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 TPSSh/cc-pVDZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.103	-0.427	5	13
CaC	Calcium monocarbide	rC#Ca	2.302		2.266	-0.036	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.235	-0.029	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.097	-0.029	3	7
CaH	Calcium monohydride	rCaH	2.003	±0.000	1.984	-0.019	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.757	-0.018	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.908	-0.018	1	2
C2H2O2	Ethanedial	rCH	1.132		1.117	-0.015	1	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.106	-0.011	1	5
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.319	-0.010	1	4
C4H8O2	Ethyl acetate	rCH	1.105		1.096	-0.009	1	7
C5H6	Propellane	rCC	1.596	±0.005	1.589	-0.007	2	5
LiOH	lithium hydroxide	rOH	0.969		0.962	-0.007	1	3
C10H8	Azulene	rC:C	1.414		1.409	-0.005	7	9
C5H8	Ethenylcyclopropane	rCH	1.099		1.094	-0.005	1	6
C5H6	Propellane	rCC	1.525	±0.002	1.521	-0.004	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.467	-0.004	1	2
C2H2O2	Ethanedial	rCC	1.526		1.523	-0.003	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.101	-0.002	1	6
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.413	-0.002	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.114	-0.002	1	2
B2H6	Diborane	rBH	1.200		1.199	-0.001	1	5
C2H	Ethynyl radical	rC#C	1.217		1.217	0.000	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.515	0.000	5	6
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.754	0.001	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.537	0.001	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.509	0.001	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.498	0.001	1	2
C8H8	cubane	rCH	1.097		1.098	0.001	1	9
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.482	0.002	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.372	0.002	1	5
CH3CH2CHO	Propanal	rCC	1.509		1.511	0.002	2	3
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.413	0.002	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.533	0.002	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.525	0.002	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.108	0.003	2	8
C5H8	Ethenylcyclopropane	rCC	1.475		1.478	0.003	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.032	0.003	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.793	0.003	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.360	0.003	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.324	0.003	1	2
CH2NH	Methanimine	rCH	1.103		1.106	0.003	1	3
C10H8	Azulene	rC:C	1.405	±0.001	1.408	0.003	2	9
C10H8	Azulene	rC:C	1.398		1.401	0.003	1	3
HO2	Hydroperoxy radical	rOO	1.331		1.334	0.003	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.101	0.003	1	6
F2	Fluorine diatomic	rFF	1.412		1.415	0.004	1	2
CaO	Calcium monoxide	rOCa	1.822		1.826	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.095	0.004	3	9
NO+	nitric oxide cation	rN=O	1.066		1.070	0.004	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.158	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.096	0.004	2	7
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.480	0.005	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.101	0.005	1	5
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.185	0.005	1	3
O2	Oxygen diatomic	rO=O	1.208		1.212	0.005	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.599	0.005	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.540	0.005	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.258	0.005	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.660	0.005	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.979	0.005	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.516	0.006	2	3
CH3CCH	propyne	rCH	1.096		1.102	0.006	1	5
FO	Oxygen monofluoride	rFO	1.354		1.360	0.006	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.165	0.006	1	2
CH2	Methylene	rCH	1.085		1.091	0.006	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.441	0.006	1	2
CH2CO	Ketene	rCH	1.083		1.089	0.007	1	4
CH3NO	nitrosomethane	rCH	1.094		1.101	0.007	1	4
N3	azide radical	rNN	1.181		1.188	0.007	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.743	0.007	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.381	0.007	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.122	0.007	1	2
CN	Cyano radical	rC#N	1.172		1.179	0.007	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.025	0.007	2	6
CH3CH2CHO	Propanal	rCH	1.115		1.122	0.007	3	10
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.100	0.007	4	8
CH3CHS	Thioacetaldehyde	rCH	1.098		1.106	0.008	2	6
LiOH	lithium hydroxide	rLiO	1.582		1.589	0.008	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.337	0.008	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.102	0.008	4	10
H2CSe	Selenoformaldehyde	rHC	1.090		1.098	0.008	1	3
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.090	0.008	2	5
CH3CHS	Thioacetaldehyde	rCH	1.090		1.098	0.008	2	5
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.099	0.008	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.023	0.008	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.111	0.009	1	6
C4H8	cyclobutane	rCH	1.093		1.102	0.009	1	5
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.100	0.009	2	5
CH3CHO	Acetaldehyde	rCH	1.114		1.123	0.009	1	4
C3H6	Cyclopropane	rCC	1.501		1.510	0.009	1	2
C10H8	naphthalene	rC:C	1.410		1.419	0.009	2	3
C3H8	Propane	rCH	1.096		1.105	0.009	1	4
BN	boron nitride	rB=N	1.325		1.334	0.009	1	2
C2H2	Acetylene	rCH	1.063		1.072	0.009	1	3
C2H2	Acetylene	rC#C	1.203		1.212	0.009	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.101	0.009	4	11
OCSe	Carbonyl selenide	rC=Se	1.709		1.718	0.009	1	3
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.094	0.009	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.704	0.009	1	3
C10H8	Azulene	rCH	1.084		1.093	0.009	4	14
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.234	0.009	1	2
C3H6	Cyclopropane	rCH	1.083		1.093	0.010	1	4
CH2CO	Ketene	rC=O	1.162		1.172	0.010	2	3
C10H8	Azulene	rCH	1.080		1.089	0.010	9	17
BO	boron monoxide	rB=O	1.205		1.214	0.010	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.108	0.010	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.702	0.010	1	2
C4H8	cyclobutane	rCH	1.091		1.101	0.010	1	6
CO	Carbon monoxide	rC#O	1.128	±0.000	1.138	0.010	1	2
CH3NO	nitrosomethane	rCH	1.092		1.102	0.010	1	5
H2CS	Thioformaldehyde	rC=S	1.611		1.621	0.010	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.110	0.011	1	6
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.110	0.011	2	6
C4H8O2	Ethyl acetate	rC=O	1.203		1.214	0.011	2	4
CH2CHF	Ethene, fluoro-	rCH	1.082		1.093	0.011	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.111	0.011	3	8
C3H3NO	Oxazole	rCH	1.075	±0.001	1.086	0.011	2	6
C3H3NO	Oxazole	rCH	1.073	±0.001	1.085	0.011	5	8
CH2CHCH2CH3	1-Butene	rCC	1.493		1.504	0.011	2	3
B2H6	Diborane	rBH	1.320		1.332	0.012	1	3
CH3CCH	propyne	rCH	1.060		1.072	0.012	3	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.104	0.012	3	6
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.304	0.012	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.087	0.012	4	7
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.537	0.012	1	3
SiH4	Silane	rSiH	1.480	±0.000	1.492	0.012	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.189	0.012	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.098	0.012	2	5
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.108	0.012	1	5
SiH3Cl	chlorosilane	rSiH	1.475		1.487	0.012	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.102	0.013	4	10
C4H8O2	Ethyl acetate	rCO	1.345		1.358	0.013	2	3
SiH3F	monofluorosilane	rSiH	1.476		1.489	0.013	1	3
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.339	0.013	1	2
CH4	Methane	rCH	1.087	±0.001	1.100	0.013	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.105	0.013	1	3
C2H2+	acetylene cation	rCH	1.077	±0.005	1.090	0.013	1	3
C10H8	Azulene	rCH	1.083		1.096	0.013	5	15
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.930	0.013	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.420	0.013	2	3
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.099	0.013	1	5
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.689	0.013	1	2
C3H4	cyclopropene	rCH	1.088		1.101	0.013	1	6
CH3Br	methyl bromide	rCH	1.082	±0.001	1.096	0.013	1	3
C10H8	Azulene	rCH	1.081		1.095	0.013	1	11
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.687	0.014	1	2
H2O	Water	rOH	0.958	±0.000	0.972	0.014	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.102	0.014	1	5
BH3	boron trihydride	rBH	1.190		1.204	0.014	1	2
C3H4	cyclopropene	rCH	1.072		1.086	0.014	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.102	0.014	4	6
HBr+	hydrogen bromide cation	rHBr	1.448		1.462	0.014	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.091	0.014	2	5
LiF	lithium fluoride	rLiF	1.564	±0.000	1.578	0.014	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.435	0.014	1	2
SiC	silicon monocarbide	rCSi	1.722		1.736	0.014	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.099	0.014	2	4
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.429	0.014	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.103	0.014	1	4
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.957	0.015	1	2
C10H8	Azulene	rC:C	1.484		1.499	0.015	7	8
HNO3	Nitric acid	rNO	1.406		1.421	0.015	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.093	0.015	3	8
H2Se	Hydrogen selenide	rSeH	1.460		1.475	0.015	1	2
BeO	beryllium oxide	rBe=O	1.331		1.346	0.015	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.986	0.015	1	3
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.568	0.015	1	2
H2	Hydrogen diatomic	rHH	0.741		0.757	0.015	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.366	0.015	1	4
NSe	Nitrogen monoselenide	rN=Se	1.652		1.667	0.016	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.507	0.016	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.909	0.016	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.903	0.016	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.360	0.016	2	3
ZnH+	Zinc, protonated	rHZn	1.515		1.532	0.017	1	2
OH	Hydroxyl radical	rOH	0.970		0.987	0.017	1	2
CF	Fluoromethylidyne	rCF	1.276		1.294	0.017	1	2
C2H3	vinyl	rCH	1.085		1.102	0.017	2	4
HOBr	Hypobromous acid	rOH	0.961		0.978	0.017	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.346	0.018	1	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.184	0.018	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.102	0.018	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.478	0.018	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.529	0.018	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.111	0.018	1	3
C10H8	Azulene	rC:C	1.377		1.396	0.019	5	7
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.666	0.019	1	2
BH	Boron monohydride	rBH	1.232		1.251	0.019	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.481	0.019	1	4
PH	phosphorus monohydride	rPH	1.422		1.442	0.019	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.945	0.020	1	4
GeH	germylidene	rGeH	1.588		1.608	0.020	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.294	0.020	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.954	0.020	1	2
HS	Mercapto radical	rSH	1.341		1.361	0.020	1	2
NH2CONH2	Urea	rNH	0.998		1.019	0.021	4	8
GeO	Germanium monoxide	rOGe	1.625		1.645	0.021	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.098	0.021	1	2
BeH	beryllium monohydride	rBeH	1.343		1.364	0.021	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.488	0.021	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.033	0.021	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.337	0.022	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.789	0.022	1	4
CH	Methylidyne	rCH	1.120		1.142	0.022	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.526	0.022	1	2
C2	Carbon diatomic	rC=C	1.243		1.265	0.022	1	2
SiH	Silylidyne	rSiH	1.520		1.542	0.022	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.537	0.023	1	3
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.281	0.023	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.109	0.023	2	8
MgH	magnesium monohydride	rMgH	1.730		1.753	0.023	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.385	0.024	1	2
LiO	lithium oxide	rLiO	1.688		1.713	0.025	1	2
HS-	mercapto anion	rSH	1.343		1.369	0.025	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.172	0.026	2	4
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.800	0.026	1	2
PS	phosphorus sulfide	rP=S	1.900		1.926	0.026	1	2
C2H	Ethynyl radical	rCH	1.047		1.074	0.027	1	3
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.184	0.027	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.635	0.028	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.300	0.028	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.526	0.029	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.534	0.030	2	3
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.959	0.030	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.283	0.032	1	2
OH-	hydroxide anion	rOH	0.964		0.997	0.033	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.673	0.033	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.457	0.033	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.765	0.034	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.316	0.035	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.780	0.035	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.632	0.036	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.870	0.036	2	3
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.546	0.036	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.499	0.037	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.773	0.037	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.814	0.037	1	4
S2	Sulfur diatomic	rS=S	1.889		1.927	0.038	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.993	0.038	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.736	0.039	1	3
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.177	0.041	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.205	0.041	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.896	0.041	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.518	0.042	1	2
B2	Boron diatomic	rBB	1.590		1.632	0.042	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.801	0.042	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.093	0.042	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.138	0.043	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.213	0.043	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.396	0.043	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.936	0.045	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.078	0.045	1	4
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.126	0.045	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.622	0.045	1	5
SCl	sulfur monochloride	rSCl	1.975		2.021	0.045	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.068	0.047	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.694	0.048	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.932	0.048	2	3
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.062	0.049	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.715	0.049	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.579	0.049	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.649	0.050	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.506	0.050	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.038	0.050	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.679	0.050	1	2
SO	Sulfur monoxide	rS=O	1.481		1.532	0.051	1	2
BrO	Bromine monoxide	rOBr	1.718		1.768	0.051	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.113	0.051	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.663	0.052	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.120	0.053	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.651	0.055	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.769	0.056	1	4
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.711	0.056	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.352	0.057	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.489	0.058	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.653	0.058	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.639	0.060	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.191	0.061	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.119	0.061	1	3
PF5	Phosphorus pentafluoride	rPF	1.534		1.595	0.061	1	2
SiF	silicon monofluoride	rSiF	1.604		1.668	0.064	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.657	0.067	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.515	0.067	5	6
CFCl	chlorofluoromethylene	rCCl	1.714		1.784	0.070	1	3
NaLi	lithium sodium	rLiNa	2.889		2.959	0.070	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.616	0.071	1	4
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.616	0.077	1	5
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.708	0.105	1	3
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.312	0.272	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.413	0.314	1	2

291 molecules.