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 CID/6-311G*

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.089	-0.441	5	13
Si2	Silicon diatomic	rSiSi	2.246		2.151	-0.095	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.382	-0.085	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.016	-0.062	1	2
PS	phosphorus sulfide	rP=S	1.900		1.838	-0.062	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.462	-0.054	4	5
HNO3	Nitric acid	rNO	1.406		1.358	-0.048	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.083	-0.043	3	7
CN	Cyano radical	rC#N	1.172		1.135	-0.037	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.292	-0.037	1	4
NH2F	monofluoroamine	rNF	1.433		1.397	-0.035	1	2
SiN	Silicon nitride	rSiN	1.575		1.541	-0.034	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.562	-0.034	2	5
ScH	Scandium monohydride	rScH	1.775	±0.000	1.743	-0.033	1	2
C2H2O2	Ethanedial	rCH	1.132		1.099	-0.033	1	3
C3H8O2	1,3-Propanediol	rOH	0.980		0.948	-0.032	6	8
C2H	Ethynyl radical	rC#C	1.217		1.185	-0.032	1	2
F2	Fluorine diatomic	rFF	1.412		1.380	-0.032	1	2
LiO	lithium oxide	rLiO	1.688		1.660	-0.028	1	2
FO	Oxygen monofluoride	rFO	1.354		1.327	-0.027	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.304	-0.027	1	2
C9H8	Indene	rCC	1.415	±0.170	1.389	-0.026	1	2
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.090	-0.025	2	6
CH3CH2CH2CH3	Butane	rCH	1.117		1.092	-0.025	1	5
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.091	-0.024	1	2
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.087	-0.024	3	4
LiOH	lithium hydroxide	rOH	0.969		0.945	-0.024	1	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.130	-0.024	1	2
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.327	-0.023	1	4
C4H8O2	Ethyl acetate	rCH	1.105		1.082	-0.023	1	7
HClO4	perchloric acid	rOH	0.980		0.958	-0.022	3	6
O2	Oxygen diatomic	rO=O	1.208		1.186	-0.022	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.095	-0.021	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.586	-0.021	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.139	-0.020	1	2
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.350	-0.020	1	2
HF+	hydrogen fluoride cation	rHF	1.014		0.995	-0.020	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.621	-0.020	1	3
HeH+	Helium hydride cation	rHHe	0.790		0.771	-0.019	1	2
CP	Carbon monophosphide	rC#P	1.562		1.543	-0.019	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.421	-0.019	1	2
C10H8	Azulene	rC:C	1.414		1.396	-0.018	7	9
C3H3NO	Oxazole	rCO	1.357	±0.003	1.339	-0.018	1	2
BN	boron nitride	rB=N	1.325		1.307	-0.018	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.397	-0.018	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.081	-0.018	1	6
CH2O2	Dioxirane	rCO	1.388	±0.004	1.370	-0.018	1	4
BeO	beryllium oxide	rBe=O	1.331		1.314	-0.017	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.957	-0.016	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.313	-0.016	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.087	-0.016	1	6
N3	azide radical	rNN	1.181		1.166	-0.016	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.509	-0.016	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.636	-0.015	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.531	-0.015	1	2
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.301	-0.015	1	3
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.465	-0.015	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.482	-0.015	1	2
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.429	-0.014	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.356	-0.014	1	5
NF	nitrogen fluoride	rNF	1.317		1.303	-0.014	1	2
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.697	-0.014	1	5
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.167	-0.013	1	3
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.307	-0.013	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.544		1.531	-0.013	3	4
C4H8O2	Ethyl acetate	rCO	1.345		1.332	-0.013	2	3
PN	Phosphorus mononitride	rP#N	1.491		1.479	-0.012	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.106	-0.012	1	3
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.485	-0.012	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.180	-0.012	2	4
NO+	nitric oxide cation	rN=O	1.066		1.054	-0.012	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.093	-0.012	2	8
C4H8O2	Ethyl acetate	rC=O	1.203		1.191	-0.012	2	4
PO2	Phosphorus dioxide	rP=O	1.467		1.455	-0.011	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.882	-0.011	1	2
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.149	-0.011	2	3
LiOH	lithium hydroxide	rLiO	1.582		1.571	-0.011	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.451	-0.011	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.465	-0.011	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.105	-0.010	3	10
CH2CO	Ketene	rC=O	1.162		1.152	-0.010	2	3
CH2NH	Methanimine	rCH	1.103		1.093	-0.010	1	3
CH3NH2	methyl amine	rCN	1.471	±0.003	1.461	-0.010	1	2
BO	boron monoxide	rB=O	1.205		1.194	-0.010	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.162	-0.010	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.008	-0.010	2	6
C10H8	Azulene	rC:C	1.405	±0.001	1.395	-0.010	2	9
C10H8	Azulene	rC:C	1.398		1.388	-0.010	1	3
HO2	Hydroperoxy radical	rOH	0.971		0.961	-0.010	1	3
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.544	-0.009	1	2
CF	Fluoromethylidyne	rCF	1.276		1.267	-0.009	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.744	-0.009	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.082	-0.009	3	9
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.667	-0.009	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.105	-0.009	1	4
B2H6	Diborane	rBH	1.200		1.191	-0.009	1	5
NH4+	ammonium cation	rHN	1.029	±0.000	1.020	-0.009	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.082	-0.009	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.083	-0.009	2	7
CS	carbon monosulfide	rC#S	1.535		1.526	-0.009	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.088	-0.008	1	5
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.406	-0.008	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.922	-0.008	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.517	-0.008	1	3
CH3NC	methyl isocyanide	rCH	1.094		1.087	-0.007	1	4
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.925	-0.007	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.502	-0.007	1	2
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.818	-0.007	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.095	-0.007	1	6
CH3CCH	propyne	rCH	1.096		1.089	-0.007	1	5
C4H8O2	Ethyl acetate	rCC	1.508		1.501	-0.007	1	2
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.083	-0.007	1	4
C2H2O2	Ethanedial	rCC	1.526		1.519	-0.007	1	2
CH3NO	nitrosomethane	rCH	1.094		1.087	-0.007	1	4
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.218	-0.007	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.083	-0.007	1	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.122	-0.007	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.529	-0.007	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.322	-0.007	1	3
H2CS	Thioformaldehyde	rC=S	1.611		1.604	-0.007	1	2
KF	Potassium Fluoride	rKF	2.171	±0.000	2.165	-0.007	1	2
SiC	silicon monocarbide	rCSi	1.722		1.715	-0.007	1	2
CH2O2	Dioxirane	rCH	1.090	±0.002	1.084	-0.006	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.633	-0.006	1	2
CH2CO	Ketene	rCH	1.083		1.076	-0.006	1	4
C4H8O2	Ethyl acetate	rCC	1.515		1.509	-0.006	5	6
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.345	-0.006	1	4
SO+	sulfur monoxide cation	rO=S	1.424		1.418	-0.006	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.087	-0.006	4	8
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.088	-0.006	4	10
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.401	-0.006	2	3
LiNH2	lithium amide	rLiN	1.736	±0.003	1.730	-0.006	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.092	-0.006	2	6
CN-	cyanide anion	rC#N	1.177	±0.004	1.171	-0.006	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.085	-0.005	1	4
H2CSe	Selenoformaldehyde	rHC	1.090		1.085	-0.005	1	3
GeO	Germanium monoxide	rOGe	1.625		1.619	-0.005	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.094	-0.005	1	6
C4H8O2	1,3-Dioxane	rCO	1.393		1.388	-0.005	1	2
C10H8	Azulene	rCH	1.084		1.079	-0.005	4	14
CH3CH2CH2CH3	Butane	rCC	1.531		1.526	-0.005	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.086	-0.005	2	5
HS+	sulfur monohydride cation	rSH	1.374		1.370	-0.005	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.772	-0.005	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.087	-0.005	4	11
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.937	-0.005	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.288	-0.004	1	2
H2O	Water	rOH	0.958	±0.000	0.953	-0.004	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.078	-0.004	2	5
BeS	beryllium sulfide	rBe=S	1.742		1.737	-0.004	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.913	-0.004	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.093	-0.004	1	2
C10H8	Azulene	rCH	1.080		1.075	-0.004	9	17
HOBr	Hypobromous acid	rOH	0.961		0.957	-0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.096	-0.004	3	8
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.081	-0.004	1	2
CH2	Methylene	rCH	1.085		1.081	-0.004	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.669	-0.004	1	2
C4H8	cyclobutane	rCH	1.093		1.089	-0.004	1	5
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.254	-0.004	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.263	-0.004	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.249	-0.004	1	2
C3H8	Propane	rCH	1.096		1.092	-0.004	1	4
CH3CHS	Thioacetaldehyde	rCH	1.090		1.086	-0.004	2	5
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.913	-0.004	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.689	-0.004	1	2
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.547	-0.004	3	6
CH3NO	nitrosomethane	rCH	1.092		1.089	-0.003	1	5
SSO	Disulfur monoxide	rS=O	1.456		1.453	-0.003	1	2
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.093	-0.003	1	5
BS	boron sulfide	rBS	1.609		1.606	-0.003	1	2
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.423	-0.003	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.520	-0.003	1	2
C4H8	cyclobutane	rCH	1.091		1.088	-0.003	1	6
C3H3NO	Oxazole	rCH	1.073	±0.001	1.070	-0.003	5	8
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.644	-0.003	1	2
BCl	boron monochloride	rBCl	1.719	±0.000	1.717	-0.003	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.262	-0.003	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.163	-0.003	2	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.072	-0.003	2	6
C3H3NO	Oxazole	rCH	1.075	±0.001	1.073	-0.003	4	7
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.508	-0.002	2	3
DO	Hydroxyl-d	rDO	0.970		0.967	-0.002	1	2
OH	Hydroxyl radical	rOH	0.970		0.967	-0.002	1	2
C3H6	Cyclopropane	rCH	1.083		1.081	-0.002	1	4
CH3CH2CHO	Propanal	rCC	1.509		1.507	-0.002	2	3
BF3	Borane, trifluoro-	rBF	1.307		1.305	-0.002	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.090	-0.002	3	6
C2H2	Acetylene	rC#C	1.203		1.201	-0.002	1	2
AlS	Aluminum sulfide	rAlS	2.029		2.027	-0.002	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.090	-0.002	1	3
CuH	Copper monohydride	rCuH	1.463		1.461	-0.002	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.080	-0.002	1	4
CrH	Chromium hydride	rHCr	1.655	±0.001	1.653	-0.002	1	2
C2H5I	Ethyl iodide	rHC	1.093		1.091	-0.002	2	6
SSO	Disulfur monoxide	rS=S	1.884		1.883	-0.002	2	3
C10H8	Azulene	rCH	1.083		1.081	-0.002	5	15
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.343	-0.001	2	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.712	-0.001	1	4
C10H8	Azulene	rCH	1.081		1.080	-0.001	1	11
SiH3F	monofluorosilane	rSiH	1.476		1.475	-0.001	1	3
P2H4	Diphosphine	rPH	1.417		1.416	-0.001	1	3
C3O2	Carbon suboxide	rC=O	1.146		1.145	-0.001	2	4
CH3I	methyl iodide	rCH	1.084	±0.003	1.083	-0.001	1	3
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.412	-0.001	1	2
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.062	-0.001	4	5
C3H4	cyclopropene	rCH	1.088		1.087	-0.001	1	6
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.085	-0.001	1	5
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.595	-0.001	1	3
SiH3Cl	chlorosilane	rSiH	1.475		1.475	0.000	1	3
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.695	0.000	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.089	0.000	4	10
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.021	0.000	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.089	0.000	1	4
CH3CHO	Acetaldehyde	rCH	1.086		1.086	0.000	2	5
C2H2	Acetylene	rCH	1.063		1.063	0.000	1	3
PO-	phosphorus monoxide anion	rOP	1.540		1.540	0.000	1	2
CCl2	dichloromethylene	rCCl	1.711		1.712	0.000	1	2
P2H4	Diphosphine	rPH	1.414		1.414	0.000	1	4
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.767	0.000	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.089	0.001	4	6
LiF	lithium fluoride	rLiF	1.564	±0.000	1.565	0.001	1	2
B2H6	Diborane	rBH	1.320		1.321	0.001	1	3
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.013	0.001	1	2
C10H8	Azulene	rC:C	1.484		1.485	0.001	7	8
CH3CCH	propyne	rCH	1.060		1.061	0.001	3	4
NH	Imidogen	rNH	1.036		1.038	0.002	1	2
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.812	0.002	1	3
SiH2F2	difluorosilane	rSiH	1.462		1.463	0.002	1	4
C3H4	cyclopropene	rCH	1.072		1.074	0.002	2	4
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.086	0.002	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.080	0.002	3	8
As2	Arsenic diatomic	rAs#As	2.103		2.105	0.002	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.079	0.002	1	3
CH3Br	methyl bromide	rCH	1.082	±0.001	1.084	0.002	1	3
CH2CHF	Ethene, fluoro-	rCH	1.077		1.079	0.002	2	5
NH2CONH2	Urea	rNH	0.998		1.000	0.002	4	8
MgOH	magnesium hydroxide	rOH	0.940		0.943	0.003	1	3
C3H6	Cyclopropane	rCC	1.501		1.504	0.003	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.089	0.003	3	5
CH4	Methane	rCH	1.087	±0.001	1.090	0.003	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.478	0.003	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.928	0.003	1	4
MgOH	magnesium hydroxide	rMgO	1.767		1.771	0.004	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.650	0.004	1	2
CHBr3	bromoform	rCBr	1.924	±0.005	1.928	0.004	1	3
CH3CH2O	Ethoxy radical	rCH	1.085		1.089	0.004	1	5
CH3NH2	methyl amine	rCH	1.093	±0.000	1.097	0.004	1	3
C2	Carbon diatomic	rC=C	1.243		1.247	0.004	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.319	0.004	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.702	0.004	1	3
SiH4	Silane	rSiH	1.480	±0.000	1.484	0.004	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.543	0.004	1	5
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.549	0.004	1	4
C10H8	naphthalene	rC:C	1.410		1.415	0.005	2	3
CH3CH2O	Ethoxy radical	rCH	1.086		1.091	0.005	1	4
D2	Deuterium diatomic	rDD	0.742		0.746	0.005	1	2
H2	Hydrogen diatomic	rHH	0.741		0.746	0.005	1	2
HD	Deuterium hydride	rDH	0.741		0.746	0.005	1	2
C2H3	vinyl	rCH	1.085		1.090	0.005	2	4
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.701	0.005	1	2
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.880	0.005	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.802	0.005	1	2
SO	Sulfur monoxide	rS=O	1.481		1.486	0.005	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.839	0.005	2	3
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.768	0.006	1	3
CH	Methylidyne	rCH	1.120		1.126	0.006	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.101	0.006	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.510	0.006	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.940	0.006	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.592	0.006	1	3
OH-	hydroxide anion	rOH	0.964		0.970	0.006	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.137	0.007	1	2
BH3	boron trihydride	rBH	1.190		1.197	0.007	1	2
C10H8	Azulene	rC:C	1.377		1.384	0.007	5	7
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.439	0.008	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.611	0.008	1	3
As4	Arsenic tetramer	rAsAs	2.435		2.443	0.008	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.097	0.009	2	7
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.469	0.009	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.502	0.009	2	3
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.715	0.009	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.756	0.009	1	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.864	0.010	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.719	0.010	1	3
BeF	Beryllium monofluoride	rBeF	1.361		1.371	0.010	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.043	0.010	1	4
CH3CH(NH2)COOH	Alanine	rCC	1.509		1.520	0.011	2	3
S2	Sulfur diatomic	rS=S	1.889		1.900	0.011	1	2
BrF3	Bromine trifluoride	rFBr	1.721		1.732	0.011	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.590	0.011	1	2
AlH	aluminum monohydride	rAlH	1.648		1.659	0.011	1	2
BH	Boron monohydride	rBH	1.232		1.243	0.011	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.062	0.011	1	2
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.286	0.011	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.286	0.011	1	2
HS	Mercapto radical	rSH	1.341		1.352	0.012	1	2
DS	Mercapto-d	rSD	1.341		1.352	0.012	1	2
PH	phosphorus monohydride	rPH	1.422		1.434	0.012	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.938	0.012	1	2
SiF	silicon monofluoride	rSiF	1.604		1.617	0.012	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.005	0.013	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.513	0.013	1	2
SiH	Silylidyne	rSiH	1.520		1.533	0.013	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.339	0.013	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.603	0.013	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.608	0.013	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.079	0.013	1	4
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.285	0.013	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.417	0.013	1	4
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.171	0.014	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.489	0.014	1	2
CH3I	methyl iodide	rCI	2.136	±0.002	2.150	0.014	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.463	0.014	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.076	0.015	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.671	0.015	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.186	0.015	1	2
PF	phosphorus monofluoride	rFP	1.593		1.608	0.015	1	2
BeH	beryllium monohydride	rBeH	1.343		1.358	0.016	1	2
CCl	carbon monochloride	rCCl	1.649		1.665	0.016	1	2
CaO	Calcium monoxide	rOCa	1.822		1.838	0.016	1	2
HS-	mercapto anion	rSH	1.343		1.359	0.016	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.551	0.016	1	2
C3H5	Allyl radical	rCH	1.069		1.085	0.016	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.182	0.016	1	2
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.761	0.017	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.791	0.017	1	2
C2H	Ethynyl radical	rCH	1.047		1.064	0.017	1	3
MgS	magnesium sulfide	rMgS	2.143		2.160	0.017	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.312	0.018	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.617	0.018	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.973	0.018	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.085	0.018	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.077	0.018	1	3
C5H8O	Cyclopentanone	rCC	1.504		1.522	0.018	2	3
C3O2	Carbon suboxide	rC=C	1.251		1.269	0.018	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.673	0.019	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.433	0.019	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.693	0.020	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.615	0.020	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.481	0.021	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.075	0.021	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.532	0.021	1	2
MgO	magnesium oxide	rMgO	1.749		1.772	0.023	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.759	0.023	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.222	0.023	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.619	0.023	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.738	0.024	1	3
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.384	0.024	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.915	0.024	1	2
MgF	Magnesium monofluoride	rMgF	1.750		1.774	0.024	1	2
B2	Boron diatomic	rBB	1.590		1.615	0.025	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.540	0.025	1	3
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.446	0.025	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.654	0.026	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.328	0.027	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.786	0.027	1	2
GeH	germylidene	rGeH	1.588		1.616	0.028	1	2
HI+	Hydrogen iodide cation	rHI	1.632	±0.000	1.660	0.028	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.192	0.028	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.420	0.028	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.309	0.028	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.042	0.029	1	2
HI	Hydrogen iodide	rHI	1.609	±0.000	1.640	0.031	1	2
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.500	0.031	1	2
MgH	magnesium monohydride	rMgH	1.730		1.761	0.031	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.167	0.031	1	2
PCl	phosphorus chloride	rPCl	2.018		2.050	0.032	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.276	0.034	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.820	0.034	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.921	0.035	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.702	0.036	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.025	0.037	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.769	0.038	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.391	0.038	1	2
IF	Iodine monofluoride	rFI	1.910		1.949	0.039	1	2
MgH+	magnesium monohydride cation	rMgH	1.652		1.693	0.041	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.363	0.042	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.788	0.042	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.653	0.043	1	2
SCl	sulfur monochloride	rSCl	1.975		2.018	0.043	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.046	0.043	1	2
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.710	0.043	1	2
BrO	Bromine monoxide	rOBr	1.718		1.764	0.046	1	2
I2	Iodine diatomic	rII	2.665		2.712	0.047	1	2
KBr	Potassium Bromide	rKBr	2.821	±0.000	2.869	0.048	1	2
AlO	Aluminum monoxide	rAlO	1.618		1.666	0.048	1	2
NaLi	lithium sodium	rLiNa	2.889		2.938	0.049	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.135	0.054	1	2
Cu2	Copper diatomic	rCuCu	2.220		2.277	0.057	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.652	0.058	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.112	0.061	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.509	0.061	5	6
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.596	0.066	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.261	0.221	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.396	0.297	1	2

396 molecules.