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 CISD/3-21G*

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.093	-0.437	5	13
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.625	-0.119	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	1.968	-0.083	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.848	-0.078	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.036	-0.042	1	2
CuO	Copper Monoxide	rCuO	1.724	±0.000	1.683	-0.041	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.541	-0.040	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.088	-0.038	3	7
C2H2O2	Ethanedial	rCH	1.132		1.095	-0.037	1	3
LiF	lithium fluoride	rLiF	1.564	±0.000	1.529	-0.035	1	2
CuH	Copper monohydride	rCuH	1.463		1.434	-0.029	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.520	-0.026	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.272	-0.023	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.095	-0.022	1	5
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.753	-0.021	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.692	-0.021	1	4
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.090	-0.021	3	4
C9H8	Indene	rCC	1.415	±0.170	1.395	-0.020	1	2
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.096	-0.019	2	6
C4H8O2	Ethyl acetate	rCH	1.105		1.086	-0.019	1	7
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.310	-0.019	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.757	-0.018	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.303	-0.017	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.082	-0.017	1	6
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.257	-0.015	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.100	-0.015	3	10
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.632	-0.014	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.422	-0.013	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.101	-0.013	1	4
HS+	sulfur monohydride cation	rSH	1.374		1.362	-0.012	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.091	-0.012	1	6
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.080	-0.011	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.469	-0.011	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.282	-0.010	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.883	-0.010	1	2
CH2O2	Dioxirane	rCH	1.090	±0.002	1.081	-0.009	1	2
CH2NH	Methanimine	rCH	1.103		1.094	-0.009	1	3
C10H8	Azulene	rC:C	1.414		1.405	-0.009	7	9
CH3CH2CHO	Propanal	rCH	1.105		1.096	-0.009	2	8
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.801	-0.009	1	3
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.816	-0.009	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.517	-0.008	1	3
KF	Potassium Fluoride	rKF	2.171	±0.000	2.163	-0.008	1	2
C2H2O2	Ethanedial	rCC	1.526		1.518	-0.008	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.084	-0.008	2	7
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.088	-0.008	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.728	-0.008	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.647	-0.008	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.924	-0.008	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.770	-0.007	1	4
C2H	Ethynyl radical	rC#C	1.217		1.209	-0.007	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.922	-0.007	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.783	-0.006	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.878	-0.006	2	3
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.085	-0.006	3	9
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.347	-0.006	1	2
C10H8	Azulene	rC:C	1.398		1.392	-0.006	1	3
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.085	-0.005	1	4
Si2	Silicon diatomic	rSiSi	2.246		2.241	-0.005	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.070	-0.005	2	6
B2H6	Diborane	rBH	1.200		1.195	-0.005	1	5
CH3NO	nitrosomethane	rCH	1.094		1.089	-0.005	1	4
C4H6S	Thiophene, 2,5-dihydro-	rCH	1.095		1.090	-0.005	2	6
C3H3NO	Oxazole	rCH	1.075	±0.001	1.071	-0.004	4	7
CH3CH2CHO	Propanal	rCH	1.096		1.092	-0.004	1	5
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.086	-0.004	1	3
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.098	-0.004	1	6
H2CSe	Selenoformaldehyde	rHC	1.090		1.086	-0.004	1	3
HClO4	perchloric acid	rOCl	1.641	±0.002	1.637	-0.004	1	3
C3H3NO	Oxazole	rCH	1.073	±0.001	1.069	-0.004	5	8
C3H4	cyclopropene	rCH	1.088		1.084	-0.004	1	6
C10H8	Azulene	rCH	1.080		1.076	-0.003	9	17
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.708	-0.003	1	5
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.088	-0.003	2	5
CH2CO	Ketene	rCH	1.083		1.079	-0.003	1	4
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.852	-0.003	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.079	-0.003	2	5
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.087	-0.003	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.097	-0.003	3	8
CH3NC	methyl isocyanide	rCH	1.094		1.091	-0.003	1	4
C10H8	Azulene	rCH	1.084		1.081	-0.003	4	14
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.939	-0.003	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.551	-0.002	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.097	-0.002	1	6
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.083	-0.002	1	2
C4H8	cyclobutane	rCH	1.093		1.091	-0.002	1	5
C4H8	cyclobutane	rCH	1.091		1.089	-0.002	1	6
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.092	-0.002	4	10
ScH	Scandium monohydride	rScH	1.775	±0.000	1.773	-0.002	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.096	-0.002	2	6
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.091	-0.002	4	8
LiO	lithium oxide	rLiO	1.688		1.687	-0.002	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.313	-0.002	1	2
C3H4	cyclopropene	rCH	1.072		1.071	-0.001	2	4
CH3CCH	propyne	rCH	1.096		1.095	-0.001	1	5
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.595	-0.001	1	3
CN	Cyano radical	rC#N	1.172		1.171	-0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.091	-0.001	4	11
CH2CHF	Ethene, fluoro-	rCH	1.082		1.081	-0.001	1	4
C3H6	Cyclopropane	rCH	1.083		1.082	-0.001	1	4
NS+	nitrogen sulfide cation	rNS	1.440		1.439	-0.001	1	2
CH3NO	nitrosomethane	rCH	1.092		1.091	-0.001	1	5
C3H8	Propane	rCH	1.096		1.095	-0.001	1	4
B2H6	Diborane	rBH	1.320		1.320	0.000	1	3
GeF	Germanium monofluoride	rFGe	1.745		1.745	0.000	1	2
CH2	Methylene	rCH	1.085		1.085	0.000	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.404	0.000	2	9
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.092	0.000	1	3
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.224	0.000	1	2
C3H8O2	1,3-Propanediol	rOH	0.980		0.980	0.000	6	8
CH3CHS	Thioacetaldehyde	rCH	1.090		1.090	0.000	2	5
SiH3Cl	chlorosilane	rSiCl	2.051		2.051	0.000	1	2
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.063	0.000	4	5
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.096	0.000	1	5
CH3CHS	Thioacetaldehyde	rCH	1.089		1.090	0.001	1	4
HCCl	Chloromethylene	rCH	1.119	±0.036	1.120	0.001	1	3
C2H2	Acetylene	rCH	1.063		1.065	0.001	1	3
C10H8	Azulene	rCH	1.081		1.083	0.002	1	11
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.094	0.002	3	6
C10H8	Azulene	rCH	1.083		1.084	0.002	5	15
As2	Arsenic diatomic	rAs#As	2.103		2.104	0.002	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.477	0.002	1	3
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.035	0.002	1	4
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.064	0.002	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.544		1.546	0.002	3	4
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.168	0.002	1	2
S2	Sulfur diatomic	rS=S	1.889		1.891	0.002	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.021	0.003	2	6
CH3CCH	propyne	rCH	1.060		1.063	0.003	3	4
C2H2+	acetylene cation	rCH	1.077	±0.005	1.080	0.003	1	3
H2CS	Thioformaldehyde	rC=S	1.611		1.614	0.003	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.133	0.003	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.089	0.003	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.092	0.003	4	10
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.070	0.003	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.479	0.003	1	3
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.091	0.003	4	6
SiH+	silicon monohydride cation	rSiH	1.504		1.508	0.004	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.088	0.004	1	2
CH3I	methyl iodide	rCH	1.084	±0.003	1.088	0.004	1	3
C4H8O2	Ethyl acetate	rCC	1.508		1.512	0.004	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.081	0.004	2	5
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.161	0.004	1	2
SiF	silicon monofluoride	rSiF	1.604		1.609	0.004	1	2
XeF4	Xenon tetrafluoride	rFXe	1.935	±0.000	1.939	0.004	1	2
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.165	0.005	2	3
CH3CHO	Acetaldehyde	rCH	1.086		1.091	0.005	2	5
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.091	0.005	3	5
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.083	0.005	3	8
SiC	silicon monocarbide	rCSi	1.722		1.727	0.005	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.059	0.005	1	2
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.448	0.005	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.472	0.005	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.485	0.005	1	2
LiOH	lithium hydroxide	rOH	0.969		0.975	0.005	1	3
CHONH2	formamide	rNH	1.001		1.007	0.006	3	6
CH3Br	methyl bromide	rCH	1.082	±0.001	1.088	0.006	1	3
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.596	0.006	1	2
XeF2	Xenon difluoride	rFXe	1.974	±0.000	1.981	0.006	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.065	0.006	1	3
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.654	0.007	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.497	0.007	1	2
HS	Mercapto radical	rSH	1.341		1.348	0.007	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.035	0.007	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.288	0.007	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.282	0.007	1	2
C2H3	vinyl	rCH	1.085		1.092	0.007	2	4
C2H2	Acetylene	rC#C	1.203		1.210	0.007	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.019	0.007	1	2
NH2CONH2	Urea	rNH	0.998		1.006	0.008	4	8
CH3CH2O	Ethoxy radical	rCH	1.086		1.094	0.008	1	4
CH3CH2O	Ethoxy radical	rCH	1.085		1.093	0.008	1	5
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.468	0.008	1	2
PH	phosphorus monohydride	rPH	1.422		1.430	0.008	1	2
H2	Hydrogen diatomic	rHH	0.741		0.749	0.008	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.261	0.008	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.470	0.008	1	4
CHONH2	formamide	rNH	1.001		1.009	0.008	3	5
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.739	0.008	1	2
CH4	Methane	rCH	1.087	±0.001	1.095	0.008	1	2
C10H8	Azulene	rC:C	1.377		1.386	0.009	5	7
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.594	0.009	1	3
CS	carbon monosulfide	rC#S	1.535		1.544	0.009	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.168	0.009	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.604	0.009	1	2
C2	Carbon diatomic	rC=C	1.243		1.252	0.009	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.338	0.009	1	4
CH3CH2O	Ethoxy radical	rCH	1.088		1.097	0.009	2	7
SiH	Silylidyne	rSiH	1.520		1.530	0.010	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.485	0.010	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.103	0.010	1	3
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.520	0.010	2	3
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.181	0.011	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.706	0.011	1	3
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.703	0.011	1	2
HS-	mercapto anion	rSH	1.343		1.354	0.011	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.165	0.011	1	2
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.717	0.011	1	2
HClO4	perchloric acid	rOH	0.980		0.991	0.011	3	6
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.473	0.011	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.521	0.012	2	3
BH3	boron trihydride	rBH	1.190		1.202	0.012	1	2
C10H8	naphthalene	rC:C	1.410		1.422	0.012	2	3
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.510	0.013	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.528	0.013	5	6
PF2	Phosphorus difluoride	rPF	1.579		1.592	0.013	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.434	0.013	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.766	0.013	1	2
AlI	Aluminum monoiodide	rAlI	2.537	±0.000	2.551	0.013	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.489	0.014	1	2
SiI4	silicon tetraiodide	rSiI	2.432	±0.005	2.446	0.014	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.181	0.015	2	3
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.130	0.015	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.028	0.015	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.376	0.015	1	2
PO2	Phosphorus dioxide	rP=O	1.467		1.481	0.015	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.429	0.015	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.907	0.015	1	2
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.890	0.015	1	2
CHBr3	bromoform	rCBr	1.924	±0.005	1.939	0.015	1	3
CN-	cyanide anion	rC#N	1.177	±0.004	1.193	0.016	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.113	0.016	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.267	0.016	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.752	0.016	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.219	0.016	2	4
CH3CH2CH2CH3	Butane	rCC	1.531		1.547	0.016	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.208	0.016	2	4
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.526	0.016	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.465	0.017	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.690	0.017	1	2
C2H	Ethynyl radical	rCH	1.047		1.064	0.017	1	3
NO+	nitric oxide cation	rN=O	1.066		1.083	0.018	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.554	0.018	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.541	0.018	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.973	0.018	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.084	0.018	1	4
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.549	0.019	1	2
C3H5	Allyl radical	rCH	1.069		1.088	0.019	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.434	0.019	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.432	0.019	1	2
N3	azide radical	rNN	1.181		1.202	0.021	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.555	0.021	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.452	0.021	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.481	0.021	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.477	0.021	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.157	0.021	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.193	0.021	1	2
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.371	0.021	1	4
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.947	0.022	1	4
OCSe	Carbonyl selenide	rC=Se	1.709		1.731	0.022	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.625	0.022	1	3
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.995	0.022	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.493	0.022	1	2
CH2CO	Ketene	rC=O	1.162		1.185	0.023	2	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.562	0.023	1	5
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.449	0.023	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.569	0.024	1	4
BN	boron nitride	rB=N	1.325		1.349	0.024	1	2
C10H8	Azulene	rC:C	1.484		1.508	0.024	7	8
SCl	sulfur monochloride	rSCl	1.975		2.000	0.025	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.701	0.025	1	2
BH	Boron monohydride	rBH	1.232		1.258	0.025	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.996	0.025	1	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.154	0.025	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.450	0.026	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.519	0.026	2	3
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.495	0.026	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.793	0.026	1	4
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.691	0.026	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.633	0.026	1	2
CH	Methylidyne	rCH	1.120		1.146	0.026	1	2
C3H6	Cyclopropane	rCC	1.501		1.527	0.026	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.509		1.536	0.027	2	3
PO	Phosphorus monoxide	rP=O	1.476		1.503	0.027	1	2
HOI	Hypoiodous acid	rOH	0.967	±0.008	0.994	0.027	1	3
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.397	0.027	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.354	0.027	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.539	0.028	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.373	0.028	2	3
C3H3NO	Oxazole	rCO	1.357	±0.003	1.386	0.029	1	2
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.580	0.029	3	6
GeO	Germanium monoxide	rOGe	1.625		1.654	0.029	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.555	0.030	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.686	0.030	1	2
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.347	0.031	1	3
SF	Monosulfur monofluoride	rSF	1.599		1.630	0.031	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.778	0.031	1	3
PS	phosphorus sulfide	rP=S	1.900		1.931	0.031	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.965	0.031	1	2
H2O	Water	rOH	0.958	±0.000	0.990	0.032	1	2
BrF3	Bromine trifluoride	rFBr	1.721		1.753	0.032	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.532	0.032	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.196	0.032	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.340	0.033	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.020	0.033	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.179	0.033	2	4
B2	Boron diatomic	rBB	1.590		1.623	0.033	1	2
BO	boron monoxide	rB=O	1.205		1.238	0.034	1	2
HOBr	Hypobromous acid	rOH	0.961		0.995	0.034	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.404	0.034	1	5
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.363	0.035	1	3
IF	Iodine monofluoride	rFI	1.910		1.945	0.035	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.439	0.035	1	4
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.726	0.037	1	2
BeO	beryllium oxide	rBe=O	1.331		1.368	0.037	1	2
BeH	beryllium monohydride	rBeH	1.343		1.380	0.037	1	2
GeH	germylidene	rGeH	1.588		1.625	0.037	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.453	0.038	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.797	0.038	1	2
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.800	0.038	1	3
C5H8O	Cyclopentanone	rCC	1.504		1.542	0.038	2	3
HOBr	Hypobromous acid	rBrO	1.834		1.873	0.039	2	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.391	0.040	1	4
PO-	phosphorus monoxide anion	rOP	1.540		1.580	0.040	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.555	0.040	1	3
AlN	Aluminum nitride	rN#Al	1.786		1.827	0.040	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.960	0.043	1	2
HI	Hydrogen iodide	rHI	1.609	±0.000	1.652	0.043	1	2
OH	Hydroxyl radical	rOH	0.970		1.012	0.043	1	2
HOI	Hypoiodous acid	rOI	1.994	±0.000	2.037	0.043	1	2
CI4	tetraiodomethane	rCI	2.157	±0.010	2.200	0.043	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.960	0.043	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.058	0.044	1	2
SO	Sulfur monoxide	rS=O	1.481		1.525	0.044	1	2
MgH	magnesium monohydride	rMgH	1.730		1.774	0.044	1	2
H2Te	Hydrogen Telluride	rHTe	1.651	±0.000	1.696	0.044	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.696	0.045	1	2
C4H8O2	1,3-Dioxane	rCO	1.393		1.438	0.045	1	2
CCl2	dichloromethylene	rCCl	1.711		1.757	0.046	1	2
SbH3	Stibine	rSbH	1.700	±0.000	1.746	0.046	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.686	0.047	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.227	0.047	1	3
BF	Boron monofluoride	rBF	1.267	±0.000	1.314	0.047	1	2
TeH	Telluryl radical	rHTe	1.656	±0.000	1.704	0.048	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.456	0.049	2	3
I2	Iodine diatomic	rII	2.665		2.716	0.050	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.045	0.053	1	2
F2	Fluorine diatomic	rFF	1.412		1.465	0.053	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.749	0.053	1	2
TeO	Tellurium monoxide	rO=Te	1.825		1.878	0.053	1	2
NH2F	monofluoroamine	rNF	1.433		1.487	0.054	1	2
HNO3	Nitric acid	rNO	1.406		1.461	0.055	1	2
CF	Fluoromethylidyne	rCF	1.276		1.331	0.055	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.684	0.056	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.377	0.056	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.753	0.056	1	3
MgH+	magnesium monohydride cation	rMgH	1.652		1.711	0.059	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.576	0.060	4	5
CH3I	methyl iodide	rCI	2.136	±0.002	2.197	0.061	1	2
FO	Oxygen monofluoride	rFO	1.354		1.415	0.061	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.329	0.065	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.457	0.065	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.738	0.065	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.955	0.068	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.089	0.069	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.459	0.072	1	4
C5H6	Propellane	rCC	1.596	±0.005	1.670	0.074	2	5
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.673	0.079	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.528	0.080	5	6
CFCl	chlorofluoromethylene	rCCl	1.714		1.796	0.082	1	3
KBr	Potassium Bromide	rKBr	2.821	±0.000	2.907	0.086	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.203	0.086	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.683	0.087	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.347	0.089	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.170	0.089	1	2
BrO	Bromine monoxide	rOBr	1.718		1.811	0.093	1	2
NaLi	lithium sodium	rLiNa	2.889		2.983	0.094	1	2
O2	Oxygen diatomic	rO=O	1.208		1.303	0.096	1	2
OH-	hydroxide anion	rOH	0.964		1.061	0.097	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.431	0.100	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.768	0.113	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.728	0.117	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.716	0.122	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.396	0.154	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.471	0.169	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.214	0.212	1	2
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.884	0.217	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.265	0.225	1	3
CaO	Calcium monoxide	rOCa	1.822		2.104	0.282	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.451	0.352	1	2
Cu2	Copper diatomic	rCuCu	2.220		2.726	0.507	1	2

381 molecules.