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 QCISD/6-311G**

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.097	-0.433	5	13
C6H6	Fulvene	rCH	1.130	±0.030	1.088	-0.042	2	7
C2Cl2	dichloroacetylene	rC#C	1.246	±0.030	1.206	-0.040	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.429	-0.038	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.092	-0.034	3	7
ScH	Scandium monohydride	rScH	1.775	±0.000	1.749	-0.026	1	2
C2H2O2	Ethanedial	rCH	1.132		1.108	-0.024	1	3
C3H8O2	1,3-Propanediol	rOH	0.980		0.958	-0.022	6	8
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCH	1.112		1.091	-0.021	1	5
C4H5N	Cyclopropanecarbonitrile	rCC	1.472		1.451	-0.021	6	8
LiOH	lithium hydroxide	rOH	0.969		0.949	-0.020	1	3
HF+	hydrogen fluoride cation	rHF	1.014		0.994	-0.020	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.310	-0.019	1	4
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.302	-0.019	1	2
NH2F	monofluoroamine	rNF	1.433		1.415	-0.018	1	2
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.097	-0.018	2	6
CH3CH2CH2CH3	Butane	rCH	1.117		1.099	-0.018	1	5
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.093	-0.018	3	4
C4H4N2	Succinonitrile	rCC	1.561		1.544	-0.017	1	2
N2O3	Dinitrogen trioxide	rN=O	1.217		1.200	-0.017	2	5
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.463	-0.017	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.091	-0.014	1	7
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.278	-0.014	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.502	-0.014	4	5
N(CH3)3	Trimethylamine	rCH	1.109		1.096	-0.013	2	8
C9H8	Indene	rCC	1.415	±0.170	1.402	-0.013	1	2
CH3COCl	Acetyl Chloride	rCH	1.105		1.092	-0.013	2	5
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCC	1.531		1.519	-0.012	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.363	-0.012	1	2
HClO4	perchloric acid	rOH	0.980		0.968	-0.012	3	6
HNO3	Nitric acid	rNO	1.406		1.395	-0.011	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.088	-0.011	1	6
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.339	-0.011	1	4
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.962	-0.011	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.514	-0.011	1	3
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.360	-0.010	1	2
C4H4N2	1,3-Diazine	rC:N	1.350		1.340	-0.010	3	5
B2H6	Diborane	rBH	1.200		1.191	-0.009	1	5
CrH	Chromium hydride	rHCr	1.655	±0.001	1.646	-0.009	1	2
C2H5F	fluoroethane	rCF	1.398	±0.007	1.389	-0.009	1	3
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.464	-0.009	1	3
CH3CH2CHO	Propanal	rCH	1.103		1.094	-0.009	1	6
C4H5N	Cyclopropanecarbonitrile	rCC	1.513		1.505	-0.008	9	10
CH3ONO	Methyl nitrite	rCH	1.102		1.094	-0.008	1	4
CH3ONO	Methyl nitrite	rNO	1.398		1.390	-0.008	2	6
SiHCl3	Trichlorosilane	rSiH	1.464		1.457	-0.007	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.409	-0.006	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.469	-0.006	1	2
CH2NH	Methanimine	rCH	1.103		1.097	-0.006	1	3
C2H3Cl	Ethene, chloro-	rCH	1.090		1.084	-0.006	1	4
C10H8	Azulene	rC:C	1.414		1.408	-0.006	7	9
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.912	-0.006	1	2
O2	Oxygen diatomic	rO=O	1.208		1.202	-0.005	1	2
C8H8	cubane	rCH	1.097		1.092	-0.005	1	9
OCSe	Carbonyl selenide	rC=O	1.159		1.154	-0.005	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.114	-0.005	1	3
SiH3Cl	chlorosilane	rSiH	1.475		1.470	-0.005	1	3
CH3CH2CHO	Propanal	rCH	1.105		1.100	-0.005	2	8
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.912	-0.005	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.339	-0.005	2	3
SiH3F	monofluorosilane	rSiH	1.476		1.471	-0.005	1	3
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.541	-0.005	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.112	-0.005	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.592	-0.004	2	5
CFCl3	Trichloromonofluoromethane	rCF	1.345	±0.003	1.341	-0.004	1	2
F2O	Difluorine monoxide	rFO	1.405		1.401	-0.004	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.384	-0.004	1	4
NH4+	ammonium cation	rHN	1.029	±0.000	1.025	-0.004	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.522	-0.003	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.477	-0.003	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.312	-0.003	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.532	-0.003	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.579	-0.003	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.087	-0.003	1	3
CH3NO3	Methyl nitrate	rNO	1.402		1.399	-0.003	1	4
CuH	Copper monohydride	rCuH	1.463		1.460	-0.003	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.095	-0.003	1	6
C5H5N	Pyridine	rC:C	1.400		1.397	-0.003	2	5
CH3NO3	Methyl nitrate	rCH	1.095		1.092	-0.003	5	8
CH3NH2	methyl amine	rNH	1.018	±0.001	1.015	-0.003	2	6
CH3NH2	methyl amine	rCN	1.471	±0.003	1.468	-0.003	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.501	-0.003	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.112	-0.003	3	10
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.088	-0.003	3	9
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.089	-0.003	2	7
CH2	Methylene	rCH	1.085		1.083	-0.002	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.355	-0.002	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.969	-0.002	1	3
C6H6	Fulvene	rC=C	1.349	±0.002	1.346	-0.002	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.112	-0.002	1	4
C4H4N2	1,3-Diazine	rCH	1.087		1.085	-0.002	1	7
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.409	-0.002	1	2
CH3OCHO	methyl formate	rCH	1.101		1.099	-0.002	3	8
CH2CO	Ketene	rCH	1.083		1.081	-0.002	1	4
CH3ONO	Methyl nitrite	rCO	1.437		1.435	-0.002	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.089	-0.002	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.088	-0.002	1	4
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.314	-0.002	1	3
LiNH2	lithium amide	rLiN	1.736	±0.003	1.735	-0.001	1	2
CH3CH(CH3)CH3	Isobutane	rCH	1.100		1.099	-0.001	3	6
CH3NC	methyl isocyanide	rCH	1.094		1.093	-0.001	1	4
HeH+	Helium hydride cation	rHHe	0.790		0.789	-0.001	1	2
CH3COCl	Acetyl Chloride	rC=O	1.187		1.186	-0.001	1	3
H2CSe	Selenoformaldehyde	rHC	1.090		1.089	-0.001	1	3
CH3OCHO	methyl formate	rCO	1.437		1.436	-0.001	1	2
CH3CCH	propyne	rCH	1.096		1.095	-0.001	1	5
C3H4N2	1H-Pyrazole	rCH	1.082		1.081	-0.001	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.095	-0.001	1	5
C3H4N2	1H-Pyrazole	rCH	1.083		1.082	-0.001	5	6
CH3SCH2CH3	Ethane, (methylthio)-	rCH	1.097		1.096	-0.001	5	6
N2O3	Dinitrogen trioxide	rN=O	1.202		1.201	-0.001	2	4
C2H	Ethynyl radical	rC#C	1.217		1.216	-0.001	1	2
CH3ONO	Methyl nitrite	rCH	1.090		1.089	-0.001	1	3
C6H12	Cyclohexane	rCH	1.101		1.101	-0.001	1	7
HBr+	hydrogen bromide cation	rHBr	1.448		1.448	0.000	1	2
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.090	0.000	1	4
CH2C(CH3)CH3	1-Propene, 2-methyl-	rCH	1.088		1.088	0.000	2	3
C3H3NO	Oxazole	rCO	1.370	±0.002	1.369	0.000	1	5
H2O	Water	rOH	0.958	±0.000	0.957	0.000	1	2
OH	Hydroxyl radical	rOH	0.970		0.969	0.000	1	2
C3H4N2	1H-Pyrazole	rCH	1.080		1.080	0.000	3	4
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCCl	1.790		1.790	0.000	1	3
C6H6	Fulvene	rC=C	1.355	±0.004	1.355	0.000	3	5
AlH	aluminum monohydride	rAlH	1.648		1.648	0.000	1	2
CH3NO	nitrosomethane	rCH	1.094		1.094	0.000	1	4
B2H6	Diborane	rBH	1.320		1.320	0.000	1	3
C5H8	1,3-Butadiene, 2-methyl-	rCC	1.512		1.512	0.000	2	5
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.102	0.000	1	6
C5H8	Cyclopentene	rCC	1.518		1.518	0.000	2	4
CH3CHS	Thioacetaldehyde	rCH	1.098		1.098	0.000	2	6
CH2O2	Dioxirane	rCH	1.090	±0.002	1.090	0.000	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.460	0.000	1	2
C2H5F	fluoroethane	rCH	1.095	±0.007	1.096	0.001	1	4
SiH2F2	difluorosilane	rSiH	1.462		1.462	0.001	1	4
CH3ONO	Methyl nitrite	rN=O	1.182		1.183	0.001	6	7
CH2CHCH2CH3	1-Butene	rCC	1.536		1.537	0.001	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.422	0.001	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.022	0.001	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.181	0.001	1	3
NO+	nitric oxide cation	rN=O	1.066		1.067	0.001	1	2
HOBr	Hypobromous acid	rOH	0.961		0.962	0.001	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.083	0.002	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.095	0.002	4	8
NF	nitrogen fluoride	rNF	1.317		1.319	0.002	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.096	0.002	4	10
NS+	nitrogen sulfide cation	rNS	1.440		1.442	0.002	1	2
CCl2O	Phosgene	rC=O	1.177		1.178	0.002	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.276	0.002	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.533	0.002	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.416	0.002	1	2
CH2CCHCH3	1,2-Butadiene	rC=C	1.314		1.316	0.002	1	2
H2	Hydrogen diatomic	rHH	0.741		0.743	0.002	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.087	0.002	1	2
HNCO	Isocyanic acid	rC=O	1.164		1.166	0.002	3	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.093	0.002	2	5
C3H8	Propane	rCH	1.096		1.098	0.002	1	4
HS	Mercapto radical	rSH	1.341		1.343	0.002	1	2
ClCN	chlorocyanogen	rC#N	1.161		1.163	0.002	2	3
C4H8O2	Ethyl acetate	rC=O	1.203		1.205	0.002	2	4
CH3CHS	Thioacetaldehyde	rCH	1.090		1.092	0.002	2	5
CH3COCl	Acetyl Chloride	rCC	1.506		1.508	0.002	1	2
CH2NN	diazomethane	rC=N	1.300		1.302	0.002	1	2
C4H6	Cyclobutene	rCH	1.094		1.096	0.002	3	7
HO2	Hydroperoxy radical	rOO	1.331		1.333	0.002	1	2
CH2CO	Ketene	rC=O	1.162		1.165	0.003	2	3
SiH	Silylidyne	rSiH	1.520		1.523	0.003	1	2
CH3NO3	Methyl nitrate	rCH	1.088		1.091	0.003	5	6
CH3COCl	Acetyl Chloride	rCCl	1.798		1.801	0.003	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.095	0.003	4	11
N3	azide radical	rNN	1.181		1.184	0.003	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.102	0.003	1	6
C3H6	Cyclopropane	rCH	1.083		1.086	0.003	1	4
PH	phosphorus monohydride	rPH	1.422		1.425	0.003	1	2
C2H2	Acetylene	rCH	1.063		1.066	0.003	1	3
C4H8	cyclobutane	rCH	1.093		1.096	0.003	1	5
CH3NO	nitrosomethane	rCH	1.092		1.095	0.003	1	5
CF	Fluoromethylidyne	rCF	1.276		1.279	0.003	1	2
HI	Hydrogen iodide	rHI	1.609	±0.000	1.612	0.003	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.332	0.003	1	2
CN	Cyano radical	rC#N	1.172		1.175	0.003	1	2
C2H5N	Aziridine	rCH	1.083		1.086	0.003	3	5
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.102	0.003	2	6
SiC	silicon monocarbide	rCSi	1.722		1.725	0.003	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.256	0.003	1	2
FO	Oxygen monofluoride	rFO	1.354		1.357	0.003	1	2
CH2NN	diazomethane	rCH	1.075		1.078	0.003	1	4
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.081	0.003	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.518	0.003	5	6
CH2CHF	Ethene, fluoro-	rCH	1.082		1.085	0.003	1	4
C10H8	Azulene	rC:C	1.398		1.401	0.003	1	3
CH3SCH2CH3	Ethane, (methylthio)-	rCH	1.092		1.095	0.003	1	3
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.501	0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.104	0.004	3	8
SiN	Silicon nitride	rSiN	1.575		1.579	0.004	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.330	0.004	1	2
C4H8	cyclobutane	rCH	1.091		1.095	0.004	1	6
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.176	0.004	1	2
BH3	boron trihydride	rBH	1.190		1.194	0.004	1	2
C4H6	Cyclobutene	rCH	1.083		1.087	0.004	1	5
C10H8	Azulene	rC:C	1.405	±0.001	1.408	0.004	2	9
C2H5N	Aziridine	rCH	1.084		1.088	0.004	3	6
CH2NN	diazomethane	rN=N	1.139		1.143	0.004	2	3
CH3OCHO	methyl formate	rCH	1.086		1.090	0.004	1	5
H2Se	Hydrogen selenide	rSeH	1.460		1.464	0.004	1	2
HS-	mercapto anion	rSH	1.343		1.347	0.004	1	2
BeH	beryllium monohydride	rBeH	1.343		1.346	0.004	1	2
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.430	0.004	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.512	0.004	1	2
C2H2O2	Ethanedial	rCC	1.526		1.530	0.004	1	2
C3H4	cyclopropene	rCH	1.088		1.092	0.004	1	6
F2	Fluorine diatomic	rFF	1.412		1.416	0.004	1	2
BCl	boron monochloride	rBCl	1.719	±0.000	1.724	0.004	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.355	0.004	1	4
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.196	0.004	2	4
C10H8	Azulene	rCH	1.084		1.088	0.004	4	14
CH3SCH2CH3	Ethane, (methylthio)-	rCH	1.090		1.094	0.004	9	11
C2H5F	fluoroethane	rCH	1.090	±0.007	1.094	0.004	2	7
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.101	0.005	1	5
C3H3NO	Oxazole	rCH	1.073	±0.001	1.078	0.005	5	8
C3H3NO	Oxazole	rCH	1.075	±0.001	1.080	0.005	2	6
C6H12	Cyclohexane	rCH	1.093		1.098	0.005	1	13
CFCl3	Trichloromonofluoromethane	rCCl	1.764	±0.001	1.768	0.005	1	3
C10H8	Azulene	rCH	1.080		1.084	0.005	9	17
BO	boron monoxide	rB=O	1.205		1.209	0.005	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.133	0.005	1	2
CH3I	methyl iodide	rCH	1.084	±0.003	1.089	0.005	1	3
C6H6	Fulvene	rCH	1.080	±0.005	1.085	0.005	5	11
C3H3NO	Oxazole	rCH	1.075	±0.001	1.080	0.005	4	7
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.558	0.005	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.159	0.005	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.528	0.005	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.182	0.005	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.496	0.005	1	2
CH3CH(CH3)CH3	Isobutane	rCH	1.092		1.097	0.005	3	9
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.120	0.005	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.097	0.005	3	6
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.097	0.005	1	3
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.334	0.005	1	3
C2H5F	fluoroethane	rCH	1.091	±0.007	1.096	0.005	2	6
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.600	0.005	1	2
CP	Carbon monophosphide	rC#P	1.562		1.567	0.005	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.569	0.005	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.350	0.005	2	3
CH3SCH2CH3	Ethane, (methylthio)-	rCH	1.089		1.094	0.005	9	10
CH3CCH	propyne	rCH	1.060		1.065	0.005	3	4
CH3CHS	Thioacetaldehyde	rCH	1.089		1.094	0.005	1	4
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.717	0.006	1	5
CH3CH2Cl	Ethyl chloride	rCH	1.086		1.092	0.006	2	7
C2H2+	acetylene cation	rCH	1.077	±0.005	1.082	0.006	1	3
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.413	0.006	2	3
C4H4N2	1,3-Diazine	rCH	1.082		1.088	0.006	2	8
BF	Boron monofluoride	rBF	1.267	±0.000	1.272	0.006	1	2
C6H6	Fulvene	rCH	1.078	±0.005	1.084	0.006	3	9
N2O3	Dinitrogen trioxide	rN=O	1.142		1.148	0.006	1	3
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.230	0.006	1	2
CH4	Methane	rCH	1.087	±0.001	1.093	0.006	1	2
OH-	hydroxide anion	rOH	0.964		0.970	0.006	1	2
C3H4	cyclopropene	rCH	1.072		1.078	0.006	2	4
NH	Imidogen	rNH	1.036		1.043	0.006	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.104	0.006	1	2
C2H3Cl	Ethene, chloro-	rCH	1.079		1.085	0.006	2	5
BN	boron nitride	rB=N	1.325		1.331	0.006	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.092	0.006	2	5
CH3CH2Cl	Ethyl chloride	rCH	1.090		1.097	0.007	1	3
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.654	0.007	1	2
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.558	0.007	3	6
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.093	0.007	1	5
BF3	Borane, trifluoro-	rBF	1.307		1.314	0.007	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.089	0.007	1	3
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.774	0.007	1	4
CH3OCHO	methyl formate	rCO	1.334		1.341	0.007	2	3
C2H2	Acetylene	rC#C	1.203		1.210	0.007	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.096	0.007	4	10
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.469	0.007	1	2
CH3SCH2CH3	Ethane, (methylthio)-	rCS	1.804		1.811	0.007	8	9
BH	Boron monohydride	rBH	1.232		1.240	0.007	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.804	0.007	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.084	0.007	2	5
CH3CH2CHO	Propanal	rCC	1.509		1.516	0.007	2	3
LiO	lithium oxide	rLiO	1.688		1.696	0.007	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.585	0.008	1	5
H2CS	Thioformaldehyde	rC=S	1.611		1.618	0.008	1	2
CH	Methylidyne	rCH	1.120		1.128	0.008	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.138	0.008	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.093	0.008	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.096	0.008	4	6
AsH3	Arsine	rAsH	1.511	±0.000	1.519	0.008	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.518	0.008	2	3
CH3CH2OH	Ethanol	rCH	1.088		1.096	0.008	1	5
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.615	0.008	1	2
C10H8	Azulene	rCH	1.083		1.091	0.008	5	15
C10H8	Azulene	rCH	1.081		1.090	0.008	1	11
C4H6	Cyclobutene	rCC	1.517		1.525	0.008	1	3
C4H4N2	Succinonitrile	rCC	1.465		1.473	0.008	1	3
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.940	0.008	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.273	0.009	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.087	0.009	3	8
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.762	0.009	1	2
C2H3	vinyl	rCH	1.085		1.094	0.009	2	4
CHClCCl2	Trichloroethylene	rCCl	1.712		1.721	0.009	2	6
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.093	0.009	1	2
CH3SCH2CH3	Ethane, (methylthio)-	rCH	1.087		1.096	0.009	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.902	0.009	1	2
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.452	0.009	1	2
C5H5N	Pyridine	rC:C	1.390		1.399	0.009	3	5
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.951	0.009	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.102	0.009	1	3
C4H4N2	1,3-Diazine	rCH	1.079		1.089	0.010	3	9
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.683	0.010	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.485	0.010	1	2
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.885	0.010	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.095	0.010	1	5
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.096	0.010	3	5
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.176	0.010	2	3
CH3CH2O	Ethoxy radical	rCH	1.086		1.097	0.011	1	4
CS	carbon monosulfide	rC#S	1.535		1.546	0.011	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.940	0.011	1	2
MgH	magnesium monohydride	rMgH	1.730		1.741	0.011	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.788	0.011	1	4
C3H6	Cyclopropane	rCC	1.501		1.512	0.011	1	2
C6H6	Fulvene	rCC	1.476	±0.008	1.487	0.011	5	6
C4H4N2	1,3-Diazine	rC:N	1.328		1.339	0.011	2	6
SiH3Cl	chlorosilane	rSiCl	2.051		2.062	0.011	1	2
GeH	germylidene	rGeH	1.588		1.599	0.011	1	2
CHClCCl2	Trichloroethylene	rCCl	1.720		1.732	0.012	2	5
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.522	0.012	1	2
BS	boron sulfide	rBS	1.609		1.621	0.012	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.946	0.012	1	2
NH2CONH2	Urea	rNH	0.998		1.010	0.012	4	8
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.837	0.012	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.937	0.012	1	4
C2H5F	fluoroethane	rCC	1.505	±0.007	1.517	0.012	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.045	0.012	1	4
C6H6	Fulvene	rCC	1.470	±0.004	1.482	0.012	1	3
C3H7N	Cyclopropylamine	rCH	1.080		1.092	0.012	1	2
SiHCl3	Trichlorosilane	rSiCl	2.020		2.033	0.013	1	3
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.775	0.013	1	3
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.705	0.013	1	2
BeS	beryllium sulfide	rBe=S	1.742		1.755	0.014	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.711	0.014	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.439	0.015	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.970	0.015	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.491	0.015	1	2
CH3SCH2CH3	Ethane, (methylthio)-	rCS	1.804		1.819	0.015	5	8
CCl2O	Phosgene	rCCl	1.737		1.751	0.015	2	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.870	0.015	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.101	0.015	2	8
C5H8	1,3-Butadiene, 2-methyl-	rCC	1.463		1.478	0.015	2	3
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.710	0.015	1	3
CHBr3	bromoform	rCBr	1.924	±0.005	1.939	0.015	1	3
BeF	Beryllium monofluoride	rBeF	1.361		1.376	0.015	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.509	0.016	2	3
C10H8	Azulene	rC:C	1.484		1.500	0.016	7	8
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.097	0.016	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.655	0.016	1	2
C10H8	naphthalene	rC:C	1.410		1.426	0.016	2	3
PO-	phosphorus monoxide anion	rOP	1.540		1.556	0.016	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.187	0.016	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.531	0.016	1	3
AlS	Aluminum sulfide	rAlS	2.029		2.046	0.017	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.275	0.017	1	2
C2	Carbon diatomic	rC=C	1.243		1.259	0.017	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.260	0.017	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.430	0.017	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.105	0.017	2	7
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.113	0.017	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.612	0.017	1	2
ClCN	chlorocyanogen	rCCl	1.629		1.646	0.017	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.694	0.017	1	2
C4H6	Methylenecyclopropane	rCC	1.457		1.475	0.018	2	5
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.515	0.018	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.313	0.018	1	2
CCl2	dichloromethylene	rCCl	1.711		1.730	0.018	1	2
C10H8	Azulene	rC:C	1.377		1.396	0.019	5	7
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.766	0.019	1	3
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.080	0.019	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.945	0.019	1	2
SiF4	Silicon tetrafluoride	rSiF	1.554		1.573	0.019	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.476	0.020	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.693	0.020	1	2
C2H	Ethynyl radical	rCH	1.047		1.067	0.020	1	3
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.434	0.020	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.950	0.020	2	3
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.086	0.020	1	4
CaF	Calcium monofluoride	rFCa	1.967	±0.001	1.987	0.020	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.087	0.020	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.730	0.021	1	3
N(CH3)3	Trimethylamine	rCH	1.088		1.109	0.021	2	5
MgH+	magnesium monohydride cation	rMgH	1.652		1.673	0.021	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.555	0.021	1	2
C3H5	Allyl radical	rCH	1.069		1.090	0.021	1	2
SiF	silicon monofluoride	rSiF	1.604		1.625	0.021	1	2
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.766	0.021	1	2
CH3I	methyl iodide	rCI	2.136	±0.002	2.157	0.022	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.673	0.022	1	2
SO	Sulfur monoxide	rS=O	1.481		1.503	0.022	1	2
C4H4N2	Pyridazine	rCH	1.064		1.086	0.022	1	5
PS	phosphorus sulfide	rP=S	1.900		1.922	0.022	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.612	0.022	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.603	0.024	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.810	0.024	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.455	0.024	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.036	0.024	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.620	0.024	1	3
SSO	Disulfur monoxide	rS=S	1.884		1.909	0.025	2	3
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.386	0.025	1	2
CCl	carbon monochloride	rCCl	1.649		1.674	0.025	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.680	0.025	1	2
S2	Sulfur diatomic	rS=S	1.889		1.915	0.025	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.672	0.026	1	2
GeO	Germanium monoxide	rOGe	1.625		1.650	0.026	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.225	0.026	1	2
Cu2	Copper diatomic	rCuCu	2.220		2.246	0.026	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.913	0.026	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.801	0.026	1	2
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.732	0.026	1	2
B2	Boron diatomic	rBB	1.590		1.617	0.027	1	2
PF	phosphorus monofluoride	rFP	1.593		1.619	0.027	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.527	0.027	1	2
PCl5	Phosphorus pentachloride	rPCl	2.020		2.047	0.027	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.003	0.027	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.573	0.028	1	4
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.031	0.028	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.726	0.028	1	3
As2	Arsenic diatomic	rAs#As	2.103		2.131	0.028	1	2
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.839	0.029	1	3
BeO	beryllium oxide	rBe=O	1.331		1.361	0.030	1	2
AlO	Aluminum monoxide	rAlO	1.618		1.648	0.030	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.332	0.030	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.187	0.030	1	2
MgF	Magnesium monofluoride	rMgF	1.750		1.780	0.030	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.570	0.031	1	5
C5H8O	Cyclopentanone	rCC	1.504		1.535	0.031	2	3
HOBr	Hypobromous acid	rBrO	1.834		1.865	0.031	2	3
ClFO3	Perchloryl fluoride	rCl=O	1.400		1.431	0.031	2	3
HClO4	perchloric acid	rOCl	1.641	±0.002	1.673	0.032	1	3
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.618	0.033	1	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.199	0.033	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.197	0.034	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.469	0.034	1	2
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.536	0.034	1	2
MgS	magnesium sulfide	rMgS	2.143		2.177	0.034	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.093	0.034	1	3
SF	Monosulfur monofluoride	rSF	1.599		1.634	0.034	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.691	0.035	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.632	0.036	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.772	0.036	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.090	0.037	1	2
PCl5	Phosphorus pentachloride	rPCl	2.124		2.162	0.038	1	5
PCl	phosphorus chloride	rPCl	2.018		2.056	0.038	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.753	0.039	1	3
C2Cl2	dichloroacetylene	rCCl	1.612	±0.030	1.651	0.039	1	3
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.445	0.041	1	4
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.754	0.041	1	4
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.393	0.041	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.933	0.041	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.324	0.043	1	2
BrF3	Bromine trifluoride	rFBr	1.721		1.766	0.045	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.059	0.046	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.182	0.046	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.098	0.046	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.806	0.047	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.779	0.048	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.677	0.048	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.660	0.049	1	2
CaCl	calcium monochloride	rClCa	2.437		2.487	0.050	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.717	0.051	1	2
NaLi	lithium sodium	rLiNa	2.889		2.940	0.051	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.041	0.053	1	2
SCl	sulfur monochloride	rSCl	1.975		2.029	0.053	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.800	0.055	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.649	0.055	1	2
MgO	magnesium oxide	rMgO	1.749		1.806	0.057	1	2
BrO	Bromine monoxide	rOBr	1.718		1.777	0.059	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.670	0.067	1	3
ClFO3	Perchloryl fluoride	rFCl	1.598		1.667	0.069	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.518	0.070	5	6
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.604	0.074	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.260	0.220	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.409	0.310	1	2

480 molecules.