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 B3PW91/6-311G**

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.095	-0.435	5	13
ScH	Scandium monohydride	rScH	1.775	±0.000	1.731	-0.045	1	2
KF	Potassium Fluoride	rKF	2.171	±0.000	2.130	-0.041	1	2
C6H5OCH3	Anisole	rCO	1.399		1.359	-0.040	1	7
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.089	-0.037	3	7
CH2O2	Dioxirane	rOO	1.516	±0.003	1.484	-0.032	4	5
C5H6	Propellane	rCC	1.596	±0.005	1.568	-0.028	2	5
CuH	Copper monohydride	rCuH	1.463		1.435	-0.027	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.240	-0.024	1	2
C7H16	heptane	rCH	1.121	±0.007	1.098	-0.023	1	8
C2H2O2	Ethanedial	rCH	1.132		1.110	-0.022	1	3
N2O3	Dinitrogen trioxide	rN=O	1.217		1.195	-0.022	2	5
C9H8	Indene	rCC	1.415	±0.170	1.394	-0.021	1	2
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.095	-0.020	2	6
C6H5OCH3	Anisole	rCO	1.433		1.413	-0.020	7	8
C3H8O2	1,3-Propanediol	rOH	0.980		0.960	-0.020	6	8
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.309	-0.020	1	4
CH3CH2CH2CH3	Butane	rCH	1.117		1.098	-0.019	1	5
LiOH	lithium hydroxide	rOH	0.969		0.950	-0.019	1	3
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.093	-0.018	3	4
CaF	Calcium monofluoride	rFCa	1.967	±0.001	1.949	-0.018	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.088	-0.017	1	7
NH2F	monofluoroamine	rNF	1.433		1.417	-0.016	1	2
C3H8O2	Methane, dimethoxy-	rCO	1.432		1.416	-0.016	4	6
F2	Fluorine diatomic	rFF	1.412		1.396	-0.016	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.286	-0.016	1	2
FO	Oxygen monofluoride	rFO	1.354		1.340	-0.015	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.102	-0.014	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.317	-0.014	1	2
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.357	-0.013	1	2
C2H	Ethynyl radical	rC#C	1.217		1.203	-0.013	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.086	-0.013	1	6
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.337	-0.013	1	4
C10H8	Azulene	rC:C	1.414		1.402	-0.013	7	9
CH3NH2	methyl amine	rCN	1.471	±0.003	1.459	-0.012	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	1.991	-0.012	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.486	-0.011	1	2
CaO	Calcium monoxide	rOCa	1.822		1.811	-0.011	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.514	-0.011	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.092	-0.011	1	6
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.404	-0.011	1	2
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.415	-0.011	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	1.966	-0.010	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.726	-0.010	1	2
C3H4O	Cyclopropanone	rCC	1.575		1.565	-0.010	3	4
B2H6	Diborane	rBH	1.200		1.190	-0.010	1	5
O2	Oxygen diatomic	rO=O	1.208		1.199	-0.009	1	2
BeO	beryllium oxide	rBe=O	1.331		1.322	-0.009	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.006	-0.009	1	2
CH2NN	diazomethane	rC=N	1.300		1.292	-0.008	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.145	-0.008	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.432	-0.008	1	2
HClO4	perchloric acid	rOH	0.980		0.972	-0.008	3	6
Cu2	Copper diatomic	rCuCu	2.220		2.211	-0.008	1	2
N2O3	Dinitrogen trioxide	rN=O	1.142		1.134	-0.008	1	3
BN	boron nitride	rB=N	1.325		1.318	-0.007	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.966	-0.007	1	2
NO+	nitric oxide cation	rN=O	1.066		1.058	-0.007	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.313	-0.007	1	2
C8H8	cubane	rCH	1.097		1.090	-0.007	1	9
NF	nitrogen fluoride	rNF	1.317		1.310	-0.007	1	2
C7H16	heptane	rCC	1.534		1.527	-0.007	1	2
CN	Cyano radical	rC#N	1.172		1.165	-0.007	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.461	-0.006	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.405	-0.006	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.575	-0.006	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.247	-0.006	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.382	-0.006	1	4
N2O3	Dinitrogen trioxide	rN=O	1.202		1.196	-0.006	2	4
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.109	-0.006	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.352	-0.006	1	2
HNO3	Nitric acid	rNO	1.406		1.400	-0.006	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.747	-0.006	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.174	-0.006	1	3
C2H5F	fluoroethane	rCF	1.398	±0.007	1.392	-0.006	1	3
OCSe	Carbonyl selenide	rC=O	1.159		1.153	-0.006	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.100	-0.005	2	8
N3	azide radical	rNN	1.181		1.176	-0.005	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.364	-0.005	1	5
CH3CH2OH	Ethanol	rCH	1.098		1.093	-0.005	1	6
SiC	silicon monocarbide	rCSi	1.722		1.717	-0.005	1	2
CH2NH	Methanimine	rCH	1.103		1.098	-0.005	1	3
C4H8O2	Ethyl acetate	rCC	1.508		1.503	-0.005	1	2
CH2	Methylene	rCH	1.085		1.080	-0.005	1	2
C10H8	Azulene	rC:C	1.398		1.393	-0.005	1	3
C4H8O2	Ethyl acetate	rCC	1.515		1.510	-0.005	5	6
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.085	-0.005	1	3
NaF	sodium fluoride	rNaF	1.926	±0.000	1.921	-0.005	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.532	-0.004	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.115	-0.004	1	3
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.476	-0.004	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.014	-0.004	2	6
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.087	-0.004	3	9
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.220	-0.004	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.400	-0.004	2	9
CH3CH(CH3)CH3	Isobutane	rCH	1.100		1.096	-0.004	3	6
CH3CH2CHO	Propanal	rCC	1.509		1.505	-0.004	2	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.025	-0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.088	-0.004	2	7
CrH	Chromium hydride	rHCr	1.655	±0.001	1.651	-0.004	1	2
CH2NN	diazomethane	rN=N	1.139		1.135	-0.004	2	3
PN	Phosphorus mononitride	rP#N	1.491		1.487	-0.004	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.093	-0.003	1	5
C2H2	Acetylene	rC#C	1.203		1.199	-0.003	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.528	-0.003	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.520	-0.003	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.174	-0.003	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.087	-0.003	1	4
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.470	-0.003	1	3
CuO	Copper Monoxide	rCuO	1.724	±0.000	1.721	-0.003	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.649	-0.003	1	2
BO	boron monoxide	rB=O	1.205		1.202	-0.003	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.095	-0.003	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.472	-0.003	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.169	-0.003	1	2
C2H2O2	Ethanedial	rCC	1.526		1.524	-0.002	1	2
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.314	-0.002	1	3
P2	Phosphorus diatomic	rP#P	1.893		1.891	-0.002	1	2
CH3NC	methyl isocyanide	rCH	1.094		1.092	-0.002	1	4
CH3CCH	propyne	rCH	1.096		1.094	-0.002	1	5
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.473	-0.002	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.088	-0.002	1	3
CH2CO	Ketene	rC=O	1.162		1.160	-0.002	2	3
CH3CH(NH2)COOH	Alanine	rCC	1.544		1.542	-0.002	3	4
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.544	-0.002	1	2
B2H6	Diborane	rBH	1.320		1.318	-0.002	1	3
KH	Potassium hydride	rKH	2.243	±0.001	2.241	-0.002	1	2
CH2CO	Ketene	rCH	1.083		1.081	-0.002	1	4
As2	Arsenic diatomic	rAs#As	2.103		2.101	-0.002	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.373	-0.001	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.533	-0.001	1	2
CH3NO	nitrosomethane	rCH	1.094		1.093	-0.001	1	4
CO	Carbon monoxide	rC#O	1.128	±0.000	1.127	-0.001	1	2
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.744	-0.001	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.610	-0.001	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.114	-0.001	3	10
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.089	-0.001	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.092	-0.001	4	8
CF	Fluoromethylidyne	rCF	1.276		1.275	-0.001	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.097	-0.001	2	6
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.094	0.000	4	10
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.510	0.000	2	3
CH3CHS	Thioacetaldehyde	rCH	1.090		1.090	0.000	2	5
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.329	0.000	1	2
C2H5F	fluoroethane	rCH	1.095	±0.007	1.095	0.000	1	4
CH3CHO	Acetaldehyde	rCH	1.114		1.114	0.000	1	4
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.082	0.000	2	5
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.918	0.000	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.102	0.000	1	6
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.091	0.000	1	2
C4H8	cyclobutane	rCH	1.093		1.094	0.000	1	5
C3H8	Propane	rCH	1.096		1.096	0.000	1	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.092	0.001	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.093	0.001	4	11
CH2O2	Dioxirane	rCH	1.090	±0.002	1.091	0.001	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.918	0.001	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.204	0.001	2	4
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.086	0.001	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.293	0.001	1	2
C3H6	Cyclopropane	rCH	1.083		1.084	0.001	1	4
C2H2	Acetylene	rCH	1.063		1.064	0.001	1	3
LiF	lithium fluoride	rLiF	1.564	±0.000	1.565	0.001	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.268	0.001	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.678	0.002	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.697	0.002	1	3
C4H8	cyclobutane	rCH	1.091		1.093	0.002	1	6
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.194	0.002	2	4
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.555	0.002	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.711	0.002	1	3
LiO	lithium oxide	rLiO	1.688		1.690	0.002	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.101	0.002	1	6
HeH+	Helium hydride cation	rHHe	0.790		0.792	0.002	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.101	0.002	2	6
C10H8	naphthalene	rC:C	1.410		1.412	0.002	2	3
H2O	Water	rOH	0.958	±0.000	0.960	0.002	1	2
C3H6	Cyclopropane	rCC	1.501		1.503	0.002	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.347	0.002	2	3
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.694	0.002	1	2
C10H8	Azulene	rCH	1.080		1.082	0.002	9	17
C10H8	Azulene	rCH	1.084		1.086	0.002	4	14
CH3I	methyl iodide	rCH	1.084	±0.003	1.086	0.002	1	3
CH3CH(CH3)CH3	Isobutane	rCH	1.092		1.094	0.002	3	9
CH3NO	nitrosomethane	rCH	1.092		1.094	0.002	1	5
C2H5F	fluoroethane	rCH	1.090	±0.007	1.093	0.003	2	7
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.103	0.003	3	8
BH3	boron trihydride	rBH	1.190		1.193	0.003	1	2
C3H3NO	Oxazole	rCH	1.073	±0.001	1.076	0.003	5	8
CH2CHF	Ethene, fluoro-	rCH	1.082		1.085	0.003	1	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.095	0.003	3	6
C2H5F	fluoroethane	rCH	1.091	±0.007	1.094	0.003	2	6
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.828	0.003	1	2
OH	Hydroxyl radical	rOH	0.970		0.973	0.003	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.974	0.003	1	3
CH3CCH	propyne	rCH	1.060		1.063	0.003	3	4
C3H3NO	Oxazole	rCH	1.075	±0.001	1.079	0.003	4	7
CH2NN	diazomethane	rCH	1.075		1.078	0.003	1	4
C3H3NO	Oxazole	rCH	1.075	±0.001	1.079	0.004	2	6
C2H5F	fluoroethane	rCC	1.505	±0.007	1.509	0.004	1	2
CH4	Methane	rCH	1.087	±0.001	1.091	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.100	0.004	1	5
C3H4	cyclopropene	rCH	1.088		1.092	0.004	1	6
D2	Deuterium diatomic	rDD	0.742		0.745	0.004	1	2
H2	Hydrogen diatomic	rHH	0.741		0.745	0.004	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.170	0.004	2	3
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.411	0.004	2	3
HD	Deuterium hydride	rDH	0.741		0.745	0.004	1	2
GeO	Germanium monoxide	rOGe	1.625		1.629	0.004	1	2
CHONH2	formamide	rNH	1.001		1.005	0.004	3	6
CH3CHO	Acetaldehyde	rCH	1.086		1.090	0.004	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.093	0.004	4	10
C2H2+	acetylene cation	rCH	1.077	±0.005	1.081	0.005	1	3
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.556	0.005	3	6
HOBr	Hypobromous acid	rOH	0.961		0.966	0.005	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.087	0.005	1	3
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.097	0.005	1	3
BS	boron sulfide	rBS	1.609		1.614	0.005	1	2
C3H4	cyclopropene	rCH	1.072		1.077	0.005	2	4
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.091	0.005	1	5
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.083	0.005	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.600	0.005	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.094	0.005	1	4
CH3CH2OH	Ethanol	rCH	1.088		1.094	0.006	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.094	0.006	4	6
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.600	0.006	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.499	0.006	2	3
CH2CHF	Ethene, fluoro-	rCH	1.077		1.083	0.006	2	5
C10H8	Azulene	rCH	1.083		1.089	0.006	5	15
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.027	0.006	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.091	0.006	2	4
C10H8	Azulene	rCH	1.081		1.088	0.006	1	11
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.449	0.006	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.441	0.006	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.532	0.007	1	3
NH	Imidogen	rNH	1.036		1.043	0.007	1	2
CHONH2	formamide	rNH	1.001		1.008	0.007	3	5
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.357	0.007	1	4
BeH	beryllium monohydride	rBeH	1.343		1.349	0.007	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.949	0.007	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.482	0.007	1	3
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.085	0.007	3	8
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.469	0.007	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.487	0.007	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.483	0.007	1	3
PS	phosphorus sulfide	rP=S	1.900		1.907	0.007	1	2
C4H8O2	1,3-Dioxane	rCO	1.393		1.401	0.008	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.334	0.008	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.093	0.008	1	5
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.352	0.008	2	3
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.615	0.008	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.432	0.008	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.094	0.008	1	4
C2	Carbon diatomic	rC=C	1.243		1.251	0.008	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.518	0.009	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.267	0.009	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.337	0.009	1	3
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.423	0.009	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.469	0.009	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.095	0.009	3	5
C2H3	vinyl	rCH	1.085		1.094	0.009	2	4
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.180	0.009	1	2
C10H8	Azulene	rC:C	1.484		1.493	0.009	7	8
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.656	0.009	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.102	0.009	1	3
OH-	hydroxide anion	rOH	0.964		0.974	0.010	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.458	0.010	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.324	0.010	1	2
CH	Methylidyne	rCH	1.120		1.129	0.010	1	2
CaCl	calcium monochloride	rClCa	2.437		2.446	0.010	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.094	0.010	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.777	0.010	1	4
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.285	0.010	1	2
NH2CONH2	Urea	rNH	0.998		1.008	0.010	4	8
AlS	Aluminum sulfide	rAlS	2.029		2.039	0.010	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.797	0.010	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.936	0.011	1	4
HS-	mercapto anion	rSH	1.343		1.354	0.011	1	2
HS	Mercapto radical	rSH	1.341		1.352	0.011	1	2
PH	phosphorus monohydride	rPH	1.422		1.433	0.011	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.940	0.011	1	2
C10H8	Azulene	rC:C	1.377		1.388	0.011	5	7
BH	Boron monohydride	rBH	1.232		1.244	0.011	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.898	0.011	1	2
MgH+	magnesium monohydride cation	rMgH	1.652		1.663	0.011	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.433	0.011	1	2
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.887	0.012	1	2
MgOH	magnesium hydroxide	rOH	0.940		0.952	0.012	1	3
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.024	0.012	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.946	0.012	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.809	0.012	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.523	0.012	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.708	0.012	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.488	0.013	1	2
CHBr3	bromoform	rCBr	1.924	±0.005	1.937	0.013	1	3
C3O2	Carbon suboxide	rC=O	1.146		1.159	0.013	2	4
SiH2F2	difluorosilane	rSiH	1.462		1.475	0.013	1	4
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.687	0.014	1	2
BeF	Beryllium monofluoride	rBeF	1.361		1.375	0.014	1	2
KBr	Potassium Bromide	rKBr	2.821	±0.000	2.834	0.014	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.474	0.014	1	2
HI	Hydrogen iodide	rHI	1.609	±0.000	1.623	0.014	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.509		1.523	0.014	2	3
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.654	0.014	1	2
GeH	germylidene	rGeH	1.588		1.602	0.014	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.101	0.015	2	8
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.947	0.015	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.611	0.015	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.067	0.016	1	2
SiH	Silylidyne	rSiH	1.520		1.536	0.016	1	2
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.727	0.016	1	5
C3H8O2	Methane, dimethoxy-	rCO	1.382		1.398	0.016	1	4
SiH+	silicon monohydride cation	rSiH	1.504		1.520	0.016	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.182	0.016	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.531	0.017	1	3
AlC	Aluminum carbide	rC=Al	1.955		1.972	0.017	1	2
AlO	Aluminum monoxide	rAlO	1.618		1.635	0.017	1	2
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.684	0.017	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.594	0.017	1	5
MgH	magnesium monohydride	rMgH	1.730		1.747	0.017	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.515	0.018	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.084	0.018	1	4
C2H	Ethynyl radical	rCH	1.047		1.066	0.019	1	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.874	0.019	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.796	0.019	1	4
C3H5	Allyl radical	rCH	1.069		1.089	0.020	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.476	0.020	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.071	0.020	1	2
CH3I	methyl iodide	rCI	2.136	±0.002	2.156	0.021	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.054	0.021	1	4
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.434	0.021	1	2
PO-	phosphorus monoxide anion	rOP	1.540		1.561	0.021	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.109	0.021	2	7
C3O2	Carbon suboxide	rC=C	1.251		1.273	0.022	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.179	0.022	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.117	0.022	1	2
CCl	carbon monochloride	rCCl	1.649		1.672	0.022	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.797	0.022	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.527	0.023	2	3
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.720	0.023	1	3
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.295	0.023	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.857	0.023	2	3
S2	Sulfur diatomic	rS=S	1.889		1.913	0.023	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.954	0.024	2	3
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.526	0.024	1	2
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.786	0.024	1	3
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.438	0.024	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.909	0.024	2	3
SO	Sulfur monoxide	rS=O	1.481		1.506	0.025	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.619	0.025	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.307	0.026	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.387	0.026	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.758	0.027	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.089	0.027	1	2
B2	Boron diatomic	rBB	1.590		1.617	0.027	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.773	0.028	1	2
SiF	silicon monofluoride	rSiF	1.604		1.632	0.028	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.460	0.029	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.609	0.030	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.630	0.030	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.564	0.030	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.161	0.030	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.531	0.031	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.621	0.031	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.697	0.032	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.099	0.032	1	2
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.842	0.032	1	3
BrO	Bromine monoxide	rOBr	1.718		1.750	0.032	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.327	0.032	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.688	0.033	1	2
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.807	0.033	1	3
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.197	0.033	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.780	0.033	1	3
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.645	0.034	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.088	0.034	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.771	0.035	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.926	0.035	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.171	0.035	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.388	0.035	1	2
MgOH	magnesium hydroxide	rMgO	1.767		1.803	0.036	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.796	0.037	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.633	0.037	1	3
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.744	0.038	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.685	0.039	1	2
SCl	sulfur monochloride	rSCl	1.975		2.014	0.039	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.569	0.039	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.668	0.040	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.587	0.042	1	4
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.056	0.043	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.102	0.043	1	3
Cl2	Chlorine diatomic	rClCl	1.988		2.033	0.045	1	2
NaLi	lithium sodium	rLiNa	2.889		2.934	0.045	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.449	0.045	1	4
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.633	0.048	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.589	0.050	1	5
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.706	0.050	1	2
BrF3	Bromine trifluoride	rFBr	1.721		1.774	0.053	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.767	0.053	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.767	0.054	1	4
HClO4	perchloric acid	rOCl	1.641	±0.002	1.697	0.056	1	3
C4H8O2	Ethyl acetate	rCO	1.448		1.510	0.062	5	6
Li2	Lithium diatomic	rLiLi	2.673		2.737	0.064	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.144	0.064	1	2
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.757	0.068	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.685	0.082	1	3
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.275	0.235	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.404	0.305	1	2

405 molecules.