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 PBE1PBE/6-31G(2df,p)

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.096	-0.434	5	13
As4	Arsenic tetramer	rAsAs	2.435		2.366	-0.069	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.468	-0.062	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.418	-0.049	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.123	-0.043	1	2
F2	Fluorine diatomic	rFF	1.412		1.370	-0.042	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.889	-0.036	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.090	-0.036	3	7
ScH	Scandium monohydride	rScH	1.775	±0.000	1.740	-0.036	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.799	-0.035	2	3
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.910	-0.032	1	2
FO	Oxygen monofluoride	rFO	1.354		1.324	-0.030	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.127	-0.030	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.567	-0.029	2	5
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.301	-0.028	1	4
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.735	-0.024	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.241	-0.024	1	2
HNO3	Nitric acid	rNO	1.406		1.383	-0.023	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.329	-0.023	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.308	-0.023	1	2
C9H8	Indene	rCC	1.415	±0.170	1.392	-0.023	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.912	-0.022	1	2
C2H2O2	Ethanedial	rCH	1.132		1.110	-0.022	1	3
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.250	-0.022	1	2
LiOH	lithium hydroxide	rOH	0.969		0.948	-0.021	1	3
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.575	-0.021	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.904	-0.021	1	4
Br2	Bromine diatomic	rBrBr	2.281		2.260	-0.021	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.732	-0.021	1	2
BrO	Bromine monoxide	rOBr	1.718		1.698	-0.020	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.717	-0.019	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.690	-0.019	1	3
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.673	-0.019	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.396	-0.019	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.098	-0.019	1	5
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.479	-0.018	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.635	-0.017	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.679	-0.016	1	3
CH3NH2	methyl amine	rCN	1.471	±0.003	1.455	-0.016	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.089	-0.016	1	7
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.121	-0.015	1	2
C10H8	Azulene	rC:C	1.414		1.399	-0.015	7	9
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.592	-0.015	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.397	-0.014	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.626	-0.014	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.511	-0.014	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.731	-0.014	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.684	-0.014	1	3
O2+	diatomic oxygen cation	rOO	1.116		1.103	-0.014	1	2
O2	Oxygen diatomic	rO=O	1.208		1.195	-0.013	1	2
C2H	Ethynyl radical	rC#C	1.217		1.204	-0.013	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.087	-0.012	1	6
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.159	-0.012	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.725	-0.011	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.464	-0.011	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.347	-0.011	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.310	-0.011	1	2
SiC	silicon monocarbide	rCSi	1.722		1.712	-0.010	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.359	-0.010	1	5
CH3CH2CHO	Propanal	rCH	1.103		1.093	-0.010	1	6
HClO4	perchloric acid	rOH	0.980		0.970	-0.010	3	6
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.412	-0.009	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.525	-0.009	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.704	-0.009	1	4
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.155	-0.009	1	2
CF	Fluoromethylidyne	rCF	1.276		1.267	-0.009	1	2
BeO	beryllium oxide	rBe=O	1.331		1.322	-0.009	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.965	-0.009	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.145	-0.009	1	2
B2H6	Diborane	rBH	1.200		1.192	-0.008	1	5
HF+	hydrogen fluoride cation	rHF	1.014		1.006	-0.008	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.483	-0.008	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.343	-0.007	1	4
CH2CHCH2CH3	1-Butene	rCC	1.536		1.529	-0.007	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.847	-0.007	1	2
C8H8	cubane	rCH	1.097		1.090	-0.007	1	9
OCSe	Carbonyl selenide	rC=O	1.159		1.152	-0.007	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.724	-0.007	1	2
N3	azide radical	rNN	1.181		1.174	-0.007	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.604	-0.007	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.887	-0.007	1	2
C10H8	Azulene	rC:C	1.398		1.391	-0.007	1	3
CH3CH2CH2CH3	Butane	rCC	1.531		1.525	-0.006	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.635	-0.006	1	3
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.006	-0.006	1	2
NO+	nitric oxide cation	rN=O	1.066		1.060	-0.006	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.247	-0.006	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.286	-0.006	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.261	-0.006	1	2
C2H2O2	Ethanedial	rCC	1.526		1.520	-0.006	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.547	-0.006	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.399	-0.006	2	9
CH3CH2CHO	Propanal	rCC	1.509		1.503	-0.006	2	3
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.409	-0.006	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.510	-0.005	5	6
CH2NH	Methanimine	rCH	1.103		1.098	-0.005	1	3
CH3CH2CHO	Propanal	rCC	1.523		1.518	-0.005	1	2
CN	Cyano radical	rC#N	1.172		1.167	-0.005	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.100	-0.005	2	8
HBr+	hydrogen bromide cation	rHBr	1.448		1.443	-0.005	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.470	-0.005	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.402	-0.005	2	3
C4H8O2	Ethyl acetate	rCC	1.508		1.503	-0.005	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.013	-0.005	2	6
HS+	sulfur monohydride cation	rSH	1.374		1.370	-0.005	1	2
BN	boron nitride	rB=N	1.325		1.320	-0.005	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.572	-0.005	1	5
HeH+	Helium hydride cation	rHHe	0.790		0.785	-0.005	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.086	-0.004	1	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.024	-0.004	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.073	-0.004	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.094	-0.004	1	6
CH2	Methylene	rCH	1.085		1.081	-0.004	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.542	-0.004	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.410	-0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.087	-0.004	3	9
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.672	-0.004	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.111	-0.004	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.341	-0.004	2	3
C2H2	Acetylene	rC#C	1.203		1.199	-0.004	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.176	-0.004	1	3
SO+	sulfur monoxide cation	rO=S	1.424		1.421	-0.003	1	2
GeH	germylidene	rGeH	1.588		1.585	-0.003	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.596	-0.003	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.221	-0.003	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.089	-0.003	2	7
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.494	-0.003	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.625	-0.003	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.477	-0.003	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.093	-0.003	1	5
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.771	-0.003	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.643	-0.003	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.358	-0.003	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.087	-0.003	1	4
B2H6	Diborane	rBH	1.320		1.318	-0.002	1	3
BO	boron monoxide	rB=O	1.205		1.202	-0.002	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.292	-0.002	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.117	-0.002	1	3
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.326	-0.002	1	3
CH2CO	Ketene	rC=O	1.162		1.160	-0.002	2	3
CH2CO	Ketene	rCH	1.083		1.081	-0.002	1	4
PS	phosphorus sulfide	rP=S	1.900		1.898	-0.002	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.508	-0.002	2	3
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.915	-0.001	1	2
Cl2	Chlorine diatomic	rClCl	1.988		1.987	-0.001	1	2
CH3CCH	propyne	rCH	1.096		1.095	-0.001	1	5
N2	Nitrogen diatomic	rN#N	1.098		1.096	-0.001	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.089	-0.001	1	3
BF3	Borane, trifluoro-	rBF	1.307		1.306	-0.001	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.328	-0.001	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.509	-0.001	1	2
C3H6	Cyclopropane	rCC	1.501		1.500	-0.001	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.766	-0.001	1	4
C4H8O2	Ethyl acetate	rC=O	1.203		1.202	-0.001	2	4
CN-	cyanide anion	rC#N	1.177	±0.004	1.176	-0.001	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.595	-0.001	1	3
CH3NO	nitrosomethane	rCH	1.094		1.093	-0.001	1	4
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.696	-0.000	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.462	0.000	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.115	0.000	3	10
Cl2+	chlorine diatomic cation	rClCl	1.892		1.891	0.000	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.098	0.000	2	6
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.093	0.000	4	8
LiOH	lithium hydroxide	rLiO	1.582		1.582	0.000	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.564	0.000	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.647	0.000	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.457	0.000	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.461	0.001	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.095	0.001	4	10
CO	Carbon monoxide	rC#O	1.128	±0.000	1.129	0.001	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.091	0.001	2	5
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.083	0.001	2	5
CH3CHO	Acetaldehyde	rCH	1.114		1.115	0.001	1	4
H2O	Water	rOH	0.958	±0.000	0.959	0.001	1	2
GeO	Germanium monoxide	rOGe	1.625		1.626	0.001	1	2
C4H8	cyclobutane	rCH	1.093		1.095	0.001	1	5
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.193	0.001	2	4
C10H8	naphthalene	rC:C	1.410		1.411	0.001	2	3
C2H2	Acetylene	rCH	1.063		1.064	0.001	1	3
C3H8	Propane	rCH	1.096		1.097	0.001	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.093	0.001	4	11
C3H6	Cyclopropane	rCH	1.083		1.085	0.002	1	4
NaH	sodium hydride	rNaH	1.887	±0.000	1.888	0.002	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.478	0.002	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.587	0.002	1	3
C4H8	cyclobutane	rCH	1.091		1.093	0.002	1	6
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.097	0.002	1	2
SCl	sulfur monochloride	rSCl	1.975		1.977	0.002	1	2
CHONH2	formamide	rNH	1.001		1.003	0.002	3	6
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.104	0.002	1	6
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.093	0.002	2	5
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.657	0.002	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.597	0.002	1	2
H2	Hydrogen diatomic	rHH	0.741		0.744	0.002	1	2
SiF	silicon monofluoride	rSiF	1.604		1.607	0.003	1	2
OH	Hydroxyl radical	rOH	0.970		0.972	0.003	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.088	0.003	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.780	0.003	1	4
C10H8	Azulene	rCH	1.080		1.082	0.003	9	17
HOBr	Hypobromous acid	rOH	0.961		0.964	0.003	1	2
C10H8	Azulene	rCH	1.084		1.087	0.003	4	14
CH2CHCH2CH3	1-Butene	rCC	1.493		1.496	0.003	2	3
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.261	0.003	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.974	0.003	1	3
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.016	0.003	1	2
CH3NO	nitrosomethane	rCH	1.092		1.095	0.003	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.102	0.003	1	6
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.102	0.003	2	6
CH3CCH	propyne	rCH	1.060		1.063	0.003	3	4
C3H3NO	Oxazole	rCH	1.073	±0.001	1.077	0.004	5	8
PF2	Phosphorus difluoride	rPF	1.579		1.583	0.004	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.096	0.004	3	6
C3H3NO	Oxazole	rCH	1.075	±0.001	1.079	0.004	4	7
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.348	0.004	2	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.079	0.004	2	6
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.934	0.004	1	2
S2	Sulfur diatomic	rS=S	1.889		1.893	0.004	1	2
CH4	Methane	rCH	1.087	±0.001	1.091	0.004	1	2
HS-	mercapto anion	rSH	1.343		1.348	0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.104	0.004	3	8
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.094	0.005	4	10
C3H4	cyclopropene	rCH	1.072		1.077	0.005	2	4
AlC	Aluminum carbide	rC=Al	1.955		1.960	0.005	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.670	0.005	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.087	0.005	1	4
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.279	0.005	1	2
C3H4	cyclopropene	rCH	1.088		1.093	0.005	1	6
CHONH2	formamide	rNH	1.001		1.006	0.005	3	5
BH3	boron trihydride	rBH	1.190		1.195	0.005	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.091	0.005	2	5
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.096	0.005	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.082	0.005	1	3
SO	Sulfur monoxide	rS=O	1.481		1.486	0.005	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.530	0.005	1	3
SSO	Disulfur monoxide	rS=S	1.884		1.890	0.006	2	3
CH3CH2OH	Ethanol	rCH	1.088		1.094	0.006	1	5
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.102	0.006	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.094	0.006	4	6
HCl+	hydrogen chloride cation	rHCl	1.315		1.321	0.006	1	2
HS	Mercapto radical	rSH	1.341		1.347	0.006	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.661	0.006	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.486	0.006	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.095	0.006	1	4
AsH3	Arsine	rAsH	1.511	±0.000	1.517	0.006	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.083	0.006	2	5
C10H8	Azulene	rC:C	1.484		1.490	0.006	7	8
CH3Br	methyl bromide	rCH	1.082	±0.001	1.089	0.007	1	3
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.617	0.007	1	2
LiO	lithium oxide	rLiO	1.688		1.695	0.007	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.093	0.007	1	5
C10H8	Azulene	rCH	1.083		1.090	0.007	5	15
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.333	0.007	1	2
C10H8	Azulene	rCH	1.081		1.089	0.007	1	11
OH-	hydroxide anion	rOH	0.964		0.971	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
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.598	0.008	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.100	0.008	1	3
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.093	0.008	2	4
BeH	beryllium monohydride	rBeH	1.343		1.351	0.008	1	2
PH	phosphorus monohydride	rPH	1.422		1.431	0.008	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.485	0.009	1	3
C10H8	Azulene	rC:C	1.377		1.386	0.009	5	7
C2H3	vinyl	rCH	1.085		1.094	0.009	2	4
C2	Carbon diatomic	rC=C	1.243		1.252	0.009	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.543	0.009	1	2
NH2CONH2	Urea	rNH	0.998		1.007	0.009	4	8
SiH3Cl	chlorosilane	rSiCl	2.051		2.060	0.009	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.441	0.010	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.103	0.010	1	3
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.524	0.010	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.550	0.011	1	5
CH	Methylidyne	rCH	1.120		1.131	0.011	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.614	0.011	1	3
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.073	0.011	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.424	0.012	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.557	0.012	1	4
C3O2	Carbon suboxide	rC=O	1.146		1.159	0.013	2	4
SiH	Silylidyne	rSiH	1.520		1.533	0.013	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.072	0.013	1	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.474	0.014	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.047	0.014	1	4
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.098	0.014	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.035	0.014	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.419	0.015	1	4
MgH	magnesium monohydride	rMgH	1.730		1.745	0.015	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.146	0.016	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.083	0.016	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.102	0.016	2	8
SiH2F2	difluorosilane	rSiH	1.462		1.478	0.017	1	4
SiH+	silicon monohydride cation	rSiH	1.504		1.521	0.017	1	2
BH	Boron monohydride	rBH	1.232		1.250	0.018	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.691	0.018	1	2
C2H	Ethynyl radical	rCH	1.047		1.065	0.019	1	3
KH	Potassium hydride	rKH	2.243	±0.001	2.262	0.019	1	2
C3H5	Allyl radical	rCH	1.069		1.089	0.020	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.273	0.022	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.526	0.022	2	3
NaLi	lithium sodium	rLiNa	2.889		2.916	0.027	1	2
B2	Boron diatomic	rBB	1.590		1.618	0.028	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.624	0.030	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.761	0.047	1	3
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.133	0.052	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.649	0.055	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.510	0.062	5	6
Li2	Lithium diatomic	rLiLi	2.673		2.747	0.074	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.085	0.082	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.414	0.112	1	2
CaO	Calcium monoxide	rOCa	1.822		1.946	0.124	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.270	0.230	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.396	0.297	1	2

311 molecules.