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 B3LYPultrafine/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	1.734	-0.041	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.089	-0.037	3	7
C2H2O2	Ethanedial	rCH	1.132		1.109	-0.023	1	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.097	-0.020	1	5
C5H6	Propellane	rCC	1.596	±0.005	1.579	-0.017	2	5
C4H8O2	Ethyl acetate	rCH	1.105		1.088	-0.017	1	7
LiOH	lithium hydroxide	rOH	0.969		0.953	-0.016	1	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.314	-0.015	1	4
C5H8	Ethenylcyclopropane	rCH	1.099		1.086	-0.013	1	6
LiOH	lithium hydroxide	rLiO	1.582		1.569	-0.013	1	2
B2H6	Diborane	rBH	1.200		1.188	-0.012	1	5
CH3CH2CHO	Propanal	rCH	1.103		1.092	-0.011	1	6
LiNH2	lithium amide	rLiN	1.736	±0.003	1.725	-0.011	1	2
C10H8	Azulene	rC:C	1.414		1.404	-0.010	7	9
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.255	-0.009	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.471	-0.009	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.917	-0.009	1	2
C8H8	cubane	rCH	1.097		1.090	-0.007	1	9
CH3NH2	methyl amine	rCN	1.471	±0.003	1.465	-0.006	1	2
CN	Cyano radical	rC#N	1.172		1.166	-0.006	1	2
BN	boron nitride	rB=N	1.325		1.319	-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
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.409	-0.006	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.099	-0.006	2	8
C5H6	Propellane	rCC	1.525	±0.002	1.519	-0.006	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.148	-0.005	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.093	-0.005	1	6
CH2NH	Methanimine	rCH	1.103		1.098	-0.005	1	3
OCSe	Carbonyl selenide	rC=O	1.159		1.154	-0.005	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.297	-0.005	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.110	-0.005	1	2
F2	Fluorine diatomic	rFF	1.412		1.407	-0.005	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.024	-0.004	1	2
CH2	Methylene	rCH	1.085		1.081	-0.004	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.560	-0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.087	-0.004	3	9
CN-	cyanide anion	rC#N	1.177	±0.004	1.173	-0.004	1	2
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.156	-0.004	2	3
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.969	-0.004	1	2
C2H2	Acetylene	rC#C	1.203		1.199	-0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.088	-0.004	2	7
CH3CH2CHO	Propanal	rCH	1.096		1.092	-0.004	1	5
HO2	Hydroperoxy radical	rOO	1.331		1.327	-0.004	1	2
LiO	lithium oxide	rLiO	1.688		1.685	-0.004	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.317	-0.004	1	2
FO	Oxygen monofluoride	rFO	1.354		1.351	-0.003	1	2
N3	azide radical	rNN	1.181		1.178	-0.003	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.015	-0.003	2	6
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.221	-0.003	1	2
BO	boron monoxide	rB=O	1.205		1.201	-0.003	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.087	-0.003	1	3
C10H8	Azulene	rC:C	1.398		1.396	-0.002	1	3
B2H6	Diborane	rBH	1.320		1.318	-0.002	1	3
CH3CCH	propyne	rCH	1.096		1.094	-0.002	1	5
N2	Nitrogen diatomic	rN#N	1.098		1.095	-0.002	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.178	-0.002	1	3
CH3NO	nitrosomethane	rCH	1.094		1.092	-0.002	1	4
O2	Oxygen diatomic	rO=O	1.208		1.206	-0.002	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.403	-0.002	2	9
PN	Phosphorus mononitride	rP#N	1.491		1.489	-0.002	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.356	-0.002	1	2
CH2CO	Ketene	rCH	1.083		1.081	-0.001	1	4
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.410	-0.001	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.127	-0.001	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.090	-0.001	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.084	-0.001	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.114	-0.001	3	10
CH3CHS	Thioacetaldehyde	rCH	1.098		1.097	-0.001	2	6
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.092	-0.001	4	8
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.093	-0.001	4	10
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.090	-0.001	2	5
C4H8O2	Ethyl acetate	rCC	1.515		1.514	-0.001	5	6
CH3CHS	Thioacetaldehyde	rCH	1.090		1.089	-0.001	2	5
CH2CO	Ketene	rC=O	1.162		1.162	0.000	2	3
C3H3NO	Oxazole	rCO	1.370	±0.002	1.369	0.000	1	5
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.102	0.000	1	6
HeH+	Helium hydride cation	rHHe	0.790		0.790	0.000	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.114	0.000	1	4
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.595	0.000	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.267	0.000	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.374	0.000	1	2
C4H8	cyclobutane	rCH	1.093		1.093	0.000	1	5
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.497	0.000	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.329	0.000	1	2
C3H8	Propane	rCH	1.096		1.096	0.000	1	4
H2	Hydrogen diatomic	rHH	0.741		0.742	0.000	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.092	0.000	4	11
CH2CHCH2CH3	1-Butene	rCC	1.536		1.536	0.000	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.243	0.000	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.082	0.001	2	5
HF+	hydrogen fluoride cation	rHF	1.014		1.015	0.001	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.476	0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.100	0.001	1	6
C4H8O2	Ethyl acetate	rCC	1.508		1.509	0.001	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.100	0.001	2	6
C3H6	Cyclopropane	rCH	1.083		1.084	0.001	1	4
C2H2O2	Ethanedial	rCC	1.526		1.527	0.001	1	2
C2H2	Acetylene	rCH	1.063		1.065	0.001	1	3
CH3CH2CH2CH3	Butane	rCC	1.531		1.532	0.001	1	2
C4H8	cyclobutane	rCH	1.091		1.093	0.002	1	6
CH3CH2CHO	Propanal	rCC	1.509		1.511	0.002	2	3
C4H8O2	Ethyl acetate	rC=O	1.203		1.205	0.002	2	4
CrH	Chromium hydride	rHCr	1.655	±0.001	1.657	0.002	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.525	0.002	1	2
CH3NO	nitrosomethane	rCH	1.092		1.094	0.002	1	5
NaLi	lithium sodium	rLiNa	2.889		2.891	0.002	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.755	0.002	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.102	0.002	3	8
CH2CHF	Ethene, fluoro-	rCH	1.082		1.084	0.002	1	4
C10H8	Azulene	rCH	1.084		1.087	0.003	4	14
SiH3Cl	chlorosilane	rSiH	1.475		1.477	0.003	1	3
CF	Fluoromethylidyne	rCF	1.276		1.279	0.003	1	2
C10H8	Azulene	rCH	1.080		1.082	0.003	9	17
C3H3NO	Oxazole	rCH	1.073	±0.001	1.076	0.003	5	8
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.095	0.003	3	6
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.099	0.003	1	5
C3H3NO	Oxazole	rCH	1.075	±0.001	1.078	0.003	2	6
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.528	0.003	1	3
C2H5I	Ethyl iodide	rHC	1.093		1.096	0.003	2	6
C2H2+	acetylene cation	rCH	1.077	±0.005	1.080	0.003	1	3
CH4	Methane	rCH	1.087	±0.001	1.091	0.004	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.483	0.004	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.086	0.004	1	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.079	0.004	4	7
SiH3F	monofluorosilane	rSiH	1.476		1.480	0.004	1	3
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.024	0.004	1	2
CH3CCH	propyne	rCH	1.060		1.064	0.004	3	4
BeH	beryllium monohydride	rBeH	1.343		1.346	0.004	1	2
C3H4	cyclopropene	rCH	1.088		1.092	0.004	1	6
H2CS	Thioformaldehyde	rC=S	1.611		1.615	0.004	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.096	0.004	1	3
CH3CHO	Acetaldehyde	rCH	1.086		1.090	0.004	2	5
NSe	Nitrogen monoselenide	rN=Se	1.652		1.656	0.004	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.093	0.004	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.090	0.004	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.093	0.004	4	10
H2O	Water	rOH	0.958	±0.000	0.963	0.005	1	2
CaO	Calcium monoxide	rOCa	1.822		1.827	0.005	1	2
C10H8	naphthalene	rC:C	1.410		1.415	0.005	2	3
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.090	0.005	2	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
HO2	Hydroperoxy radical	rOH	0.971		0.976	0.006	1	3
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.559	0.006	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.682	0.006	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.516	0.006	2	3
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.177	0.006	1	2
C3H4	cyclopropene	rCH	1.072		1.078	0.006	2	4
C10H8	Azulene	rCH	1.083		1.089	0.006	5	15
CH2CHF	Ethene, fluoro-	rCH	1.077		1.083	0.006	2	5
C10H8	Azulene	rCH	1.081		1.088	0.006	1	11
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.085	0.007	3	8
C4H8O2	Ethyl acetate	rCO	1.345		1.352	0.007	2	3
C3H6	Cyclopropane	rCC	1.501		1.508	0.007	1	2
BH	Boron monohydride	rBH	1.232		1.239	0.007	1	2
OH	Hydroxyl radical	rOH	0.970		0.977	0.007	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.925	0.008	1	2
CH	Methylidyne	rCH	1.120		1.128	0.008	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.703	0.008	1	3
HNO3	Nitric acid	rNO	1.406		1.414	0.008	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.092	0.008	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.701	0.009	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.543	0.009	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.471	0.009	1	2
C2	Carbon diatomic	rC=C	1.243		1.251	0.009	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.102	0.009	1	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.469	0.009	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.316	0.009	1	2
GeO	Germanium monoxide	rOGe	1.625		1.634	0.009	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.416	0.009	2	3
C2H3	vinyl	rCH	1.085		1.095	0.010	2	4
SiH2F2	difluorosilane	rSiH	1.462		1.471	0.010	1	4
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.477	0.010	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.503	0.010	2	3
OCSe	Carbonyl selenide	rC=Se	1.709		1.719	0.010	1	3
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.520	0.010	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.486	0.011	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.362	0.011	1	4
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.303	0.011	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.515	0.011	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.356	0.012	2	3
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.509	0.012	1	2
PH	phosphorus monohydride	rPH	1.422		1.435	0.012	1	2
C10H8	Azulene	rC:C	1.377		1.390	0.012	5	7
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.341	0.012	1	3
SO+	sulfur monoxide cation	rO=S	1.424		1.436	0.012	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.091	0.014	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.100	0.014	2	8
HCl+	hydrogen chloride cation	rHCl	1.315		1.329	0.014	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.161	0.015	2	4
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.622	0.015	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.273	0.015	1	2
C10H8	Azulene	rC:C	1.484		1.499	0.015	7	8
SiH	Silylidyne	rSiH	1.520		1.535	0.015	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.663	0.016	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.492	0.016	1	2
HS	Mercapto radical	rSH	1.341		1.357	0.016	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.083	0.017	1	4
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.409	0.017	1	2
PS	phosphorus sulfide	rP=S	1.900		1.917	0.017	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.292	0.018	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.947	0.018	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.467	0.019	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.530	0.019	1	2
OH-	hydroxide anion	rOH	0.964		0.984	0.020	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.975	0.020	1	2
HS-	mercapto anion	rSH	1.343		1.363	0.020	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.613	0.020	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.480	0.020	1	2
C3H5	Allyl radical	rCH	1.069		1.089	0.020	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.013	0.021	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.273	0.022	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.599	0.022	1	5
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.877	0.022	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.436	0.022	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.537	0.022	1	3
GeH	germylidene	rGeH	1.588		1.611	0.023	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.035	0.023	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.965	0.023	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.662	0.023	1	2
MgH	magnesium monohydride	rMgH	1.730		1.753	0.023	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.791	0.024	1	4
SSO	Disulfur monoxide	rS=O	1.456		1.481	0.025	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.386	0.025	1	2
B2	Boron diatomic	rBB	1.590		1.616	0.026	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.621	0.026	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.952	0.027	1	4
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.700	0.027	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.802	0.027	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.463	0.028	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.533	0.029	2	3
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.963	0.029	1	2
HI+	Hydrogen iodide cation	rHI	1.632	±0.000	1.662	0.030	1	2
SiF	silicon monofluoride	rSiF	1.604		1.634	0.030	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.626	0.030	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.081	0.030	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.452	0.030	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.064	0.031	1	4
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.762	0.031	1	2
SO	Sulfur monoxide	rS=O	1.481		1.512	0.031	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.809	0.032	1	4
GeF	Germanium monofluoride	rFGe	1.745		1.778	0.033	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.464	0.033	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.129	0.033	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.624	0.034	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.689	0.034	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.200	0.034	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.614	0.035	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.569	0.035	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.701	0.035	1	2
S2	Sulfur diatomic	rS=S	1.889		1.927	0.038	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.638	0.038	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.923	0.038	2	3
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.736	0.039	1	3
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.776	0.040	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.104	0.042	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.315	0.043	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.201	0.044	1	2
BrO	Bromine monoxide	rOBr	1.718		1.764	0.046	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.341	0.047	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.114	0.047	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.643	0.047	1	3
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.659	0.048	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.694	0.048	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.594	0.049	1	4
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.809	0.050	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.333	0.052	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.216	0.052	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.681	0.053	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.946	0.055	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.408	0.055	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.194	0.058	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.598	0.059	1	5
SCl	sulfur monochloride	rSCl	1.975		2.035	0.060	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.591	0.061	1	2
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.532	0.063	1	2
IF	Iodine monofluoride	rFI	1.910		1.974	0.064	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.514	0.066	5	6
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.126	0.067	1	3
Cl2	Chlorine diatomic	rClCl	1.988		2.056	0.068	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.783	0.069	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.782	0.069	1	4
ICl	Iodine monochloride	rClI	2.321	±0.000	2.391	0.070	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.703	0.100	1	3
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.196	0.115	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.409	0.310	1	2

288 molecules.