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 MP2=FULL/3-21G*

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.096	-0.434	5	13
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.622	-0.123	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	1.943	-0.109	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.831	-0.095	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	1.983	-0.094	1	2
CuH	Copper monohydride	rCuH	1.463		1.395	-0.068	1	2
C6H6	Fulvene	rCH	1.130	±0.030	1.087	-0.043	2	7
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.456	-0.042	1	2
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.461	-0.041	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.541	-0.040	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.092	-0.034	3	7
LiF	lithium fluoride	rLiF	1.564	±0.000	1.530	-0.033	1	2
C2H2O2	Ethanedial	rCH	1.132		1.100	-0.032	1	3
CN	Cyano radical	rC#N	1.172		1.141	-0.031	1	2
C2Cl2	dichloroacetylene	rC#C	1.246	±0.030	1.216	-0.030	1	2
C2H	Ethynyl radical	rC#C	1.217		1.187	-0.030	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.266	-0.029	1	2
KF	Potassium Fluoride	rKF	2.171	±0.000	2.146	-0.026	1	2
C7H16	heptane	rCH	1.121	±0.007	1.099	-0.022	1	8
CH3CH2CH2CH3	Butane	rCH	1.117		1.098	-0.019	1	5
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.092	-0.019	3	4
HS+	sulfur monohydride cation	rSH	1.374		1.356	-0.019	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.528	-0.018	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.303	-0.018	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.137	-0.017	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.255	-0.017	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.759	-0.017	1	2
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.099	-0.016	2	6
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.760	-0.015	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.338	-0.015	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.090	-0.015	1	7
C5H8	Ethenylcyclopropane	rCH	1.099		1.086	-0.013	1	6
C5H6	Bicyclo[2.1.0]pent-2-ene	rCC	1.560		1.548	-0.012	3	5
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.514	-0.011	1	3
CH3CH2CHO	Propanal	rCH	1.115		1.105	-0.010	3	10
CH3CHO	Acetaldehyde	rCH	1.114		1.104	-0.010	1	4
CH3CH2CHO	Propanal	rCH	1.103		1.093	-0.010	1	6
C8H8	cubane	rCH	1.097		1.087	-0.010	1	9
CH2NH	Methanimine	rCH	1.103		1.094	-0.009	1	3
CH3ONO	Methyl nitrite	rCH	1.102		1.093	-0.009	1	4
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.471	-0.009	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.283	-0.009	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.083	-0.008	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.087	-0.008	1	2
B2H6	Diborane	rBH	1.200		1.193	-0.007	1	5
HeH+	Helium hydride cation	rHHe	0.790		0.783	-0.007	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.536		1.529	-0.007	1	5
CH2O2	Dioxirane	rCH	1.090	±0.002	1.084	-0.006	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.099	-0.006	2	8
SiC	silicon monocarbide	rCSi	1.722		1.716	-0.006	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.731	-0.005	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.045	-0.005	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.499	-0.005	1	2
CH2	Methylene	rCH	1.085		1.080	-0.005	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.093	-0.005	1	6
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.087	-0.005	2	7
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.110	-0.005	1	2
C9H8	Indene	rCC	1.415	±0.170	1.410	-0.005	1	2
C2H2O2	Ethanedial	rCC	1.526		1.521	-0.005	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.650	-0.005	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.057	-0.004	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.310	-0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.087	-0.004	3	9
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.064	-0.003	1	2
C3H4	cyclopropene	rCH	1.088		1.085	-0.003	1	6
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.087	-0.003	1	3
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.087	-0.003	1	4
CH3NO	nitrosomethane	rCH	1.094		1.091	-0.003	1	4
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.128	-0.003	1	2
B2H6	Diborane	rBH	1.320		1.317	-0.003	1	3
C6H12	Cyclohexane	rCH	1.101		1.099	-0.002	1	7
H2CSe	Selenoformaldehyde	rHC	1.090		1.088	-0.002	1	3
CH3CH2CHO	Propanal	rCH	1.096		1.094	-0.002	1	5
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.088	-0.002	1	4
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.644	-0.002	1	2
CH3NC	methyl isocyanide	rCH	1.094		1.092	-0.002	1	4
CH3ONO	Methyl nitrite	rCH	1.090		1.088	-0.002	1	3
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.031	-0.002	1	4
CH2CO	Ketene	rCH	1.083		1.081	-0.001	1	4
LiO	lithium oxide	rLiO	1.688		1.687	-0.001	1	2
PH	phosphorus monohydride	rPH	1.422		1.421	-0.001	1	2
C2H5F	fluoroethane	rCH	1.095	±0.007	1.094	-0.001	1	4
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.101	-0.001	1	6
C4H6S	Thiophene, 2,5-dihydro-	rCH	1.095		1.094	-0.001	2	6
C3H3NO	Oxazole	rCH	1.075	±0.001	1.074	-0.001	2	6
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.328	-0.001	1	2
CH3CCH	propyne	rCH	1.096		1.096	0.000	1	5
CH3CHS	Thioacetaldehyde	rCH	1.098		1.098	0.000	2	6
C3H6	Cyclopropane	rCH	1.083		1.083	0.000	1	4
Si2	Silicon diatomic	rSiSi	2.246		2.246	0.000	1	2
H2	Hydrogen diatomic	rHH	0.741		0.741	0.000	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	4	7
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.094	0.000	4	10
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.082	0.000	2	5
SiH	Silylidyne	rSiH	1.520		1.520	0.000	1	2
C3H4	cyclopropene	rCH	1.072		1.072	0.000	2	4
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.099	0.000	1	6
C4H8	cyclobutane	rCH	1.091		1.091	0.000	1	6
C4H8	cyclobutane	rCH	1.093		1.094	0.000	1	5
HCCl	Chloromethylene	rCH	1.119	±0.036	1.119	0.000	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.100	0.000	3	8
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.099	0.000	2	6
SiH4	Silane	rSiH	1.480	±0.000	1.480	0.000	1	2
C3H8	Propane	rCH	1.096		1.096	0.000	1	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.091	0.000	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.093	0.000	4	8
CH2CHF	Ethene, fluoro-	rCH	1.082		1.082	0.000	1	4
C6H8	1,4-Cyclohexadiene	rCH	1.100		1.101	0.001	1	11
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.086	0.001	1	2
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.775	0.001	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.093	0.001	4	11
C3H3NO	Oxazole	rCH	1.073	±0.001	1.074	0.001	5	8
HS	Mercapto radical	rSH	1.341		1.342	0.001	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.476	0.001	1	3
CH3NO	nitrosomethane	rCH	1.092		1.093	0.001	1	5
C6H6	Fulvene	rC=C	1.349	±0.002	1.350	0.001	1	2
C2H2	Acetylene	rCH	1.063		1.064	0.001	1	3
GeF	Germanium monofluoride	rFGe	1.745		1.747	0.001	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.477	0.001	1	3
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.532	0.002	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.283	0.002	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.462	0.002	1	2
CH2NN	diazomethane	rCH	1.075		1.077	0.002	1	4
C2H2+	acetylene cation	rCH	1.077	±0.005	1.079	0.002	1	3
HSSSH	trisulfane	rSS	2.054	±0.000	2.056	0.002	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.092	0.002	2	5
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.932	0.002	1	2
C2H5F	fluoroethane	rCH	1.091	±0.007	1.094	0.003	2	6
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.935	0.003	1	2
C2H5F	fluoroethane	rCH	1.090	±0.007	1.093	0.003	2	7
C6H6	Fulvene	rCH	1.080	±0.005	1.083	0.003	5	11
As4	Arsenic tetramer	rAsAs	2.435		2.438	0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.095	0.003	1	3
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.066	0.003	4	5
CH3CHS	Thioacetaldehyde	rCH	1.089		1.092	0.003	1	4
C6H5OCH3	Anisole	rCO	1.399		1.403	0.004	1	7
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.477	0.004	1	3
CH3NH2	methyl amine	rNH	1.018	±0.001	1.022	0.004	2	6
CH3CCH	propyne	rCH	1.060		1.064	0.004	3	4
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.100	0.004	1	5
C10H8	Azulene	rC:C	1.414		1.419	0.004	7	9
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.096	0.004	3	6
C6H12	Cyclohexane	rCH	1.093		1.098	0.004	1	13
C5H10	Cyclopropane, 1,1-dimethyl-	rCH	1.080		1.084	0.004	2	6
CH3I	methyl iodide	rCH	1.084	±0.003	1.088	0.004	1	3
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.279	0.005	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.162	0.005	1	2
C10H8	Azulene	rCH	1.080		1.084	0.005	9	17
SiF	silicon monofluoride	rSiF	1.604		1.609	0.005	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.947	0.005	1	2
C6H6	Fulvene	rCH	1.078	±0.005	1.083	0.005	3	9
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.089	0.005	1	2
HS-	mercapto anion	rSH	1.343		1.348	0.005	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.082	0.005	2	5
CH4	Methane	rCH	1.087	±0.001	1.092	0.005	1	2
AlI	Aluminum monoiodide	rAlI	2.537	±0.000	2.542	0.005	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.094	0.005	4	10
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.091	0.005	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.094	0.006	4	6
C10H8	Azulene	rCH	1.084		1.090	0.006	4	14
C2H3	vinyl	rCH	1.085		1.091	0.006	2	4
CH3CHO	Acetaldehyde	rCH	1.086		1.092	0.006	2	5
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.091	0.006	2	4
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.816	0.006	1	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.481	0.006	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.094	0.006	1	5
BH3	boron trihydride	rBH	1.190		1.196	0.006	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.089	0.006	1	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.035	0.007	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.093	0.007	3	5
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.784	0.007	1	4
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.654	0.007	1	2
LiOH	lithium hydroxide	rOH	0.969		0.976	0.007	1	3
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.085	0.007	3	8
SiH2F2	difluorosilane	rSiH	1.462		1.469	0.008	1	4
C10H8	Azulene	rC:C	1.398		1.406	0.008	1	3
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.719	0.008	1	5
BN	boron nitride	rB=N	1.325		1.333	0.008	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.093	0.008	1	5
CH3CH2O	Ethoxy radical	rCH	1.086		1.094	0.008	1	4
SiI4	silicon tetraiodide	rSiI	2.432	±0.005	2.441	0.009	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.586	0.009	1	5
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.544	0.009	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.599	0.009	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.180	0.009	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.484	0.009	1	2
C10H8	Azulene	rCH	1.081		1.091	0.009	1	11
CHONH2	formamide	rNH	1.001		1.010	0.009	3	6
CH3NH2	methyl amine	rCH	1.093	±0.000	1.103	0.010	1	3
H2CS	Thioformaldehyde	rC=S	1.611		1.621	0.010	1	2
C5H10	Cyclopropane, 1,1-dimethyl-	rCC	1.514		1.524	0.010	1	4
CH3CH2O	Ethoxy radical	rCH	1.088		1.098	0.010	2	7
C10H8	Azulene	rCH	1.083		1.093	0.011	5	15
C3H8O2	1,3-Propanediol	rOH	0.980		0.991	0.011	6	8
SiH3F	monofluorosilane	rSiF	1.595		1.605	0.011	1	2
C6H6	Fulvene	rC=C	1.355	±0.004	1.366	0.011	3	5
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.235	0.011	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.742	0.011	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.866	0.011	1	2
C8H8	cyclooctatetraene	rCH	1.079	±0.001	1.091	0.011	1	9
CHONH2	formamide	rNH	1.001		1.013	0.012	3	5
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.565	0.012	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.520	0.012	1	2
C8H8	cyclooctatetraene	rC=C	1.337	±0.001	1.349	0.012	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.373	0.012	1	2
BH	Boron monohydride	rBH	1.232		1.245	0.013	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.434	0.013	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.461	0.013	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.099	0.013	2	8
NH2CONH2	Urea	rNH	0.998		1.012	0.014	4	8
C2H	Ethynyl radical	rCH	1.047		1.061	0.015	1	3
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.429	0.015	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.544		1.559	0.015	3	4
C10H8	Azulene	rC:C	1.405	±0.001	1.420	0.015	2	9
C7H16	heptane	rCC	1.534		1.549	0.015	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.268	0.015	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.524	0.015	2	3
H2Se	Hydrogen selenide	rSeH	1.460		1.475	0.015	1	2
CH	Methylidyne	rCH	1.120		1.135	0.016	1	2
C5H8	Cyclopentene	rCC	1.518		1.534	0.016	2	4
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.612	0.016	1	3
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.752	0.016	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.531	0.016	5	6
PF2	Phosphorus difluoride	rPF	1.579		1.595	0.016	1	2
S2	Sulfur diatomic	rS=S	1.889		1.906	0.016	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.972	0.017	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.029	0.017	1	2
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.892	0.017	1	2
SCl	sulfur monochloride	rSCl	1.975		1.992	0.017	1	2
C8H8	cyclooctatetraene	rCC	1.470	±0.001	1.487	0.017	1	5
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.153	0.017	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.527	0.017	2	3
OCSe	Carbonyl selenide	rC=Se	1.709		1.726	0.017	1	3
CH3CH2CH2CH3	Butane	rCC	1.531		1.549	0.018	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.031	0.019	1	2
C10H8	Azulene	rC:C	1.377		1.396	0.019	5	7
C2H2	Acetylene	rC#C	1.203		1.222	0.019	1	2
C10H8	naphthalene	rC:C	1.410		1.429	0.019	2	3
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.346	0.019	1	2
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.725	0.019	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.904	0.019	2	3
C3H5	Allyl radical	rCH	1.069		1.089	0.020	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.556	0.020	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.715	0.020	1	3
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.489	0.020	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.079	0.020	1	3
CH3CH2CHO	Propanal	rCC	1.523		1.543	0.020	1	2
C5H6	Bicyclo[2.1.0]pent-2-ene	rCC	1.530		1.551	0.021	1	3
CH2NN	diazomethane	rN=N	1.139		1.160	0.021	2	3
AsH3	Arsine	rAsH	1.511	±0.000	1.532	0.021	1	2
XeF2	Xenon difluoride	rFXe	1.974	±0.000	1.995	0.021	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.088	0.022	1	4
CHBr3	bromoform	rCBr	1.924	±0.005	1.946	0.022	1	3
CS	carbon monosulfide	rC#S	1.535		1.557	0.022	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.188	0.022	1	2
BeH	beryllium monohydride	rBeH	1.343		1.365	0.022	1	2
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.465	0.022	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.736	0.023	1	4
CH3NH2	methyl amine	rCN	1.471	±0.003	1.494	0.023	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.188	0.024	1	2
MgH	magnesium monohydride	rMgH	1.730		1.754	0.024	1	2
HClO4	perchloric acid	rOH	0.980		1.004	0.024	3	6
P2	Phosphorus diatomic	rP#P	1.893		1.918	0.025	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.276	0.025	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.778	0.025	1	2
GeH	germylidene	rGeH	1.588		1.613	0.025	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.717	0.025	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.354	0.025	1	4
C4H6O	Cyclobutanone	rCC	1.556		1.581	0.025	3	5
PF5	Phosphorus pentafluoride	rPF	1.534		1.559	0.025	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.951	0.026	1	4
C5H8	Cyclobutane, methylene-	rCC	1.524		1.550	0.026	1	3
C6H6	Fulvene	rCC	1.476	±0.008	1.502	0.026	5	6
CH2CHCH2CH3	1-Butene	rCC	1.493		1.519	0.026	2	3
C2H5F	fluoroethane	rCC	1.505	±0.007	1.532	0.027	1	2
XeF4	Xenon tetrafluoride	rFXe	1.935	±0.000	1.961	0.027	1	2
C6H6	Fulvene	rCC	1.470	±0.004	1.497	0.027	1	3
B2	Boron diatomic	rBB	1.590		1.617	0.027	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.613	0.028	1	3
C2	Carbon diatomic	rC=C	1.243		1.271	0.028	1	2
N3	azide radical	rNN	1.181		1.210	0.029	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.443	0.029	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.999	0.029	1	3
C5H8	Bicyclo[2.1.0]pentane	rCC	1.528		1.557	0.029	1	3
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.854	0.029	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.702	0.029	1	2
C3H6	Cyclopropane	rCC	1.501		1.530	0.029	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.695	0.029	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.796	0.029	1	4
CH3CH(NH2)COOH	Alanine	rCC	1.509		1.539	0.030	2	3
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.380	0.030	1	4
Cl2	Chlorine diatomic	rClCl	1.988		2.018	0.030	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	1.004	0.030	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.965	0.030	1	2
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.457	0.031	1	2
H2O	Water	rOH	0.958	±0.000	0.989	0.031	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.631	0.032	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.529	0.032	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.924	0.033	1	2
PO2	Phosphorus dioxide	rP=O	1.467		1.499	0.033	1	2
MgH+	magnesium monohydride cation	rMgH	1.652		1.685	0.033	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.199	0.033	2	3
C5H8	Bicyclo[2.1.0]pentane	rCC	1.565		1.598	0.033	3	4
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.404	0.034	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.465	0.034	1	2
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.195	0.034	2	3
PF+	phosphorus monofluoride cation	rFP	1.500		1.535	0.034	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.447	0.034	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.194	0.035	1	2
BO	boron monoxide	rB=O	1.205		1.240	0.035	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.238	0.035	2	4
C2H5F	fluoroethane	rCF	1.398	±0.007	1.434	0.036	1	3
CH2CO	Ketene	rC=O	1.162		1.198	0.036	2	3
CH2NN	diazomethane	rC=N	1.300		1.336	0.036	1	2
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.587	0.036	3	6
HI	Hydrogen iodide	rHI	1.609	±0.000	1.645	0.036	1	2
HOI	Hypoiodous acid	rOH	0.967	±0.008	1.003	0.036	1	3
OH	Hydroxyl radical	rOH	0.970		1.006	0.036	1	2
H2Te	Hydrogen Telluride	rHTe	1.651	±0.000	1.688	0.037	1	2
SbH3	Stibine	rSbH	1.700	±0.000	1.737	0.037	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.552	0.037	1	3
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.583	0.038	1	4
BF3	Borane, trifluoro-	rBF	1.307		1.345	0.038	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.215	0.038	1	2
TeH	Telluryl radical	rHTe	1.656	±0.000	1.694	0.038	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.500	0.038	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.211	0.039	1	2
C6H5OCH3	Anisole	rCO	1.433		1.472	0.039	7	8
IF	Iodine monofluoride	rFI	1.910		1.950	0.040	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.232	0.040	2	4
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.357	0.041	1	3
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.959	0.042	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.828	0.042	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.581	0.042	1	5
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.801	0.042	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.698	0.042	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.959	0.042	1	2
HNCO	Isocyanic acid	rC=O	1.164		1.206	0.042	3	4
C2Cl2	dichloroacetylene	rCCl	1.612	±0.030	1.655	0.043	1	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.171	0.043	1	2
HOBr	Hypobromous acid	rOH	0.961		1.004	0.043	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.553	0.043	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.790	0.043	1	3
HF+	hydrogen fluoride cation	rHF	1.014		1.058	0.044	1	2
I2	Iodine diatomic	rII	2.665		2.709	0.044	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.372	0.044	1	3
C3H3NO	Oxazole	rCO	1.357	±0.003	1.401	0.044	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.720	0.044	1	2
PS	phosphorus sulfide	rP=S	1.900		1.944	0.044	1	2
C4H6O	Cyclobutanone	rCC	1.527		1.571	0.044	2	3
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.806	0.044	1	3
NaH	sodium hydride	rNaH	1.887	±0.000	1.931	0.044	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.414	0.045	1	5
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.742	0.046	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.313	0.046	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.572	0.047	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.398	0.047	1	4
C5H8O	Cyclopentanone	rCC	1.504		1.553	0.049	2	3
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.453	0.049	1	4
C10H8	Azulene	rC:C	1.484		1.534	0.050	7	8
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.980	0.050	2	3
C4H8O2	Ethyl acetate	rCO	1.345		1.395	0.050	2	3
HOBr	Hypobromous acid	rBrO	1.834		1.885	0.051	2	3
N2	Nitrogen diatomic	rN#N	1.098		1.149	0.051	1	2
BrF3	Bromine trifluoride	rFBr	1.721		1.772	0.051	1	2
F2	Fluorine diatomic	rFF	1.412		1.463	0.051	1	2
TeO	Tellurium monoxide	rO=Te	1.825		1.876	0.051	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.693	0.052	1	3
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.316	0.052	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.467	0.052	1	2
CH3ONO	Methyl nitrite	rCO	1.437		1.489	0.052	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.044	0.052	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.373	0.052	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.156	0.054	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.706	0.054	1	2
CCl2	dichloromethylene	rCCl	1.711		1.765	0.054	1	2
KBr	Potassium Bromide	rKBr	2.821	±0.000	2.875	0.054	1	2
CF	Fluoromethylidyne	rCF	1.276		1.331	0.054	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.466	0.055	1	2
CI4	tetraiodomethane	rCI	2.157	±0.010	2.212	0.055	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.532	0.056	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.203	0.057	2	4
HOI	Hypoiodous acid	rOI	1.994	±0.000	2.051	0.057	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.497	0.057	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.652	0.057	1	2
NH2F	monofluoroamine	rNF	1.433		1.491	0.058	1	2
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.748	0.059	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.551	0.060	1	2
N2O3	Dinitrogen trioxide	rN=O	1.217		1.278	0.061	2	5
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.690	0.061	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.507		1.569	0.062	1	2
CH3I	methyl iodide	rCI	2.136	±0.002	2.198	0.062	1	2
C4H8O2	1,3-Dioxane	rCO	1.393		1.456	0.063	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.702	0.063	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.470	0.063	2	3
PO-	phosphorus monoxide anion	rOP	1.540		1.603	0.063	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.456	0.064	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.520	0.064	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.661	0.065	1	2
SO	Sulfur monoxide	rS=O	1.481		1.547	0.066	1	2
GeO	Germanium monoxide	rOGe	1.625		1.691	0.066	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.088	0.067	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.675	0.068	1	2
BrO	Bromine monoxide	rOBr	1.718		1.786	0.068	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.766	0.068	1	3
SO+	sulfur monoxide cation	rO=S	1.424		1.494	0.070	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.538	0.071	1	2
CaF	Calcium monofluoride	rFCa	1.967	±0.001	2.038	0.071	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.251	0.071	1	3
BeO	beryllium oxide	rBe=O	1.331		1.404	0.073	1	2
NO+	nitric oxide cation	rN=O	1.066		1.140	0.074	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.051	0.075	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.406	0.075	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.680	0.077	1	3
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.339	0.081	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.531	0.083	5	6
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.164	0.084	1	2
N2O3	Dinitrogen trioxide	rN=O	1.202		1.286	0.084	2	4
OH-	hydroxide anion	rOH	0.964		1.049	0.085	1	2
CH3ONO	Methyl nitrite	rNO	1.398		1.484	0.086	2	6
CH3ONO	Methyl nitrite	rN=O	1.182		1.274	0.092	6	7
CH2O2	Dioxirane	rCO	1.388	±0.004	1.481	0.093	1	4
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.704	0.093	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.811	0.097	1	3
HNO3	Nitric acid	rNO	1.406		1.504	0.098	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.614	0.098	4	5
N2O3	Dinitrogen trioxide	rN=O	1.142		1.244	0.102	1	3
CrH	Chromium hydride	rHCr	1.655	±0.001	1.761	0.106	1	2
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.783	0.116	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.712	0.118	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.792	0.119	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.364	0.121	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.728	0.132	2	5
CaC	Calcium monocarbide	rC#Ca	2.302		2.460	0.159	1	2
FO	Oxygen monofluoride	rFO	1.354		1.526	0.171	1	2
O2	Oxygen diatomic	rO=O	1.208		1.392	0.184	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.190	0.187	1	2
CaCl	calcium monochloride	rClCa	2.437		2.629	0.193	1	2
CaO	Calcium monoxide	rOCa	1.822		2.018	0.196	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.253	0.213	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.467	0.368	1	2

441 molecules.