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 CCSD/cc-pVDZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.106	-0.424	5	13
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.437	-0.030	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.101	-0.025	3	7
C2H2O2	Ethanedial	rCH	1.132		1.117	-0.015	1	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.315	-0.014	1	4
LiOH	lithium hydroxide	rOH	0.969		0.957	-0.012	1	3
HNO3	Nitric acid	rNO	1.406		1.394	-0.012	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.109	-0.008	1	5
HF+	hydrogen fluoride cation	rHF	1.014		1.006	-0.008	1	2
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.103	-0.008	3	4
C9H8	Indene	rCC	1.415	±0.170	1.408	-0.007	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.099	-0.006	1	7
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.315	-0.005	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.410	-0.005	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.541	-0.005	1	2
HClO4	perchloric acid	rOH	0.980		0.977	-0.003	3	6
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.289	-0.003	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.097	-0.002	1	6
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.971	-0.002	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.478	-0.002	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.470	-0.001	1	2
O2	Oxygen diatomic	rO=O	1.208		1.207	-0.001	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.474	-0.001	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.116	0.000	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.159	0.000	1	2
C10H8	Azulene	rC:C	1.414		1.414	0.000	7	9
HeH+	Helium hydride cation	rHHe	0.790		0.790	0.000	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.104	0.001	1	6
C3H3NO	Oxazole	rCO	1.357	±0.003	1.359	0.001	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.423	0.002	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.031	0.002	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.919	0.002	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.537	0.002	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.372	0.002	1	5
C5H6	Propellane	rCC	1.525	±0.002	1.527	0.002	1	2
C2H2O2	Ethanedial	rCC	1.526		1.528	0.002	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.539	0.003	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.333	0.003	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.184	0.004	1	3
CH2NH	Methanimine	rCH	1.103		1.107	0.004	1	3
CH3CH2CHO	Propanal	rCH	1.105		1.109	0.004	2	8
CH3CH2CH2CH3	Butane	rCC	1.531		1.535	0.004	1	2
B2H6	Diborane	rBH	1.200		1.204	0.004	1	5
HS+	sulfur monohydride cation	rSH	1.374		1.379	0.004	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.158	0.004	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.930	0.004	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.086	0.005	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.601	0.005	2	5
C4H8O2	Ethyl acetate	rCC	1.515		1.520	0.005	5	6
HBr+	hydrogen bromide cation	rHBr	1.448		1.454	0.006	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.514	0.006	1	2
NO+	nitric oxide cation	rN=O	1.066		1.072	0.006	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.977	0.006	1	3
CH3NH2	methyl amine	rNH	1.018	±0.001	1.024	0.006	2	6
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.531	0.006	1	3
C4H8O2	Ethyl acetate	rC=O	1.203		1.210	0.007	2	4
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.760	0.007	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.122	0.007	3	10
CH3CH2CHO	Propanal	rCC	1.523		1.530	0.007	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.098	0.007	3	9
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.358	0.007	1	4
H2O	Water	rOH	0.958	±0.000	0.965	0.007	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.099	0.007	2	7
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.680	0.007	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.097	0.007	1	3
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.179	0.007	1	2
CH3CCH	propyne	rCH	1.096		1.104	0.008	1	5
CH3CH2CHO	Propanal	rCH	1.096		1.104	0.008	1	5
HCCl	Chloromethylene	rCH	1.119	±0.036	1.127	0.008	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.122	0.008	1	4
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.415	0.008	2	3
N3	azide radical	rNN	1.181		1.189	0.008	1	2
CH2CO	Ketene	rC=O	1.162		1.170	0.008	2	3
SiH3F	monofluorosilane	rSiH	1.476		1.484	0.008	1	3
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.123	0.008	1	2
CH2CO	Ketene	rCH	1.083		1.091	0.008	1	4
BO	boron monoxide	rB=O	1.205		1.213	0.008	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.423	0.008	1	2
DO	Hydroxyl-d	rDO	0.970		0.978	0.009	1	2
OH	Hydroxyl radical	rOH	0.970		0.978	0.009	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.469	0.009	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.337	0.009	1	3
CH3NO	nitrosomethane	rCH	1.094		1.103	0.009	1	4
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.099	0.009	1	4
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.100	0.009	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.107	0.009	2	6
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.201	0.009	2	4
C4H8O2	Ethyl acetate	rCO	1.345		1.354	0.009	2	3
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.338	0.009	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.518	0.009	2	3
C10H8	Azulene	rC:C	1.398		1.407	0.009	1	3
SiH3Cl	chlorosilane	rSiH	1.475		1.484	0.009	1	3
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.353	0.009	2	3
H2CSe	Selenoformaldehyde	rHC	1.090		1.100	0.010	1	3
CH2	Methylene	rCH	1.085		1.095	0.010	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.112	0.010	1	6
C10H8	Azulene	rC:C	1.405	±0.001	1.414	0.010	2	9
SiH4	Silane	rSiH	1.480	±0.000	1.490	0.010	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.520	0.010	2	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.138	0.010	1	2
HOBr	Hypobromous acid	rOH	0.961		0.971	0.010	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.103	0.010	4	8
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.105	0.011	4	10
BN	boron nitride	rB=N	1.325		1.336	0.011	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.093	0.011	2	5
ScH	Scandium monohydride	rScH	1.775	±0.000	1.787	0.011	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.101	0.011	2	5
FO	Oxygen monofluoride	rFO	1.354		1.366	0.011	1	2
C2H	Ethynyl radical	rC#C	1.217		1.228	0.011	1	2
C3H8	Propane	rCH	1.096		1.108	0.012	1	4
CF	Fluoromethylidyne	rCF	1.276		1.288	0.012	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.704	0.012	1	2
C4H8	cyclobutane	rCH	1.093		1.105	0.012	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.104	0.012	4	11
CH3NO	nitrosomethane	rCH	1.092		1.104	0.012	1	5
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.103	0.012	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.111	0.012	1	6
HCl+	hydrogen chloride cation	rHCl	1.315		1.327	0.012	1	2
C3H6	Cyclopropane	rCH	1.083		1.095	0.012	1	4
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.339	0.012	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.523	0.012	1	2
C4H8	cyclobutane	rCH	1.091		1.104	0.013	1	6
GeH	germylidene	rGeH	1.588		1.601	0.013	1	2
B2H6	Diborane	rBH	1.320		1.333	0.013	1	3
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.708	0.013	1	3
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.098	0.013	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.689	0.013	1	2
C10H8	Azulene	rCH	1.084		1.097	0.013	4	14
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.510	0.013	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.113	0.013	3	8
CN	Cyano radical	rC#N	1.172		1.185	0.013	1	2
AlH	aluminum monohydride	rAlH	1.648		1.661	0.013	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.955	0.013	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.475	0.013	1	4
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.620	0.013	1	2
C10H8	Azulene	rCH	1.080		1.093	0.013	9	17
CH2CHF	Ethene, fluoro-	rCH	1.082		1.096	0.014	1	4
MgH	magnesium monohydride	rMgH	1.730		1.744	0.014	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.106	0.014	3	6
C3H4	cyclopropene	rCH	1.088		1.102	0.014	1	6
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.289	0.014	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.946	0.014	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.489	0.014	1	2
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.110	0.014	1	5
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.661	0.014	1	2
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.725	0.014	1	5
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.289	0.015	1	2
C2H2	Acetylene	rCH	1.063		1.078	0.015	1	3
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.949	0.015	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.090	0.015	2	6
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.239	0.015	1	2
C3H3NO	Oxazole	rCH	1.073	±0.001	1.088	0.015	5	8
C3H3NO	Oxazole	rCH	1.075	±0.001	1.090	0.015	4	7
N2	Nitrogen diatomic	rN#N	1.098		1.113	0.015	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.268	0.015	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.475	0.015	1	2
BeH	beryllium monohydride	rBeH	1.343		1.358	0.015	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.107	0.015	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.104	0.015	4	10
CH3CHO	Acetaldehyde	rCH	1.086		1.102	0.016	2	5
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.569	0.016	1	2
CH4	Methane	rCH	1.087	±0.001	1.103	0.016	1	2
GeO	Germanium monoxide	rOGe	1.625		1.640	0.016	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.520	0.016	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.941	0.016	1	4
H2CS	Thioformaldehyde	rC=S	1.611		1.627	0.016	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.783	0.016	1	4
CN-	cyanide anion	rC#N	1.177	±0.004	1.193	0.016	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.105	0.016	1	4
C3H6	Cyclopropane	rCC	1.501		1.517	0.016	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.102	0.016	1	5
HS	Mercapto radical	rSH	1.341		1.357	0.016	1	2
C10H8	Azulene	rCH	1.083		1.099	0.016	5	15
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.105	0.017	4	6
DS	Mercapto-d	rSD	1.341		1.357	0.017	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.099	0.017	1	3
C10H8	Azulene	rCH	1.081		1.098	0.017	1	11
C3H4	cyclopropene	rCH	1.072		1.089	0.017	2	4
CH3CCH	propyne	rCH	1.060		1.077	0.017	3	4
CH2CHF	Ethene, fluoro-	rCH	1.077		1.094	0.017	2	5
C2H2+	acetylene cation	rCH	1.077	±0.005	1.094	0.017	1	3
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.275	0.017	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.532	0.018	1	3
BH3	boron trihydride	rBH	1.190		1.208	0.018	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.096	0.018	3	8
NH	Imidogen	rNH	1.036		1.054	0.018	1	2
BeO	beryllium oxide	rBe=O	1.331		1.349	0.018	1	2
SiH	Silylidyne	rSiH	1.520		1.538	0.018	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.325	0.018	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.600	0.018	1	2
C2H3	vinyl	rCH	1.085		1.103	0.018	2	4
LiNH2	lithium amide	rLiN	1.736	±0.003	1.755	0.019	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.112	0.019	1	3
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.793	0.019	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.104	0.019	1	5
As2	Arsenic diatomic	rAs#As	2.103		2.122	0.019	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.512	0.019	2	3
NSe	Nitrogen monoselenide	rN=Se	1.652		1.671	0.019	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.103	0.019	1	2
D2	Deuterium diatomic	rDD	0.742		0.761	0.019	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.105	0.019	1	4
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.105	0.019	3	5
H2	Hydrogen diatomic	rHH	0.741		0.761	0.019	1	2
PH	phosphorus monohydride	rPH	1.422		1.442	0.020	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.797	0.020	1	4
NH2CONH2	Urea	rNH	0.998		1.018	0.020	4	8
OH-	hydroxide anion	rOH	0.964		0.984	0.020	1	2
F2	Fluorine diatomic	rFF	1.412		1.432	0.020	1	2
C2H2	Acetylene	rC#C	1.203		1.223	0.020	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.186	0.020	1	2
C10H8	naphthalene	rC:C	1.410		1.430	0.020	2	3
CS	carbon monosulfide	rC#S	1.535		1.556	0.021	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.167	0.021	2	4
OCSe	Carbonyl selenide	rC=Se	1.709		1.730	0.021	1	3
PN	Phosphorus mononitride	rP#N	1.491		1.512	0.021	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.033	0.021	1	2
C10H8	Azulene	rC:C	1.484		1.505	0.021	7	8
HS-	mercapto anion	rSH	1.343		1.365	0.022	1	2
CH	Methylidyne	rCH	1.120		1.142	0.022	1	2
BH	Boron monohydride	rBH	1.232		1.255	0.022	1	2
C2	Carbon diatomic	rC=C	1.243		1.266	0.024	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.619	0.024	1	2
C10H8	Azulene	rC:C	1.377		1.401	0.024	5	7
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.720	0.024	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.459	0.024	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.297	0.025	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.589	0.025	1	2
SiC	silicon monocarbide	rCSi	1.722		1.748	0.026	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.293	0.026	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.665	0.026	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.114	0.026	2	7
P2	Phosphorus diatomic	rP#P	1.893		1.922	0.028	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.958	0.029	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.775	0.030	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.761	0.030	1	2
C3H5	Allyl radical	rCH	1.069		1.099	0.030	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.527	0.030	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.188	0.031	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.493	0.031	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.745	0.032	1	4
C2H	Ethynyl radical	rCH	1.047		1.078	0.032	1	3
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.738	0.032	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.542	0.033	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.457	0.033	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.680	0.034	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.539	0.035	2	3
PS	phosphorus sulfide	rP=S	1.900		1.935	0.035	1	2
Si2	Silicon diatomic	rSiSi	2.246		2.282	0.036	1	2
LiO	lithium oxide	rLiO	1.688		1.724	0.036	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.772	0.036	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.114	0.037	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.924	0.037	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.514	0.038	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.872	0.038	2	3
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.451	0.038	1	2
S2	Sulfur diatomic	rS=S	1.889		1.927	0.038	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.391	0.038	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.202	0.038	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.453	0.039	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.704	0.039	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.134	0.039	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.736	0.039	1	3
C3O2	Carbon suboxide	rC=C	1.251		1.290	0.039	1	2
B2	Boron diatomic	rBB	1.590		1.629	0.039	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.090	0.040	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.617	0.040	1	5
SSO	Disulfur monoxide	rS=O	1.456		1.496	0.040	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.637	0.041	1	3
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.402	0.042	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.075	0.042	1	4
SSO	Disulfur monoxide	rS=S	1.884		1.927	0.043	2	3
SO	Sulfur monoxide	rS=O	1.481		1.524	0.043	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.477	0.046	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.901	0.046	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.938	0.046	1	2
AlC	Aluminum carbide	rC=Al	1.955		2.002	0.047	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.703	0.047	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.643	0.047	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.807	0.048	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.102	0.048	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.116	0.049	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.110	0.049	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.108	0.050	1	3
HClO4	perchloric acid	rOCl	1.641	±0.002	1.691	0.050	1	3
PF5	Phosphorus pentafluoride	rPF	1.534		1.584	0.050	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.054	0.051	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.182	0.051	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.333	0.052	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.651	0.052	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.766	0.052	1	3
AlBr	Aluminum monobromide	rAlBr	2.295		2.347	0.052	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.065	0.053	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.598	0.053	1	4
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.708	0.053	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.189	0.053	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.640	0.054	1	3
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.585	0.055	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.594	0.055	1	5
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.684	0.055	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.728	0.055	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.635	0.056	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.652	0.057	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.045	0.057	1	2
SCl	sulfur monochloride	rSCl	1.975		2.033	0.058	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.462	0.058	1	4
AlN	Aluminum nitride	rN#Al	1.786		1.845	0.058	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.230	0.060	1	2
SiF	silicon monofluoride	rSiF	1.604		1.666	0.061	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.363	0.062	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.082	0.062	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.653	0.062	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.675	0.064	1	2
BrO	Bromine monoxide	rOBr	1.718		1.787	0.070	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.520	0.072	5	6
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.676	0.073	1	3
CaO	Calcium monoxide	rOCa	1.822		1.901	0.078	1	2
NaLi	lithium sodium	rLiNa	2.889		2.968	0.079	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.680	0.086	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.312	0.272	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.410	0.311	1	2

320 molecules.