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/TZVP

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.092	-0.438	5	13
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.087	-0.039	3	7
NSe	Nitrogen monoselenide	rN=Se	1.652		1.617	-0.035	1	2
C2H2O2	Ethanedial	rCH	1.132		1.103	-0.029	1	3
ScH	Scandium monohydride	rScH	1.775	±0.000	1.752	-0.023	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.094	-0.023	1	5
C4H8O2	Ethyl acetate	rCH	1.105		1.085	-0.020	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
C5H8	Ethenylcyclopropane	rCH	1.099		1.083	-0.016	1	6
B2H6	Diborane	rBH	1.200		1.185	-0.015	1	5
CH3CH2CHO	Propanal	rCH	1.103		1.089	-0.014	1	6
C5H6	Propellane	rCC	1.596	±0.005	1.582	-0.014	2	5
C2H	Ethynyl radical	rC#C	1.217		1.204	-0.013	1	2
C10H8	Azulene	rC:C	1.414		1.403	-0.011	7	9
CH2NH	Methanimine	rCH	1.103		1.092	-0.011	1	3
C8H8	cubane	rCH	1.097		1.087	-0.010	1	9
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.471	-0.009	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.096	-0.009	2	8
SiC	silicon monocarbide	rCSi	1.722		1.713	-0.009	1	2
CH2	Methylene	rCH	1.085		1.076	-0.009	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.089	-0.009	1	6
CH3NH2	methyl amine	rCN	1.471	±0.003	1.463	-0.008	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.526	-0.008	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.467	-0.008	1	2
B2H6	Diborane	rBH	1.320		1.312	-0.008	1	3
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.082	-0.008	1	3
C5H6	Propellane	rCC	1.525	±0.002	1.517	-0.008	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.083	-0.008	3	9
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.084	-0.008	2	7
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.313	-0.007	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.108	-0.007	3	10
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.083	-0.007	1	4
CH3NH2	methyl amine	rNH	1.018	±0.001	1.011	-0.007	2	6
CH3CH2CHO	Propanal	rCH	1.096		1.089	-0.007	1	5
CH3CHO	Acetaldehyde	rCH	1.114		1.108	-0.006	1	4
H2CSe	Selenoformaldehyde	rHC	1.090		1.084	-0.006	1	3
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.247	-0.006	1	2
CH3CCH	propyne	rCH	1.096		1.090	-0.006	1	5
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.259	-0.005	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.968	-0.005	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.097	-0.005	1	6
NH4+	ammonium cation	rHN	1.029	±0.000	1.024	-0.005	1	2
CH2CO	Ketene	rCH	1.083		1.077	-0.005	1	4
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.492	-0.005	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.010	-0.005	1	2
CH3NO	nitrosomethane	rCH	1.094		1.089	-0.005	1	4
C2H2O2	Ethanedial	rCC	1.526		1.522	-0.004	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.094	-0.004	2	6
C4H8O2	Ethyl acetate	rCC	1.515		1.511	-0.004	5	6
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.087	-0.004	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.089	-0.004	4	8
CH2CHCH2CH3	1-Butene	rCC	1.536		1.532	-0.004	1	2
C10H8	Azulene	rC:C	1.398		1.394	-0.004	1	3
HS+	sulfur monohydride cation	rSH	1.374		1.371	-0.004	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.090	-0.004	4	10
C4H8O2	Ethyl acetate	rCC	1.508		1.504	-0.004	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.081	-0.004	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.527	-0.004	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.088	-0.003	2	5
CH3CH2CHO	Propanal	rCC	1.509		1.506	-0.003	2	3
BH	Boron monohydride	rBH	1.232		1.229	-0.003	1	2
C3H8	Propane	rCH	1.096		1.093	-0.003	1	4
C10H8	Azulene	rC:C	1.405	±0.001	1.401	-0.003	2	9
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.412	-0.003	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.079	-0.003	2	5
CH3CHS	Thioacetaldehyde	rCH	1.090		1.087	-0.003	2	5
C4H8	cyclobutane	rCH	1.093		1.090	-0.003	1	5
F2	Fluorine diatomic	rFF	1.412		1.409	-0.003	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.089	-0.003	4	11
N3	azide radical	rNN	1.181		1.179	-0.003	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.097	-0.002	1	6
C5H8	Ethenylcyclopropane	rCC	1.475		1.473	-0.002	1	2
C3H6	Cyclopropane	rCH	1.083		1.081	-0.002	1	4
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.097	-0.002	2	6
HeH+	Helium hydride cation	rHHe	0.790		0.788	-0.002	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.222	-0.002	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.521	-0.002	1	2
C2H2	Acetylene	rCH	1.063		1.061	-0.002	1	3
C4H8	cyclobutane	rCH	1.091		1.089	-0.002	1	6
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.098	-0.002	3	8
CH2CHF	Ethene, fluoro-	rCH	1.082		1.081	-0.001	1	4
CH3NO	nitrosomethane	rCH	1.092		1.091	-0.001	1	5
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.095	-0.001	1	5
C3H4	cyclopropene	rCH	1.088		1.087	-0.001	1	6
H2	Hydrogen diatomic	rHH	0.741		0.741	-0.001	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.328	-0.001	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.524	-0.001	1	3
CH	Methylidyne	rCH	1.120		1.119	-0.001	1	2
C10H8	Azulene	rCH	1.084		1.084	-0.000	4	14
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	4	7
C3H3NO	Oxazole	rCH	1.073	±0.001	1.073	0.000	5	8
C3H3NO	Oxazole	rCO	1.357	±0.003	1.357	0.000	1	2
BeH	beryllium monohydride	rBeH	1.343		1.343	0.000	1	2
C10H8	Azulene	rCH	1.080		1.079	0.000	9	17
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	2	6
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.092	0.000	3	6
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.092	0.000	1	3
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.180	0.000	1	3
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.412	0.001	1	2
CH4	Methane	rCH	1.087	±0.001	1.088	0.001	1	2
C2H2	Acetylene	rC#C	1.203		1.203	0.001	1	2
CH3CCH	propyne	rCH	1.060		1.061	0.001	3	4
CH3Br	methyl bromide	rCH	1.082	±0.001	1.083	0.001	1	3
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.511	0.001	2	3
C3H3NO	Oxazole	rCO	1.370	±0.002	1.370	0.001	1	5
BN	boron nitride	rB=N	1.325		1.326	0.001	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.078	0.001	1	3
CH3CHS	Thioacetaldehyde	rCH	1.089		1.090	0.001	1	4
CH3CHO	Acetaldehyde	rCH	1.086		1.087	0.001	2	5
CN	Cyano radical	rC#N	1.172		1.173	0.001	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.178	0.001	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.547	0.001	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.155	0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.087	0.001	1	5
OCSe	Carbonyl selenide	rC=O	1.159		1.160	0.001	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.478	0.002	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.091	0.002	4	10
C3H4	cyclopropene	rCH	1.072		1.074	0.002	2	4
SiH3Cl	chlorosilane	rSiH	1.475		1.477	0.002	1	3
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.117	0.002	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.294	0.002	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.482	0.002	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.462	0.002	1	2
CH2CO	Ketene	rC=O	1.162		1.164	0.002	2	3
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.087	0.002	2	4
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.417	0.002	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.090	0.002	1	5
CF	Fluoromethylidyne	rCF	1.276		1.279	0.003	1	2
NO+	nitric oxide cation	rN=O	1.066		1.068	0.003	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.080	0.003	2	5
HBr+	hydrogen bromide cation	rHBr	1.448		1.451	0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.091	0.003	4	6
FO	Oxygen monofluoride	rFO	1.354		1.357	0.003	1	2
C10H8	naphthalene	rC:C	1.410		1.413	0.003	2	3
BF	Boron monofluoride	rBF	1.267	±0.000	1.270	0.003	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.101	0.003	1	2
CHONH2	formamide	rNH	1.001		1.004	0.003	3	6
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.347	0.003	2	3
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.081	0.003	3	8
HO2	Hydroperoxy radical	rOO	1.331		1.334	0.003	1	2
H2O	Water	rOH	0.958	±0.000	0.961	0.003	1	2
C3H6	Cyclopropane	rCC	1.501		1.504	0.003	1	2
C10H8	Azulene	rCH	1.081		1.085	0.003	1	11
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.757	0.003	1	2
C10H8	Azulene	rCH	1.083		1.086	0.004	5	15
OH	Hydroxyl radical	rOH	0.970		0.973	0.004	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.132	0.004	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.599	0.004	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.097	0.004	1	3
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.088	0.004	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.426	0.004	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.975	0.004	1	3
AsH3	Arsine	rAsH	1.511	±0.000	1.516	0.005	1	2
C2H3	vinyl	rCH	1.085		1.090	0.005	2	4
OCSe	Carbonyl selenide	rC=Se	1.709		1.714	0.005	1	3
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.922	0.005	1	2
OH-	hydroxide anion	rOH	0.964		0.969	0.005	1	2
CHONH2	formamide	rNH	1.001		1.006	0.005	3	5
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.198	0.006	2	4
C4H8O2	Ethyl acetate	rC=O	1.203		1.209	0.006	2	4
CH2CHCH2CH3	1-Butene	rCC	1.493		1.499	0.006	2	3
BO	boron monoxide	rB=O	1.205		1.211	0.007	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.743	0.007	1	2
HOBr	Hypobromous acid	rOH	0.961		0.968	0.007	1	2
GeH	germylidene	rGeH	1.588		1.595	0.007	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.504	0.007	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.352	0.007	2	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.467	0.007	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.469	0.008	1	4
PH	phosphorus monohydride	rPH	1.422		1.430	0.008	1	2
HS	Mercapto radical	rSH	1.341		1.349	0.008	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.512	0.008	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.704	0.009	1	3
HS-	mercapto anion	rSH	1.343		1.352	0.009	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.284	0.009	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.685	0.009	1	2
SiH	Silylidyne	rSiH	1.520		1.529	0.009	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.126	0.009	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.620	0.009	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.096	0.010	2	8
HCl+	hydrogen chloride cation	rHCl	1.315		1.324	0.010	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.702	0.010	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.418	0.011	2	3
C10H8	Azulene	rC:C	1.377		1.388	0.011	5	7
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.525	0.011	1	3
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.564	0.011	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.339	0.011	1	3
O2	Oxygen diatomic	rO=O	1.208		1.219	0.011	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.362	0.011	1	4
CrH	Chromium hydride	rHCr	1.655	±0.001	1.666	0.011	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.685	0.012	1	2
C10H8	Azulene	rC:C	1.484		1.497	0.013	7	8
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.091	0.013	1	2
C2	Carbon diatomic	rC=C	1.243		1.256	0.013	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.660	0.013	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.595	0.014	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.956	0.014	1	2
MgH	magnesium monohydride	rMgH	1.730		1.745	0.015	1	2
C2H	Ethynyl radical	rCH	1.047		1.063	0.016	1	3
C3H5	Allyl radical	rCH	1.069		1.085	0.016	1	2
B2	Boron diatomic	rBB	1.590		1.607	0.017	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.276	0.018	1	2
HNO3	Nitric acid	rNO	1.406		1.424	0.018	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.944	0.019	1	4
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.616	0.020	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.166	0.020	2	4
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.787	0.020	1	4
C3O2	Carbon suboxide	rC=C	1.251		1.272	0.021	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.513	0.022	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.956	0.022	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.458	0.023	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.600	0.023	1	5
C5H8O	Cyclopentanone	rCC	1.504		1.527	0.023	2	3
GeO	Germanium monoxide	rOGe	1.625		1.648	0.023	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.036	0.024	1	2
BrO	Bromine monoxide	rOBr	1.718		1.742	0.024	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.858	0.024	2	3
P2	Phosphorus diatomic	rP#P	1.893		1.918	0.024	1	2
PS	phosphorus sulfide	rP=S	1.900		1.924	0.024	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.954	0.025	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.297	0.025	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.632	0.025	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.981	0.026	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.692	0.026	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.757	0.026	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.451	0.027	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.666	0.027	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.802	0.028	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.490	0.028	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.538	0.028	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.883	0.028	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.389	0.028	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.955	0.029	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.726	0.029	1	3
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.110	0.029	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.775	0.030	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.766	0.030	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.081	0.030	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.808	0.031	1	4
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.052	0.032	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.202	0.032	1	2
LiO	lithium oxide	rLiO	1.688		1.720	0.032	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.065	0.032	1	4
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.190	0.033	1	2
NaLi	lithium sodium	rLiNa	2.889		2.922	0.033	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.792	0.033	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.164	0.034	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.198	0.034	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.130	0.034	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.629	0.035	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.690	0.035	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.570	0.036	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.202	0.036	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.601	0.037	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.637	0.037	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.099	0.038	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.391	0.038	1	2
SiF	silicon monofluoride	rSiF	1.604		1.643	0.039	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.106	0.039	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.618	0.039	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.668	0.040	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.508	0.041	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.631	0.041	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.336	0.042	1	2
S2	Sulfur diatomic	rS=S	1.889		1.931	0.042	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.573	0.043	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.654	0.043	1	2
SO	Sulfur monoxide	rS=O	1.481		1.524	0.043	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.640	0.044	1	3
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.590	0.045	1	4
Br2	Bromine diatomic	rBrBr	2.281		2.327	0.046	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.478	0.047	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.184	0.048	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.504	0.048	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.695	0.049	1	2
SCl	sulfur monochloride	rSCl	1.975		2.025	0.050	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.936	0.051	2	3
CFCl	chlorofluoromethylene	rCCl	1.714		1.766	0.052	1	3
Cl2+	chlorine diatomic cation	rClCl	1.892		1.944	0.053	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.592	0.053	1	5
Cl2	Chlorine diatomic	rClCl	1.988		2.041	0.054	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.112	0.054	1	3
C4H8O2	Ethyl acetate	rCO	1.448		1.511	0.063	5	6
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.794	0.081	1	4
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.704	0.101	1	3
KH	Potassium hydride	rKH	2.243	±0.001	2.349	0.106	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.504	0.203	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.797	0.203	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.284	0.244	1	3
CaO	Calcium monoxide	rOCa	1.822		2.126	0.304	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.412	0.313	1	2

292 molecules.