl nitrite	rNO	1.398		1.406	0.008	2	6
CH4	Methane	rCH	1.087	±0.001	1.095	0.008	1	2
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.104	0.008	1	5
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.337	0.008	1	2
HNO3	Nitric acid	rNO	1.406		1.414	0.008	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.483	0.008	1	2
C10H8	Azulene	rCH	1.084		1.092	0.008	4	14
C3H3NO	Oxazole	rCH	1.073	±0.001	1.082	0.008	5	8
CH3Br	methyl bromide	rCH	1.082	±0.001	1.091	0.008	1	3
C6H6	Fulvene	rCH	1.080	±0.005	1.088	0.008	5	11
CH3CH2Cl	Ethyl chloride	rCH	1.090		1.099	0.008	1	3
CH3CH2Cl	Ethyl chloride	rCH	1.086		1.095	0.008	2	7
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.703	0.008	1	3
C2H2+	acetylene cation	rCH	1.077	±0.005	1.085	0.009	1	3
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.701	0.009	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.084	0.009	2	6
C3H3NO	Oxazole	rCH	1.075	±0.001	1.084	0.009	4	7
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.261	0.009	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.095	0.009	2	5
P2H4	Diphosphine	rPH	1.417		1.426	0.009	1	3
CH3CH2OH	Ethanol	rCH	1.088		1.097	0.009	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.101	0.009	1	3
C10H8	Azulene	rCH	1.080		1.088	0.009	9	17
C2H3Cl	Ethene, chloro-	rCH	1.079		1.088	0.009	2	5
BCl	boron monochloride	rBCl	1.719	±0.000	1.729	0.009	1	2
C3H6	Cyclopropane	rCC	1.501		1.510	0.009	1	2
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.071	0.009	4	5
C6H6	Fulvene	rCC	1.470	±0.004	1.479	0.009	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.095	0.009	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.098	0.009	4	10
CH3ONO	Methyl nitrite	rCO	1.437		1.446	0.009	1	2
C6H6	Fulvene	rCH	1.078	±0.005	1.088	0.010	3	9
CH2CHF	Ethene, fluoro-	rCH	1.077		1.087	0.010	2	5
C3H3NO	Oxazole	rCO	1.370	±0.002	1.379	0.010	1	5
P2H4	Diphosphine	rPH	1.414		1.424	0.010	1	4
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.095	0.010	2	4
CH3CCH	propyne	rCH	1.060		1.070	0.010	3	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.098	0.010	4	6
C3H4	cyclopropene	rCH	1.072		1.082	0.010	2	4
SiC	silicon monocarbide	rCSi	1.722		1.732	0.010	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.515	0.010	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.563	0.010	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.141	0.011	1	2
CFCl3	Trichloromonofluoromethane	rCF	1.345	±0.003	1.356	0.011	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.399	0.011	1	4
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.089	0.011	3	8
SiH4	Silane	rSiH	1.480	±0.000	1.491	0.011	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.095	0.011	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.778	0.011	1	4
C2H3	vinyl	rCH	1.085		1.096	0.011	2	4
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.765	0.011	1	2
NH2F	monofluoroamine	rNF	1.433		1.444	0.011	1	2
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.328	0.012	1	3
SiH3Cl	chlorosilane	rSiH	1.475		1.487	0.012	1	3
SiH3F	monofluorosilane	rSiH	1.476		1.488	0.012	1	3
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.098	0.012	3	5
CH3NH2	methyl amine	rCH	1.093	±0.000	1.105	0.012	1	3
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.338	0.012	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.967	0.012	1	2
C10H8	Azulene	rCH	1.081		1.093	0.012	1	11
CH3CH2O	Ethoxy radical	rCH	1.085		1.097	0.012	1	5
CHClCCl2	Trichloroethylene	rCCl	1.712		1.724	0.012	2	6
C10H8	Azulene	rCH	1.083		1.095	0.012	5	15
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.659	0.012	1	2
SiHCl3	Trichlorosilane	rSiH	1.464		1.476	0.012	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.171	0.012	1	2
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.287	0.013	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.287	0.013	1	2
CH	Methylidyne	rCH	1.120		1.133	0.013	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.099	0.013	1	4
CP	Carbon monophosphide	rC#P	1.562		1.575	0.013	1	2
H2O	Water	rOH	0.958	±0.000	0.971	0.013	1	2
BH	Boron monohydride	rBH	1.232		1.246	0.013	1	2
C10H8	naphthalene	rC:C	1.410		1.423	0.013	2	3
BN	boron nitride	rB=N	1.325		1.338	0.013	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.518	0.014	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.359	0.014	2	3
HS	Mercapto radical	rSH	1.341		1.355	0.014	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.956	0.014	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.507	0.014	2	3
NH	Imidogen	rNH	1.036		1.050	0.014	1	2
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.720	0.014	1	2
C2H2	Acetylene	rC#C	1.203		1.217	0.014	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.475	0.015	1	2
BS	boron sulfide	rBS	1.609		1.624	0.015	1	2
ClCN	chlorocyanogen	rC#N	1.161		1.176	0.015	2	3
HO2	Hydroperoxy radical	rOH	0.971		0.986	0.015	1	3
CHClCCl2	Trichloroethylene	rCCl	1.720		1.735	0.015	2	5
NO	Nitric oxide	rN=O	1.154	±0.000	1.169	0.015	1	2
C2	Carbon diatomic	rC=C	1.243		1.258	0.015	1	2
BO	boron monoxide	rB=O	1.205		1.220	0.015	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.322	0.015	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.792	0.015	1	4
BeH	beryllium monohydride	rBeH	1.343		1.358	0.015	1	2
OH	Hydroxyl radical	rOH	0.970		0.985	0.015	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.219	0.016	2	4
N3	azide radical	rNN	1.181		1.197	0.016	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.240	0.016	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.188	0.016	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.670	0.016	1	2
CCl2O	Phosgene	rCCl	1.737		1.752	0.016	2	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.367	0.016	1	4
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.423	0.016	2	3
CCl2O	Phosgene	rC=O	1.177		1.193	0.016	1	2
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.778	0.016	1	3
SiH3Cl	chlorosilane	rSiCl	2.051		2.067	0.016	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.345	0.016	1	3
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.132	0.017	1	2
PH	phosphorus monohydride	rPH	1.422		1.439	0.017	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.628	0.017	1	2
N2O3	Dinitrogen trioxide	rN=O	1.202		1.219	0.017	2	4
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.210	0.018	2	4
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.095	0.018	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.599	0.018	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.032	0.018	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.935	0.018	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.104	0.018	2	8
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.893	0.018	1	2
BeS	beryllium sulfide	rBe=S	1.742		1.760	0.018	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.935	0.018	1	2
HNCO	Isocyanic acid	rC=O	1.164		1.182	0.018	3	4
BF	Boron monofluoride	rBF	1.267	±0.000	1.285	0.018	1	2
NH2CONH2	Urea	rNH	0.998		1.016	0.019	4	8
HOBr	Hypobromous acid	rOH	0.961		0.980	0.019	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.695	0.019	1	2
CS	carbon monosulfide	rC#S	1.535		1.554	0.019	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.732	0.019	1	4
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.521	0.019	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.480	0.019	1	4
CH2CO	Ketene	rC=O	1.162		1.181	0.019	2	3
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.793	0.019	1	3
PF5	Phosphorus pentafluoride	rFP	1.577		1.596	0.019	1	5
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.755	0.019	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.196	0.019	1	2
BeF	Beryllium monofluoride	rBeF	1.361		1.380	0.019	1	2
AlS	Aluminum sulfide	rAlS	2.029		2.048	0.019	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.715	0.019	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.794	0.019	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.200	0.020	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.666	0.020	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.053	0.020	1	4
SiH	Silylidyne	rSiH	1.520		1.540	0.020	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.148	0.020	1	2
C10H8	Azulene	rC:C	1.377		1.397	0.020	5	7
C10H8	Azulene	rC:C	1.484		1.504	0.020	7	8
CH3CH2O	Ethoxy radical	rCH	1.088		1.108	0.020	2	7
HS-	mercapto anion	rSH	1.343		1.363	0.020	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.875	0.021	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.768	0.021	1	3
HO2	Hydroperoxy radical	rOO	1.331		1.351	0.021	1	2
CF	Fluoromethylidyne	rCF	1.276		1.297	0.021	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.082	0.021	1	2
CH2NN	diazomethane	rN=N	1.139		1.160	0.021	2	3
MgO	magnesium oxide	rMgO	1.749		1.770	0.021	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.187	0.021	2	3
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.552	0.022	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.954	0.022	1	2
BeO	beryllium oxide	rBe=O	1.331		1.353	0.022	1	2
ClCN	chlorocyanogen	rCCl	1.629		1.651	0.022	1	2
SiHCl3	Trichlorosilane	rSiCl	2.020		2.042	0.022	1	3
N2O3	Dinitrogen trioxide	rN=O	1.142		1.164	0.022	1	3
O2	Oxygen diatomic	rO=O	1.208		1.229	0.022	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.513	0.022	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.120	0.022	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.089	0.022	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.457	0.022	1	2
CH3ONO	Methyl nitrite	rN=O	1.182		1.204	0.022	6	7
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.951	0.022	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.294	0.022	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.758	0.022	1	2
NO+	nitric oxide cation	rN=O	1.066		1.088	0.022	1	2
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.495	0.022	1	3
PS	phosphorus sulfide	rP=S	1.900		1.923	0.023	1	2
NF	nitrogen fluoride	rNF	1.317		1.341	0.024	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.223	0.024	1	2
AlH	aluminum monohydride	rAlH	1.648		1.672	0.024	1	2
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.834	0.024	1	3
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.377	0.024	1	2
C3H5	Allyl radical	rCH	1.069		1.093	0.024	1	2
C2H	Ethynyl radical	rCH	1.047		1.071	0.024	1	3
SiH3F	monofluorosilane	rSiF	1.595		1.619	0.024	1	2
OH-	hydroxide anion	rOH	0.964		0.989	0.025	1	2
FO	Oxygen monofluoride	rFO	1.354		1.379	0.025	1	2
SiF	silicon monofluoride	rSiF	1.604		1.629	0.025	1	2
CCl2	dichloromethylene	rCCl	1.711		1.736	0.025	1	2
MgOH	magnesium hydroxide	rOH	0.940		0.965	0.025	1	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.500	0.025	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.535	0.025	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.501	0.025	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.196	0.026	1	2
CHBr3	bromoform	rCBr	1.924	±0.005	1.950	0.026	1	3
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.469	0.026	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.951	0.026	1	4
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.038	0.026	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.524	0.026	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.617	0.027	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.143	0.027	1	2
SiF4	Silicon tetrafluoride	rSiF	1.554		1.581	0.027	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.921	0.028	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.476	0.028	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.680	0.028	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.544	0.028	4	5
PO2	Phosphorus dioxide	rP=O	1.467		1.495	0.028	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.804	0.028	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.625	0.029	1	3
C5H8O	Cyclopentanone	rCC	1.504		1.533	0.029	2	3
F2O	Difluorine monoxide	rFO	1.405		1.435	0.030	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.565	0.030	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.686	0.030	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.445	0.030	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.965	0.031	1	2
F2	Fluorine diatomic	rFF	1.412		1.443	0.031	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.282	0.031	1	2
CCl	carbon monochloride	rCCl	1.649		1.681	0.032	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.086	0.032	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.962	0.032	2	3
MgS	magnesium sulfide	rMgS	2.143		2.175	0.032	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.639	0.032	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.189	0.032	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.612	0.033	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.179	0.033	2	4
H2Se	Hydrogen selenide	rSeH	1.460		1.493	0.033	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.819	0.033	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.567	0.033	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.136	0.034	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.673	0.034	1	2
PF	phosphorus monofluoride	rFP	1.593		1.626	0.034	1	2
PCl	phosphorus chloride	rPCl	2.018		2.052	0.034	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.396	0.035	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.448	0.035	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.201	0.035	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.199	0.035	1	2
S2	Sulfur diatomic	rS=S	1.889		1.925	0.035	1	2
AlO	Aluminum monoxide	rAlO	1.618		1.654	0.036	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.632	0.036	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.735	0.037	1	3
SF	Monosulfur monofluoride	rSF	1.599		1.637	0.038	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.797	0.038	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.625	0.039	1	3
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.461	0.039	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.053	0.040	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.771	0.040	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.454	0.040	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.555	0.041	1	3
AsH3	Arsine	rAsH	1.511	±0.000	1.552	0.041	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.472	0.041	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.926	0.041	2	3
SO	Sulfur monoxide	rS=O	1.481		1.523	0.041	1	2
BrF3	Bromine trifluoride	rFBr	1.721		1.763	0.042	1	2
MgH	magnesium monohydride	rMgH	1.730		1.772	0.042	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.499	0.042	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.788	0.043	1	2
C2Cl2	dichloroacetylene	rCCl	1.612	±0.030	1.655	0.044	1	3
GeH	germylidene	rGeH	1.588		1.632	0.044	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.589	0.044	1	4
SCl	sulfur monochloride	rSCl	1.975		2.020	0.045	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.673	0.045	1	2
GeO	Germanium monoxide	rOGe	1.625		1.670	0.045	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.759	0.045	1	3
MgOH	magnesium hydroxide	rMgO	1.767		1.813	0.046	1	2
KBr	Potassium Bromide	rKBr	2.821	±0.000	2.868	0.048	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.883	0.049	2	3
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.070	0.049	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.588	0.049	1	5
Cl2	Chlorine diatomic	rClCl	1.988		2.038	0.051	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.316	0.051	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.717	0.051	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.938	0.052	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.189	0.053	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.334	0.053	1	2
ClFO3	Perchloryl fluoride	rCl=O	1.400		1.453	0.053	2	3
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.743	0.054	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.698	0.057	1	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.654	0.059	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.734	0.061	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.465	0.061	1	4
NaLi	lithium sodium	rLiNa	2.889		2.953	0.064	1	2
BrO	Bromine monoxide	rOBr	1.718		1.782	0.064	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.517	0.069	5	6
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.673	0.070	1	3
ClFO3	Perchloryl fluoride	rFCl	1.598		1.671	0.073	1	2
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.743	0.076	1	2
CaF	Calcium monofluoride	rFCa	1.967	±0.001	2.043	0.076	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.163	0.083	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.076	0.100	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.347	0.105	1	2
CaCl	calcium monochloride	rClCa	2.437		2.569	0.132	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.154	0.152	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.812	0.157	1	2
CaO	Calcium monoxide	rOCa	1.822		1.979	0.157	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.272	0.232	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.419	0.320	1	2

426 molecules.