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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP/6-311G*

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.093	-0.437	5	13
ScH	Scandium monohydride	rScH	1.775	±0.000	1.731	-0.044	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.088	-0.038	3	7
NSe	Nitrogen monoselenide	rN=Se	1.652		1.619	-0.033	1	2
C2H2O2	Ethanedial	rCH	1.132		1.106	-0.026	1	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.096	-0.021	1	5
C4H8O2	Ethyl acetate	rCH	1.105		1.087	-0.018	1	7
LiOH	lithium hydroxide	rOH	0.969		0.951	-0.018	1	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.312	-0.017	1	4
SiC	silicon monocarbide	rCSi	1.722		1.706	-0.016	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.085	-0.014	1	6
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.467	-0.013	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.090	-0.013	1	6
B2H6	Diborane	rBH	1.200		1.187	-0.013	1	5
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.253	-0.012	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.570	-0.012	1	2
C2H	Ethynyl radical	rC#C	1.217		1.206	-0.010	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.311	-0.009	1	2
C10H8	Azulene	rC:C	1.414		1.405	-0.009	7	9
LiNH2	lithium amide	rLiN	1.736	±0.003	1.728	-0.008	1	2
CH2NH	Methanimine	rCH	1.103		1.095	-0.008	1	3
HeH+	Helium hydride cation	rHHe	0.790		0.782	-0.008	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.007	-0.008	1	2
C8H8	cubane	rCH	1.097		1.089	-0.008	1	9
CH3CH2CHO	Propanal	rCH	1.105		1.097	-0.008	2	8
HS+	sulfur monohydride cation	rSH	1.374		1.367	-0.007	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.091	-0.007	1	6
NH4+	ammonium cation	rHN	1.029	±0.000	1.022	-0.007	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.464	-0.007	1	2
CH2	Methylene	rCH	1.085		1.078	-0.007	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.967	-0.007	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.084	-0.006	1	3
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.409	-0.006	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.085	-0.006	3	9
CH3NH2	methyl amine	rNH	1.018	±0.001	1.013	-0.005	2	6
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.541	-0.005	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.087	-0.005	2	7
HO2	Hydroperoxy radical	rOO	1.331		1.325	-0.005	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.091	-0.005	1	5
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.085	-0.005	1	4
C5H6	Propellane	rCC	1.596	±0.005	1.591	-0.005	2	5
FO	Oxygen monofluoride	rFO	1.354		1.349	-0.005	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.521	-0.004	1	2
CH3CCH	propyne	rCH	1.096		1.092	-0.004	1	5
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.521	-0.004	1	3
H2CSe	Selenoformaldehyde	rHC	1.090		1.086	-0.004	1	3
CH3CH2CHO	Propanal	rCH	1.115		1.111	-0.004	3	10
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.087	-0.004	1	2
CH3NO	nitrosomethane	rCH	1.094		1.090	-0.004	1	4
B2H6	Diborane	rBH	1.320		1.317	-0.003	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.111	-0.003	1	4
CH2CO	Ketene	rCH	1.083		1.079	-0.003	1	4
CH3CHS	Thioacetaldehyde	rCH	1.098		1.095	-0.003	2	6
NaF	sodium fluoride	rNaF	1.926	±0.000	1.923	-0.003	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.099	-0.003	1	6
C2H2O2	Ethanedial	rCC	1.526		1.523	-0.003	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.561	-0.002	1	2
H2	Hydrogen diatomic	rHH	0.741		0.739	-0.002	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.091	-0.002	4	8
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.092	-0.002	4	10
C4H8O2	Ethyl acetate	rCC	1.515		1.513	-0.002	5	6
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.409	-0.002	1	2
LiO	lithium oxide	rLiO	1.688		1.686	-0.002	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.083	-0.002	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.534	-0.002	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.251	-0.002	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.088	-0.002	2	5
SiH3Cl	chlorosilane	rSiH	1.475		1.473	-0.001	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.090	-0.001	2	5
C3H8	Propane	rCH	1.096		1.095	-0.001	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.091	-0.001	4	11
CrH	Chromium hydride	rHCr	1.655	±0.001	1.654	-0.001	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.081	-0.001	2	5
C4H8	cyclobutane	rCH	1.093		1.092	-0.001	1	5
CH3CH2CH2CH3	Butane	rCC	1.531		1.530	-0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.098	-0.001	1	6
C3H3NO	Oxazole	rCO	1.357	±0.003	1.357	-0.001	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.098	-0.001	2	6
C4H8O2	Ethyl acetate	rCC	1.508		1.507	-0.001	1	2
C10H8	Azulene	rC:C	1.398		1.397	-0.001	1	3
SiH3F	monofluorosilane	rSiH	1.476		1.475	-0.001	1	3
C3H3NO	Oxazole	rCO	1.370	±0.002	1.369	-0.001	1	5
F2	Fluorine diatomic	rFF	1.412		1.412	0.000	1	2
C3H6	Cyclopropane	rCH	1.083		1.083	0.000	1	4
SiH4	Silane	rSiH	1.480	±0.000	1.480	0.000	1	2
CH3NO	nitrosomethane	rCH	1.092		1.092	0.000	1	5
C10H8	Azulene	rC:C	1.405	±0.001	1.404	0.000	2	9
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.021	0.000	1	2
C2H2	Acetylene	rCH	1.063		1.063	0.000	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.100	0.000	3	8
BN	boron nitride	rB=N	1.325		1.325	0.000	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.523	0.000	1	2
C4H8	cyclobutane	rCH	1.091		1.091	0.000	1	6
BF	Boron monofluoride	rBF	1.267	±0.000	1.267	0.000	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.160	0.001	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.476	0.001	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.510	0.001	2	3
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.225	0.001	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.083	0.001	1	4
N3	azide radical	rNN	1.181		1.182	0.001	1	2
H2O	Water	rOH	0.958	±0.000	0.959	0.001	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.330	0.001	1	2
C2H5I	Ethyl iodide	rHC	1.093		1.094	0.001	2	6
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.093	0.001	3	6
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.098	0.002	1	5
CF	Fluoromethylidyne	rCF	1.276		1.278	0.002	1	2
C3H4	cyclopropene	rCH	1.088		1.090	0.002	1	6
CH4	Methane	rCH	1.087	±0.001	1.089	0.002	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.597	0.002	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.155	0.002	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.972	0.002	1	3
OH	Hydroxyl radical	rOH	0.970		0.972	0.002	1	2
C10H8	Azulene	rCH	1.084		1.086	0.002	4	14
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.182	0.002	1	3
C2H2+	acetylene cation	rCH	1.077	±0.005	1.079	0.002	1	3
C3H3NO	Oxazole	rCH	1.073	±0.001	1.075	0.002	5	8
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.117	0.002	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.077	0.002	2	6
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.094	0.002	1	3
CH	Methylidyne	rCH	1.120		1.122	0.002	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.078	0.002	4	7
BO	boron monoxide	rB=O	1.205		1.207	0.003	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.085	0.003	1	3
CH3CHO	Acetaldehyde	rCH	1.086		1.089	0.003	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.089	0.003	1	5
C10H8	Azulene	rCH	1.080		1.082	0.003	9	17
C2H2	Acetylene	rC#C	1.203		1.205	0.003	1	2
BH	Boron monohydride	rBH	1.232		1.235	0.003	1	2
CH3CCH	propyne	rCH	1.060		1.063	0.003	3	4
CH2CO	Ketene	rC=O	1.162		1.165	0.003	2	3
SiH+	silicon monohydride cation	rSiH	1.504		1.507	0.003	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.092	0.003	4	10
CH3CHS	Thioacetaldehyde	rCH	1.089		1.092	0.003	1	4
CN-	cyanide anion	rC#N	1.177	±0.004	1.180	0.003	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.920	0.003	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.089	0.004	2	4
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.514	0.004	2	3
NO+	nitric oxide cation	rN=O	1.066		1.069	0.004	1	2
BeH	beryllium monohydride	rBeH	1.343		1.346	0.004	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.132	0.004	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.296	0.004	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.464	0.004	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.092	0.004	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.092	0.004	4	6
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.501	0.004	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.539	0.004	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.208	0.005	2	4
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.165	0.005	2	3
C3H4	cyclopropene	rCH	1.072		1.077	0.005	2	4
CN	Cyano radical	rC#N	1.172		1.177	0.005	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.082	0.005	2	5
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.349	0.005	2	3
SiH2F2	difluorosilane	rSiH	1.462		1.467	0.005	1	4
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.083	0.005	3	8
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.090	0.006	1	2
HOBr	Hypobromous acid	rOH	0.961		0.967	0.006	1	2
C10H8	Azulene	rCH	1.081		1.087	0.006	1	11
H2CS	Thioformaldehyde	rC=S	1.611		1.617	0.006	1	2
HNO3	Nitric acid	rNO	1.406		1.412	0.006	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.503	0.006	1	2
C10H8	Azulene	rCH	1.083		1.088	0.006	5	15
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.759	0.006	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.198	0.006	2	4
C10H8	naphthalene	rC:C	1.410		1.416	0.006	2	3
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.177	0.006	1	2
PH	phosphorus monohydride	rPH	1.422		1.429	0.006	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.104	0.006	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.099	0.006	1	3
O2+	diatomic oxygen cation	rOO	1.116		1.123	0.007	1	2
O2	Oxygen diatomic	rO=O	1.208		1.214	0.007	1	2
C3H6	Cyclopropane	rCC	1.501		1.508	0.007	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.482	0.007	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.352	0.007	2	3
C2H3	vinyl	rCH	1.085		1.092	0.007	2	4
SiH	Silylidyne	rSiH	1.520		1.528	0.007	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.322	0.008	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.415	0.008	2	3
KH	Potassium hydride	rKH	2.243	±0.001	2.250	0.008	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.359	0.008	1	4
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.086	0.008	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.562	0.009	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.502	0.009	2	3
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.338	0.009	1	3
HS	Mercapto radical	rSH	1.341		1.351	0.010	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.719	0.010	1	3
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.658	0.011	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.707	0.012	1	3
CH3CH2OH	Ethanol	rCH	1.086		1.098	0.012	2	8
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.287	0.013	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.462	0.013	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.475	0.013	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.706	0.013	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.504	0.014	1	2
C10H8	Azulene	rC:C	1.377		1.391	0.014	5	7
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.690	0.014	1	2
OH-	hydroxide anion	rOH	0.964		0.978	0.014	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.956	0.014	1	2
C10H8	Azulene	rC:C	1.484		1.499	0.015	7	8
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.782	0.015	1	4
HS-	mercapto anion	rSH	1.343		1.358	0.015	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.689	0.016	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.526	0.016	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.593	0.016	1	5
AlC	Aluminum carbide	rC=Al	1.955		1.971	0.016	1	2
PS	phosphorus sulfide	rP=S	1.900		1.916	0.016	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.082	0.016	1	4
P2	Phosphorus diatomic	rP#P	1.893		1.910	0.016	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.484	0.017	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.477	0.017	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.431	0.017	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.009	0.017	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.319	0.017	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.527	0.018	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.947	0.018	1	2
GeH	germylidene	rGeH	1.588		1.606	0.018	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.276	0.018	1	2
C2	Carbon diatomic	rC=C	1.243		1.260	0.018	1	2
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.410	0.018	1	2
C2H	Ethynyl radical	rCH	1.047		1.065	0.018	1	3
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.943	0.018	1	4
C3H5	Allyl radical	rCH	1.069		1.087	0.018	1	2
MgH	magnesium monohydride	rMgH	1.730		1.748	0.019	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.954	0.020	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.875	0.020	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.053	0.020	1	4
C3O2	Carbon suboxide	rC=O	1.146		1.166	0.020	2	4
SiH3Cl	chlorosilane	rSiCl	2.051		2.070	0.020	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.535	0.020	1	3
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.382	0.021	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.798	0.021	1	4
SO+	sulfur monoxide cation	rO=S	1.424		1.445	0.021	1	2
B2	Boron diatomic	rBB	1.590		1.612	0.022	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.618	0.022	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.617	0.023	1	2
NaLi	lithium sodium	rLiNa	2.889		2.913	0.024	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.275	0.024	1	2
GeO	Germanium monoxide	rOGe	1.625		1.650	0.025	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.121	0.025	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.800	0.025	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.038	0.026	1	2
SiF	silicon monofluoride	rSiF	1.604		1.630	0.026	1	2
HI+	Hydrogen iodide cation	rHI	1.632	±0.000	1.658	0.026	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.157	0.027	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.448	0.027	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.531	0.027	2	3
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.635	0.028	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.619	0.029	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.563	0.029	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.301	0.029	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.609	0.029	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.091	0.030	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.684	0.030	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.624	0.030	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.466	0.031	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.462	0.031	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.327	0.032	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.729	0.032	1	3
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.099	0.032	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.866	0.032	2	3
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.672	0.032	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.190	0.033	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.490	0.034	1	2
SO	Sulfur monoxide	rS=O	1.481		1.516	0.035	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.634	0.035	1	2
S2	Sulfur diatomic	rS=S	1.889		1.925	0.036	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.773	0.037	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.768	0.038	1	2
BrO	Bromine monoxide	rOBr	1.718		1.756	0.038	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.205	0.039	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.635	0.039	1	3
Br2	Bromine diatomic	rBrBr	2.281		2.321	0.040	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.586	0.041	1	4
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.687	0.041	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.205	0.041	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.652	0.041	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.927	0.042	2	3
GeF	Germanium monofluoride	rFGe	1.745		1.788	0.043	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.708	0.043	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.182	0.046	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.399	0.047	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.806	0.047	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.678	0.049	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.589	0.050	1	5
SCl	sulfur monochloride	rSCl	1.975		2.025	0.050	1	2
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.519	0.050	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.943	0.051	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.768	0.054	1	3
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.113	0.055	1	3
CaO	Calcium monoxide	rOCa	1.822		1.878	0.056	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.044	0.056	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.587	0.057	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.380	0.059	1	2
IF	Iodine monofluoride	rFI	1.910		1.970	0.060	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.513	0.065	5	6
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.786	0.073	1	4
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.156	0.075	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.709	0.106	1	3
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.273	0.233	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.409	0.310	1	2

299 molecules.