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 B1B95/3-21G

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.094	-0.436	5	13
C4H5N	Cyclopropanecarbonitrile	rCC	1.472		1.424	-0.048	6	8
C5H10	2-Pentene, (E)-	rCC	1.576		1.533	-0.043	11	15
LiOH	lithium hydroxide	rLiO	1.582		1.539	-0.043	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.089	-0.037	3	7
LiF	lithium fluoride	rLiF	1.564	±0.000	1.527	-0.037	1	2
C2H2O2	Ethanedial	rCH	1.132		1.100	-0.032	1	3
LiO	lithium oxide	rLiO	1.688		1.656	-0.032	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.266	-0.028	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.407	-0.028	1	2
C5H6	Bicyclo[2.1.0]pent-2-ene	rCC	1.560		1.533	-0.027	3	5
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.520	-0.026	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.248	-0.024	1	2
C5H9N	Pentanenitrile	rCC	1.478		1.454	-0.024	4	6
C7H16	heptane	rCH	1.121	±0.007	1.098	-0.023	1	8
C9H8	Indene	rCC	1.415	±0.170	1.393	-0.022	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.536		1.515	-0.021	1	5
CH3CH2CH2CH3	Butane	rCH	1.117		1.096	-0.021	1	5
C4H5NO	Isoxazole, 5-methyl-	rCC	1.505		1.484	-0.021	1	5
C4H5NO	3-Methylisoxazole	rCC	1.514		1.493	-0.021	1	8
C6H5OCH3	Anisole	rCO	1.399		1.380	-0.019	1	7
C6H8	(Z)-hexa-1,3,5-triene	rC=C	1.368		1.349	-0.019	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.087	-0.018	1	7
C5H10	2-Pentene, (Z)-	rCC	1.561		1.543	-0.018	1	5
C6H8	(Z)-hexa-1,3,5-triene	rCH	1.104		1.087	-0.017	1	7
C5H8	Ethenylcyclopropane	rCH	1.099		1.082	-0.017	1	6
C5H6	1-Buten-3-yne, 2-methyl-	rCC	1.445		1.428	-0.017	7	8
N(CH3)3	Trimethylamine	rCH	1.109		1.094	-0.015	2	8
C2H2O2	Ethanedial	rCC	1.526		1.511	-0.015	1	2
C4H5N	(E)-2-Butenenitrile	rCC	1.432		1.417	-0.015	8	10
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.064	-0.014	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.761	-0.014	1	2
C8H8	cubane	rCH	1.097		1.083	-0.014	1	9
C4H4N2	Succinonitrile	rCC	1.465		1.453	-0.012	1	3
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.158	-0.012	1	2
B2H6	Diborane	rBH	1.200		1.188	-0.012	1	5
C3H6O	Propylene oxide	rCC	1.513		1.501	-0.012	2	6
CH3CH2CHO	Propanal	rCH	1.103		1.092	-0.011	1	6
CH2CCHCH3	1,2-Butadiene	rC=C	1.314		1.303	-0.011	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.318	-0.011	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.104	-0.011	3	10
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.085	-0.010	1	2
CH3ONO	Methyl nitrite	rCH	1.102		1.092	-0.010	1	4
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.342	-0.010	1	2
C10H8	Azulene	rC:C	1.414		1.404	-0.010	7	9
CH3OCHO	methyl formate	rCH	1.101		1.092	-0.009	3	8
CH3CHO	Acetaldehyde	rCH	1.114		1.105	-0.009	1	4
C6H12	(E)-3-methylpent-2-ene	rCC	1.551		1.542	-0.009	9	12
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.158	-0.008	1	2
C2H	Ethynyl radical	rC#C	1.217		1.208	-0.008	1	2
C4H4N2	Succinonitrile	rCC	1.561		1.553	-0.008	1	2
C5H5N	Pyridine	rC:C	1.400		1.392	-0.008	2	5
C3H4N2	1H-Pyrazole	rCH	1.083		1.075	-0.008	5	6
CH2NH	Methanimine	rCH	1.103		1.095	-0.008	1	3
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.084	-0.008	2	7
CH3CH2CHO	Propanal	rCH	1.105		1.098	-0.007	2	8
CH3CH2OH	Ethanol	rCH	1.098		1.091	-0.007	1	6
C3H4N2	1H-Pyrazole	rCH	1.082		1.075	-0.007	1	2
CH2C(CH3)OCH3	1-Propene, 2-methoxy-	rCH	1.087		1.080	-0.007	11	12
C10H8	Azulene	rC:C	1.398		1.391	-0.007	1	3
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.084	-0.007	1	2
CH2NN	diazomethane	rC=N	1.300		1.294	-0.006	1	2
CH2O2	Dioxirane	rCH	1.090	±0.002	1.084	-0.006	1	2
C4H4N2	1,3-Diazine	rCH	1.087		1.081	-0.006	1	7
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.085	-0.006	3	9
C3H4N2	1H-Pyrazole	rCH	1.080		1.074	-0.006	3	4
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.219	-0.006	1	2
C4H5N	Cyclopropanecarbonitrile	rCC	1.513		1.507	-0.006	9	10
CH3NO3	Methyl nitrate	rCH	1.095		1.090	-0.005	5	8
CH3NO	nitrosomethane	rCH	1.094		1.089	-0.005	1	4
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.649	-0.005	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.503	-0.005	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.470	-0.005	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.091	-0.005	1	5
C5H5N	Bicyclo[1.1.0]butane-1-carbonitrile	rCC	1.514		1.509	-0.005	3	9
C6H5OH	phenol	rC:C	1.398		1.394	-0.004	1	2
B2H6	Diborane	rBH	1.320		1.316	-0.004	1	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.071	-0.004	2	6
CH3CH(CH3)CH3	Isobutane	rCH	1.100		1.096	-0.004	3	6
C3H3NO	Oxazole	rCH	1.075	±0.001	1.071	-0.004	4	7
H2CSe	Selenoformaldehyde	rHC	1.090		1.087	-0.004	1	3
SiI4	silicon tetraiodide	rSiI	2.432	±0.005	2.428	-0.004	1	2
C4H6	Cyclobutene	rCH	1.083		1.079	-0.004	1	5
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.550	-0.003	1	2
C3H3NO	Oxazole	rCH	1.073	±0.001	1.070	-0.003	5	8
CH2	Methylene	rCH	1.085		1.082	-0.003	1	2
CH3NHCH3	Dimethylamine	rCH	1.098		1.095	-0.003	3	7
CH2C(CH3)CH3	1-Propene, 2-methyl-	rCH	1.088		1.085	-0.003	2	3
SiH3Cl	chlorosilane	rSiCl	2.051		2.047	-0.003	1	2
C6H12	Cyclohexane	rCH	1.101		1.098	-0.003	1	7
C5H8	1,3-Butadiene, 2-methyl-	rCC	1.512		1.509	-0.003	2	5
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.154	-0.003	1	2
CH2CO	Ketene	rCH	1.083		1.080	-0.003	1	4
C6H10	1-Butyne, 3,3-dimethyl-	rC#C	1.209	±0.001	1.206	-0.003	1	6
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.926	-0.003	1	2
CH3ONO	Methyl nitrite	rCH	1.090		1.087	-0.003	1	3
C3H4	cyclopropene	rCH	1.072		1.069	-0.003	2	4
C3H4	cyclopropene	rCH	1.088		1.085	-0.003	1	6
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.290	-0.002	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.852	-0.002	1	2
C4H4N2	1,3-Diazine	rC:N	1.350		1.348	-0.002	3	5
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.751	-0.002	1	2
C2H2	Acetylene	rCH	1.063		1.061	-0.002	1	3
C4H6	Cyclobutene	rCH	1.094		1.092	-0.002	3	7
CH3NC	methyl isocyanide	rCH	1.094		1.092	-0.002	1	4
C3H6	Cyclopropane	rCH	1.083		1.081	-0.002	1	4
CH3NH2	methyl amine	rCN	1.471	±0.003	1.469	-0.002	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.507	-0.002	2	3
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.092	-0.002	4	10
C10H8	Azulene	rCH	1.080		1.078	-0.002	9	17
C2H5N	Aziridine	rCH	1.083		1.081	-0.002	3	5
C8H8	cyclooctatetraene	rC=C	1.337	±0.001	1.335	-0.002	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.091	-0.002	4	8
CH3CCH	propyne	rCH	1.096		1.095	-0.001	1	5
C2H2	Acetylene	rC#C	1.203		1.201	-0.001	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.101	-0.001	1	6
C3H8	Propane	rCH	1.096		1.095	-0.001	1	4
PF5	Phosphorus pentafluoride	rFP	1.577		1.576	-0.001	1	5
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.090	-0.001	2	5
C4H4N2	1,3-Diazine	rCH	1.082		1.081	-0.001	2	8
C10H8	Azulene	rC:C	1.405	±0.001	1.403	-0.001	2	9
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.091	-0.001	4	11
C5H10	Cyclopropane, 1,1-dimethyl-	rCC	1.514		1.513	-0.001	1	4
C4H8	cyclobutane	rCH	1.093		1.092	-0.001	1	5
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.524	-0.001	1	3
CH2CHF	Ethene, fluoro-	rCH	1.082		1.081	-0.001	1	4
C4H8	cyclobutane	rCH	1.091		1.090	-0.001	1	6
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.479	-0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.099	-0.001	3	8
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.099	0.000	1	6
C2H5F	fluoroethane	rCH	1.095	±0.007	1.095	0.000	1	4
C5H8	Cyclopentene	rCC	1.518		1.518	0.000	2	4
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.099	0.000	2	6
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.252	0.000	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.510	0.000	2	3
CH3CHS	Thioacetaldehyde	rCH	1.090		1.090	0.000	2	5
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.085	0.000	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.884	0.000	2	3
C6H5OH	phenol	rCH	1.082		1.082	0.000	4	11
GeF	Germanium monofluoride	rFGe	1.745		1.745	0.000	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.673	0.000	1	2
CH3NO	nitrosomethane	rCH	1.092		1.092	0.000	1	5
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.497	0.000	1	2
C3H4O	Cyclopropanone	rCC	1.575		1.575	0.000	3	4
CH3NH2	methyl amine	rNH	1.018	±0.001	1.018	0.000	2	6
C10H8	Azulene	rCH	1.084		1.084	0.000	4	14
C4H10O	Ethoxy ethane	rCH	1.100		1.100	0.000	2	6
C2H5N	Aziridine	rCH	1.084		1.084	0.000	3	6
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.695	0.000	1	3
CH3CHS	Thioacetaldehyde	rCH	1.098		1.098	0.000	2	6
C6H8	1,4-Cyclohexadiene	rCH	1.100		1.100	0.000	1	11
CH3OCHO	methyl formate	rCH	1.086		1.087	0.001	1	5
CH3CHS	Thioacetaldehyde	rCH	1.089		1.090	0.001	1	4
C6H5OH	phenol	rCH	1.084		1.085	0.001	2	9
C3H4O	Methylketene	rCH	1.083		1.084	0.001	2	5
C4H10O	Ethoxy ethane	rCH	1.092		1.093	0.001	4	10
C8H8	cyclooctatetraene	rCC	1.470	±0.001	1.471	0.001	1	5
CH3CCH	propyne	rCH	1.060		1.061	0.001	3	4
CH3NO3	Methyl nitrate	rCH	1.088		1.089	0.001	5	6
C2H2+	acetylene cation	rCH	1.077	±0.005	1.078	0.001	1	3
C6H8	(Z)-hexa-1,3,5-triene	rC=C	1.337		1.338	0.001	3	5
C4H8O2	Ethyl acetate	rCC	1.515		1.516	0.001	5	6
C5H5N	Pyridine	rC:C	1.390		1.392	0.002	3	5
C2H5F	fluoroethane	rCH	1.091	±0.007	1.093	0.002	2	6
C7H16	heptane	rCC	1.534		1.536	0.002	1	2
C4H10O	Propane, 2-methoxy-	rCH	1.095		1.097	0.002	1	2
AlI	Aluminum monoiodide	rAlI	2.537	±0.000	2.539	0.002	1	2
C4H10O	Ethoxy ethane	rCH	1.090		1.092	0.002	4	12
C2H5F	fluoroethane	rCH	1.090	±0.007	1.092	0.002	2	7
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.098	0.002	1	5
HCl+	hydrogen chloride cation	rHCl	1.315		1.317	0.002	1	2
CH2NN	diazomethane	rCH	1.075		1.077	0.002	1	4
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.649	0.002	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.094	0.002	3	6
C6H12	Cyclohexane	rCH	1.093		1.096	0.002	1	13
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.094	0.002	1	3
C2H5I	Ethyl iodide	rHC	1.093		1.095	0.002	2	6
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.429	0.003	1	2
C5H10	2-Pentene, (Z)-	rCH	1.092		1.095	0.003	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.533	0.003	1	2
CH3CH(CH3)CH3	Isobutane	rCH	1.092		1.095	0.003	3	9
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.092	0.003	4	10
CH3I	methyl iodide	rCH	1.084	±0.003	1.087	0.003	1	3
C5H10	Cyclopropane, 1,1-dimethyl-	rCH	1.080		1.083	0.003	2	6
CH2CHF	Ethene, fluoro-	rCH	1.077		1.080	0.003	2	5
CH3CH2CHO	Propanal	rCC	1.523		1.526	0.003	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.089	0.003	2	5
SiH4	Silane	rSiH	1.480	±0.000	1.483	0.003	1	2
CH4	Methane	rCH	1.087	±0.001	1.090	0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.092	0.004	4	6
PN	Phosphorus mononitride	rP#N	1.491		1.494	0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.090	0.004	1	5
CH3CH2CH2CH3	Butane	rCC	1.531		1.535	0.004	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.092	0.004	1	5
C4H4N2	1,3-Diazine	rCH	1.079		1.083	0.004	3	9
SiH3Cl	chlorosilane	rSiH	1.475		1.479	0.004	1	3
C5H5N	Bicyclo[1.1.0]butane-1-carbonitrile	rCC	1.518		1.522	0.004	3	7
D2	Deuterium diatomic	rDD	0.742		0.745	0.004	1	2
H2	Hydrogen diatomic	rHH	0.741		0.745	0.004	1	2
HD	Deuterium hydride	rDH	0.741		0.745	0.004	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.065	0.004	1	2
C10H8	Azulene	rCH	1.083		1.087	0.004	5	15
CH3Br	methyl bromide	rCH	1.082	±0.001	1.086	0.004	1	3
LiOH	lithium hydroxide	rOH	0.969		0.973	0.004	1	3
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.165	0.004	2	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.479	0.004	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.089	0.004	2	4
C10H8	naphthalene	rC:C	1.410		1.414	0.004	2	3
C10H8	Azulene	rCH	1.081		1.086	0.004	1	11
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.083	0.005	3	8
C4H10O	Ethoxy ethane	rCC	1.517		1.522	0.005	2	4
BH3	boron trihydride	rBH	1.190		1.195	0.005	1	2
C5H6	Bicyclo[2.1.0]pent-2-ene	rCC	1.530		1.535	0.005	1	3
C6H10	1-Butyne, 3,3-dimethyl-	rCH	1.056	±0.001	1.061	0.005	6	7
SiH3F	monofluorosilane	rSiH	1.476		1.481	0.005	1	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.034	0.005	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.541	0.005	1	2
XeF2	Xenon difluoride	rFXe	1.974	±0.000	1.980	0.005	1	2
C5H8	1,3-Butadiene, 2-methyl-	rCC	1.463		1.468	0.005	2	3
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.736	0.006	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.544		1.550	0.006	3	4
PH	phosphorus monohydride	rPH	1.422		1.428	0.006	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.090	0.006	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.073	0.006	1	2
CN	Cyano radical	rC#N	1.172		1.178	0.006	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.092	0.007	1	5
CH3CH2O	Ethoxy radical	rCH	1.086		1.093	0.007	1	4
C10H8	Azulene	rC:C	1.377		1.384	0.007	5	7
C6H5OH	phenol	rCH	1.076		1.083	0.007	3	10
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.467	0.007	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.282	0.007	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.602	0.007	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.798	0.008	1	2
CH3NHCH3	Dimethylamine	rCH	1.098		1.106	0.008	3	5
C2H3	vinyl	rCH	1.085		1.093	0.008	2	4
CHONH2	formamide	rNH	1.001		1.009	0.008	3	6
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.598	0.008	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.543	0.008	1	2
C3H8O2	1,3-Propanediol	rOH	0.980		0.988	0.008	6	8
CH3NHCH3	Dimethylamine	rCH	1.084		1.093	0.009	3	9
C8H8	cyclooctatetraene	rCH	1.079	±0.001	1.088	0.009	1	9
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.338	0.009	1	4
C4H6O	Cyclobutanone	rCC	1.556		1.565	0.009	3	5
C5H8	Cyclobutane, methylene-	rCC	1.524		1.533	0.009	1	3
C3H4O	Methylketene	rCH	1.083		1.092	0.009	3	6
SiH	Silylidyne	rSiH	1.520		1.530	0.010	1	2
NH2CONH2	Urea	rNH	0.998		1.008	0.010	4	8
HBr+	hydrogen bromide cation	rHBr	1.448		1.459	0.010	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.103	0.010	1	3
CHONH2	formamide	rNH	1.001		1.011	0.010	3	5
N2	Nitrogen diatomic	rN#N	1.098		1.108	0.011	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.504	0.011	2	3
C3H7N	Cyclopropylamine	rCH	1.080		1.091	0.011	1	2
C5H8O	2H-Pyran, 3,4-dihydro-	rCC	1.516		1.528	0.012	10	13
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.071	0.012	1	3
PF2	Phosphorus difluoride	rPF	1.579		1.591	0.012	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.474	0.012	1	4
CH3CH2OH	Ethanol	rCH	1.086		1.098	0.012	2	8
CN-	cyanide anion	rC#N	1.177	±0.004	1.190	0.013	1	2
XeF4	Xenon tetrafluoride	rFXe	1.935	±0.000	1.948	0.013	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.518	0.013	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.172	0.014	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.102	0.014	2	7
C5H10	2-Pentene, (Z)-	rCC	1.490		1.504	0.014	8	14
C5H8	Bicyclo[2.1.0]pentane	rCC	1.528		1.542	0.014	1	3
C2	Carbon diatomic	rC=C	1.243		1.257	0.014	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.341	0.014	1	2
C3H6	Cyclopropane	rCC	1.501		1.515	0.014	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.180	0.014	2	3
C5H8	Bicyclo[2.1.0]pentane	rCC	1.565		1.580	0.015	3	4
C3O2	Carbon suboxide	rC=C	1.251		1.266	0.015	1	2
NO+	nitric oxide cation	rN=O	1.066		1.081	0.015	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.509		1.524	0.015	2	3
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.525	0.015	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.477	0.015	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.908	0.016	1	2
C2H	Ethynyl radical	rCH	1.047		1.063	0.016	1	3
C10H8	Azulene	rC:C	1.484		1.500	0.016	7	8
CH2NN	diazomethane	rN=N	1.139		1.156	0.017	2	3
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.693	0.017	1	2
C4H4N2	1,3-Diazine	rC:N	1.328		1.345	0.017	2	6
C6H5OH	phenol	rCO	1.364		1.381	0.017	1	7
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.132	0.017	1	2
C6H5OCH3	Anisole	rCO	1.433		1.450	0.017	7	8
C4H6	Cyclobutene	rCC	1.517		1.534	0.017	1	3
C3H5	Allyl radical	rCH	1.069		1.086	0.017	1	2
C4H4N2	Pyridazine	rCH	1.064		1.081	0.017	1	5
C4H6	Methylenecyclopropane	rCC	1.457		1.475	0.018	2	5
C4H8O2	Ethyl acetate	rC=O	1.203		1.221	0.018	2	4
C5H6	Propellane	rCC	1.525	±0.002	1.543	0.018	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.785	0.018	1	4
N3	azide radical	rNN	1.181		1.200	0.019	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.363	0.019	2	3
BeF	Beryllium monofluoride	rBeF	1.361		1.380	0.019	1	2
N(CH3)3	Trimethylamine	rCH	1.088		1.107	0.019	2	5
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.011	0.019	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.085	0.019	1	4
CH2CO	Ketene	rC=O	1.162		1.181	0.019	2	3
BeH	beryllium monohydride	rBeH	1.343		1.362	0.020	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.554	0.020	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.487	0.020	1	2
C2H5F	fluoroethane	rCF	1.398	±0.007	1.419	0.021	1	3
SO+	sulfur monoxide cation	rO=S	1.424		1.445	0.021	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.213	0.021	2	4
AsH3	Arsine	rAsH	1.511	±0.000	1.533	0.022	1	2
CI4	tetraiodomethane	rCI	2.157	±0.010	2.179	0.022	1	2
C4H6O	Cyclobutanone	rCC	1.527		1.549	0.022	2	3
BH	Boron monohydride	rBH	1.232		1.255	0.022	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.732	0.023	1	3
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.574	0.023	3	6
CO	Carbon monoxide	rC#O	1.128	±0.000	1.151	0.023	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.011	0.023	1	2
GeO	Germanium monoxide	rOGe	1.625		1.648	0.024	1	2
HOI	Hypoiodous acid	rOI	1.994	±0.000	2.018	0.024	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.382	0.024	1	2
CH	Methylidyne	rCH	1.120		1.145	0.025	1	2
C5H10	2-Pentene, (E)-	rCC	1.484		1.509	0.025	4	11
BN	boron nitride	rB=N	1.325		1.351	0.026	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.999	0.026	1	2
N2O3	Dinitrogen trioxide	rN=O	1.217		1.243	0.026	2	5
C3H3NO	Oxazole	rCO	1.370	±0.002	1.396	0.026	1	5
SSO	Disulfur monoxide	rS=O	1.456		1.482	0.026	1	2
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.343	0.027	1	3
BeO	beryllium oxide	rBe=O	1.331		1.358	0.027	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.373	0.028	2	3
HNCO	Isocyanic acid	rC=O	1.164		1.192	0.028	3	4
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.443	0.028	1	2
GeH	germylidene	rGeH	1.588		1.617	0.029	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.489	0.029	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.336	0.029	1	2
HO2	Hydroperoxy radical	rOH	0.971		1.000	0.029	1	3
HOI	Hypoiodous acid	rOH	0.967	±0.008	0.996	0.029	1	3
C5H8O	Cyclopentanone	rCC	1.504		1.533	0.029	2	3
C5H12O	Butane, 1-methoxy-	rCO	1.415		1.445	0.030	3	4
H2Te	Hydrogen Telluride	rHTe	1.651	±0.000	1.682	0.031	1	2
BO	boron monoxide	rB=O	1.205		1.235	0.031	1	2
CH3OCHO	methyl formate	rCO	1.334		1.365	0.031	2	3
C5H10	2-Pentene, (Z)-	rCH	1.058		1.089	0.031	12	13
F2	Fluorine diatomic	rFF	1.412		1.443	0.031	1	2
H2O	Water	rOH	0.958	±0.000	0.989	0.031	1	2
TeH	Telluryl radical	rHTe	1.656	±0.000	1.687	0.032	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.546	0.032	1	3
SbH3	Stibine	rSbH	1.700	±0.000	1.732	0.032	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.360	0.032	1	3
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.196	0.032	1	2
CH3ONO	Methyl nitrite	rCO	1.437		1.469	0.032	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.443	0.032	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.975	0.033	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.187	0.033	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.384	0.033	1	4
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.448	0.034	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.426	0.034	1	2
CH3OCHO	methyl formate	rCO	1.437		1.472	0.035	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.181	0.035	2	4
CH2C(CH3)OCH3	1-Propene, 2-methoxy-	rCO	1.416		1.452	0.036	1	5
N2O3	Dinitrogen trioxide	rN=O	1.142		1.179	0.037	1	3
NH	Imidogen	rNH	1.036		1.074	0.037	1	2
MgH	magnesium monohydride	rMgH	1.730		1.768	0.038	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.649	0.038	1	2
C4H10O	Propane, 2-methoxy-	rCO	1.422		1.461	0.039	5	14
C4H10O	Ethoxy ethane	rCO	1.411		1.451	0.040	1	2
C4H8O2	1,3-Dioxane	rCO	1.393		1.434	0.041	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.636	0.041	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.449	0.042	2	3
BF	Boron monofluoride	rBF	1.267	±0.000	1.309	0.042	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.222	0.042	1	3
CH2C(CH3)OCH3	1-Propene, 2-methoxy-	rCO	1.353		1.396	0.043	5	10
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.740	0.043	1	3
C5H8	Bicyclo[2.1.0]pentane	rCC	1.507		1.550	0.043	1	2
CH3ONO	Methyl nitrite	rN=O	1.182		1.225	0.043	6	7
SO	Sulfur monoxide	rS=O	1.481		1.524	0.043	1	2
OH	Hydroxyl radical	rOH	0.970		1.013	0.043	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.969	0.044	1	4
B2	Boron diatomic	rBB	1.590		1.634	0.044	1	2
HI	Hydrogen iodide	rHI	1.609	±0.000	1.653	0.044	1	2
NH2F	monofluoroamine	rNF	1.433		1.478	0.045	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.561	0.045	4	5
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.963	0.045	1	2
N2O3	Dinitrogen trioxide	rN=O	1.202		1.248	0.046	2	4
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.963	0.046	1	2
CH3I	methyl iodide	rCI	2.136	±0.002	2.185	0.049	1	2
CF	Fluoromethylidyne	rCF	1.276		1.325	0.049	1	2
TeO	Tellurium monoxide	rO=Te	1.825		1.875	0.050	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.984	0.050	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.072	0.052	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.659	0.052	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.067	0.053	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.651	0.055	2	5
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.653	0.057	1	2
BrO	Bromine monoxide	rOBr	1.718		1.776	0.058	1	2
F2O	Difluorine monoxide	rFO	1.405		1.465	0.060	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.701	0.062	1	2
HNO3	Nitric acid	rNO	1.406		1.468	0.062	1	2
NaLi	lithium sodium	rLiNa	2.889		2.952	0.063	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.453	0.065	1	4
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.824	0.065	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.396	0.066	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.739	0.066	1	2
FO	Oxygen monofluoride	rFO	1.354		1.421	0.067	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.516	0.068	5	6
IF	Iodine monofluoride	rFI	1.910		1.979	0.069	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.187	0.071	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.717	0.071	1	2
NF	nitrogen fluoride	rNF	1.317		1.390	0.073	1	2
CH3ONO	Methyl nitrite	rNO	1.398		1.471	0.073	2	6
CH3NO3	Methyl nitrate	rNO	1.402		1.478	0.076	1	4
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.338	0.080	1	2
IO	Iodine monoxide	rIO	1.868	±0.004	1.948	0.080	1	2
O2	Oxygen diatomic	rO=O	1.208		1.289	0.081	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.695	0.084	1	2
OH-	hydroxide anion	rOH	0.964		1.051	0.087	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.691	0.091	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.686	0.092	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.870	0.093	1	4
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.736	0.108	1	2
PS	phosphorus sulfide	rP=S	1.900		2.016	0.116	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.153	0.120	1	4
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.667	0.122	1	4
CaC	Calcium monocarbide	rC#Ca	2.302		2.447	0.146	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.229	0.148	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.585	0.154	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.450	0.169	1	2
S2	Sulfur diatomic	rS=S	1.889		2.059	0.170	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.495	0.174	1	2
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.645	0.176	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.327	0.191	1	2
CaO	Calcium monoxide	rOCa	1.822		2.039	0.217	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.443	0.344	1	2

428 molecules.