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 QCISD/aug-cc-pVTZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H6	Methylenecyclopropane	rCC	1.457		1.413	-0.044	2	5
CH3ONO	Methyl nitrite	rNO	1.398		1.356	-0.042	2	6
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.431	-0.036	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.479	-0.036	4	5
C2H2O2	Ethanedial	rCH	1.132		1.101	-0.031	1	3
F2O	Difluorine monoxide	rFO	1.405		1.384	-0.021	1	2
LiOH	lithium hydroxide	rOH	0.969		0.949	-0.020	1	3
C4H8O2	Ethyl acetate	rCH	1.105		1.086	-0.019	1	7
N(CH3)3	Trimethylamine	rCH	1.109		1.091	-0.018	2	8
CH3COCl	Acetyl Chloride	rCH	1.105		1.087	-0.018	2	5
C5H6	Propellane	rCC	1.596	±0.005	1.579	-0.017	2	5
C5H8	Ethenylcyclopropane	rCH	1.099		1.082	-0.017	1	6
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.457	-0.016	1	3
HNO3	Nitric acid	rNO	1.406		1.390	-0.016	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.818	-0.016	2	3
C2H5F	fluoroethane	rCF	1.398	±0.007	1.382	-0.016	1	3
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.520	-0.015	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.306	-0.015	1	2
F2	Fluorine diatomic	rFF	1.412		1.397	-0.015	1	2
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.356	-0.014	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.776	-0.014	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.462	-0.013	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.090	-0.013	1	6
CH3ONO	Methyl nitrite	rCH	1.102		1.089	-0.013	1	4
HF+	hydrogen fluoride cation	rHF	1.014		1.002	-0.013	1	2
C3H6O	Propylene oxide	rCC	1.513		1.501	-0.012	2	6
B2H6	Diborane	rBH	1.200		1.188	-0.012	1	5
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.280	-0.012	1	2
CH2NH	Methanimine	rCH	1.103		1.091	-0.012	1	3
CH3CH2CHO	Propanal	rCH	1.115		1.104	-0.011	3	10
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.404	-0.011	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.108	-0.011	1	3
C2H3Cl	Ethene, chloro-	rCH	1.090		1.079	-0.011	1	4
CH2O2	Dioxirane	rCO	1.388	±0.004	1.378	-0.010	1	4
C5H6	Propellane	rCC	1.525	±0.002	1.515	-0.010	1	2
HClO4	perchloric acid	rOH	0.980		0.971	-0.009	3	6
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.964	-0.009	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.923	-0.009	1	2
CH3COCl	Acetyl Chloride	rCC	1.506		1.497	-0.009	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.471	-0.009	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.096	-0.009	2	8
CH3CHO	Acetaldehyde	rCH	1.114		1.105	-0.009	1	4
HS+	sulfur monohydride cation	rSH	1.374		1.366	-0.008	1	2
C2H	Ethynyl radical	rC#C	1.217		1.208	-0.008	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.413	-0.008	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.082	-0.008	1	3
CH3NH2	methyl amine	rCN	1.471	±0.003	1.463	-0.008	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.083	-0.008	3	9
CH3CH2OH	Ethanol	rCH	1.098		1.090	-0.008	1	6
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.084	-0.008	2	7
As4	Arsenic tetramer	rAsAs	2.435		2.428	-0.007	1	2
CH2	Methylene	rCH	1.085		1.078	-0.007	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.404	-0.007	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.011	-0.007	2	6
OCSe	Carbonyl selenide	rC=O	1.159		1.152	-0.007	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.022	-0.007	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.084	-0.007	1	3
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.084	-0.006	1	4
CH3OCHO	methyl formate	rCO	1.437		1.431	-0.006	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.601	-0.006	1	2
CH3NC	methyl isocyanide	rCH	1.094		1.088	-0.006	1	4
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.491	-0.006	1	2
CH3CCH	propyne	rCH	1.096		1.090	-0.006	1	5
CH3CH(CH3)CH3	Isobutane	rCH	1.100		1.094	-0.006	3	6
CH3OCHO	methyl formate	rCH	1.101		1.095	-0.006	3	8
B2H6	Diborane	rBH	1.320		1.314	-0.006	1	3
CH3NHCH3	Dimethylamine	rCH	1.098		1.092	-0.006	3	7
HBr+	hydrogen bromide cation	rHBr	1.448		1.442	-0.006	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.096	-0.006	1	6
CH2CO	Ketene	rCH	1.083		1.077	-0.006	1	4
ClCN	chlorocyanogen	rC#N	1.161		1.155	-0.006	2	3
OH	Hydroxyl radical	rOH	0.970		0.964	-0.005	1	2
GeH	germylidene	rGeH	1.588		1.583	-0.005	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.111	-0.005	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.455	-0.005	1	2
CH2C(CH3)CH3	1-Propene, 2-methyl-	rCH	1.088		1.083	-0.005	2	3
CH3ONO	Methyl nitrite	rCH	1.090		1.085	-0.005	1	3
C3H3NO	Oxazole	rCO	1.357	±0.003	1.353	-0.005	1	2
CH3NO	nitrosomethane	rCH	1.094		1.089	-0.005	1	4
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.635	-0.005	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.098	-0.005	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.531	-0.005	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.504	-0.005	2	3
CH3CH2CHO	Propanal	rCH	1.096		1.091	-0.005	1	5
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.086	-0.005	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.093	-0.005	2	6
C2H2O2	Ethanedial	rCC	1.526		1.522	-0.004	1	2
CN	Cyano radical	rC#N	1.172		1.168	-0.004	1	2
CH3COCl	Acetyl Chloride	rC=O	1.187		1.183	-0.004	1	3
C4H8O2	Ethyl acetate	rCC	1.508		1.504	-0.004	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.411	-0.004	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.755	-0.004	1	2
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.086	-0.004	1	4
O2	Oxygen diatomic	rO=O	1.208		1.204	-0.004	1	2
N3	azide radical	rNN	1.181		1.177	-0.004	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.749	-0.004	1	2
CH2CCHCH3	1,2-Butadiene	rC=C	1.314		1.310	-0.004	1	2
CH2O2	Dioxirane	rCH	1.090	±0.002	1.087	-0.003	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.249	-0.003	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.593	-0.003	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.508	-0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.090	-0.003	4	8
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.670	-0.003	1	2
NO+	nitric oxide cation	rN=O	1.066		1.063	-0.003	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.522	-0.003	1	3
CHBr3	bromoform	rCBr	1.924	±0.005	1.921	-0.003	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.088	-0.003	2	5
C4H8O2	Ethyl acetate	rCC	1.515		1.512	-0.003	5	6
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.091	-0.003	4	10
CH3ONO	Methyl nitrite	rCO	1.437		1.434	-0.003	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.638	-0.003	1	3
C4H6	Cyclobutene	rCH	1.094		1.091	-0.003	3	7
C3H8	Propane	rCH	1.096		1.093	-0.003	1	4
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.922	-0.003	1	4
C3H6	Cyclopropane	rCH	1.083		1.080	-0.003	1	4
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.082	-0.003	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.088	-0.002	2	5
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.342	-0.002	2	3
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.178	-0.002	1	3
C2H5F	fluoroethane	rCH	1.095	±0.007	1.093	-0.002	1	4
CH3OCHO	methyl formate	rCO	1.334		1.332	-0.002	2	3
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.424	-0.002	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.080	-0.002	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.090	-0.002	4	11
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.097	-0.002	1	6
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.097	-0.002	2	6
C4H6	Cyclobutene	rCH	1.083		1.081	-0.002	1	5
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
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.099	-0.001	3	8
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.696	-0.001	1	3
SiHCl3	Trichlorosilane	rSiH	1.464		1.463	-0.001	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.153	-0.001	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.369	-0.001	1	5
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.628	-0.001	1	2
C2H2	Acetylene	rCH	1.063		1.062	-0.001	1	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	4	7
CH3OCHO	methyl formate	rCH	1.086		1.086	0.000	1	5
C3H3NO	Oxazole	rCH	1.073	±0.001	1.073	0.000	5	8
CCl2O	Phosgene	rC=O	1.177		1.176	0.000	1	2
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.443	0.000	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.971	0.000	1	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	2	6
N2	Nitrogen diatomic	rN#N	1.098		1.098	0.000	1	2
CH3CH(CH3)CH3	Isobutane	rCH	1.092		1.092	0.000	3	9
CH3ONO	Methyl nitrite	rN=O	1.182		1.182	0.000	6	7
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.934	0.000	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.089	0.000	1	4
C2H5F	fluoroethane	rCH	1.091	±0.007	1.091	0.000	2	6
C4H8O2	Ethyl acetate	rCO	1.345		1.345	0.000	2	3
CHONH2	formamide	rNH	1.001		1.002	0.001	3	6
CH2CO	Ketene	rC=O	1.162		1.163	0.001	2	3
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.063	0.001	4	5
CH	Methylidyne	rCH	1.120		1.120	0.001	1	2
BH3	boron trihydride	rBH	1.190		1.191	0.001	1	2
CH3CH2Cl	Ethyl chloride	rCH	1.086		1.087	0.001	2	7
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.093	0.001	1	3
C2H5F	fluoroethane	rCH	1.090	±0.007	1.091	0.001	2	7
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.093	0.001	3	6
FO	Oxygen monofluoride	rFO	1.354		1.355	0.001	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.225	0.001	1	2
BH	Boron monohydride	rBH	1.232		1.233	0.001	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.714	0.001	1	4
C2H2+	acetylene cation	rCH	1.077	±0.005	1.078	0.001	1	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.167	0.001	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.477	0.001	1	3
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.408	0.001	2	3
OH-	hydroxide anion	rOH	0.964		0.965	0.001	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.158	0.001	1	2
H2O	Water	rOH	0.958	±0.000	0.959	0.001	1	2
H2	Hydrogen diatomic	rHH	0.741		0.743	0.001	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.919	0.001	1	2
C4H6	Cyclobutene	rCC	1.517		1.518	0.001	1	3
HCl+	hydrogen chloride cation	rHCl	1.315		1.316	0.001	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.694	0.002	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.476	0.002	1	3
HOBr	Hypobromous acid	rOH	0.961		0.963	0.002	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.088	0.002	2	5
CH3CH2CHO	Propanal	rCC	1.523		1.525	0.002	1	2
C2H3Cl	Ethene, chloro-	rCH	1.079		1.081	0.002	2	5
C5H8	Ethenylcyclopropane	rCC	1.475		1.477	0.002	1	2
CH4	Methane	rCH	1.087	±0.001	1.089	0.002	1	2
CF	Fluoromethylidyne	rCF	1.276		1.278	0.002	1	2
C3H4	cyclopropene	rCH	1.072		1.074	0.002	2	4
CN-	cyanide anion	rC#N	1.177	±0.004	1.179	0.002	1	2
CH3CCH	propyne	rCH	1.060		1.062	0.002	3	4
CH3Br	methyl bromide	rCH	1.082	±0.001	1.084	0.002	1	3
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.083	0.002	1	2
C2H2	Acetylene	rC#C	1.203		1.205	0.002	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.919	0.002	1	2
CH3CH2Cl	Ethyl chloride	rCH	1.090		1.092	0.002	1	3
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.117	0.002	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.168	0.002	2	3
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.091	0.002	4	10
SiH4	Silane	rSiH	1.480	±0.000	1.482	0.002	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.556	0.003	1	2
CH3NHCH3	Dimethylamine	rCH	1.098		1.101	0.003	3	5
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.089	0.003	1	5
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.517	0.003	1	3
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.277	0.003	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.613	0.003	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.080	0.003	2	5
CH3CH2OH	Ethanol	rCH	1.088		1.091	0.003	1	5
CHONH2	formamide	rNH	1.001		1.004	0.003	3	5
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.734	0.003	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.778	0.003	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.698	0.003	1	3
C2H5F	fluoroethane	rCC	1.505	±0.007	1.508	0.003	1	2
HS	Mercapto radical	rSH	1.341		1.344	0.003	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.206	0.003	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.091	0.003	4	6
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.088	0.003	2	4
CH3NH2	methyl amine	rCH	1.093	±0.000	1.096	0.003	1	3
HS-	mercapto anion	rSH	1.343		1.347	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.082	0.004	3	8
SiC	silicon monocarbide	rCSi	1.722		1.725	0.004	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.480	0.004	1	2
BN	boron nitride	rB=N	1.325		1.329	0.004	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.332	0.004	1	3
DS	Mercapto-d	rSD	1.341		1.345	0.004	1	2
CS	carbon monosulfide	rC#S	1.535		1.539	0.004	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.176	0.004	1	2
C2H3	vinyl	rCH	1.085		1.089	0.004	2	4
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.355	0.004	1	4
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.781	0.004	1	4
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.740	0.004	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.133	0.004	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.335	0.004	1	2
PH	phosphorus monohydride	rPH	1.422		1.427	0.005	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.089	0.005	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.419	0.005	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.608	0.005	1	3
BeH	beryllium monohydride	rBeH	1.343		1.348	0.005	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.751	0.005	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.657	0.005	1	2
C3H6	Cyclopropane	rCC	1.501		1.506	0.005	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.272	0.006	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.510	0.006	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.773	0.006	1	4
PN	Phosphorus mononitride	rP#N	1.491		1.497	0.006	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.313	0.006	1	2
CH3NHCH3	Dimethylamine	rCH	1.084		1.090	0.006	3	9
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.333	0.006	1	2
BO	boron monoxide	rB=O	1.205		1.211	0.006	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.672	0.006	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.683	0.007	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.654	0.007	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.467	0.007	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.592	0.007	1	3
SiH	Silylidyne	rSiH	1.520		1.527	0.007	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.716	0.007	1	3
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.703	0.007	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.469	0.007	1	4
NH2CONH2	Urea	rNH	0.998		1.005	0.007	4	8
BrO	Bromine monoxide	rOBr	1.718		1.725	0.008	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.360	0.008	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.654	0.008	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.902	0.008	1	2
C3H7N	Cyclopropylamine	rCH	1.080		1.088	0.008	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.020	0.008	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.501	0.008	2	3
C2	Carbon diatomic	rC=C	1.243		1.251	0.009	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.539	0.009	1	2
GeO	Germanium monoxide	rOGe	1.625		1.633	0.009	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.267	0.009	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.506	0.009	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.554	0.009	1	4
CH3CH2OH	Ethanol	rCH	1.086		1.095	0.009	2	8
SO+	sulfur monoxide cation	rO=S	1.424		1.434	0.010	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.472	0.010	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.610	0.011	1	2
SO	Sulfur monoxide	rS=O	1.481		1.493	0.011	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.176	0.012	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.748	0.012	1	2
CCl2O	Phosgene	rCCl	1.737		1.749	0.012	2	3
CH3COCl	Acetyl Chloride	rCCl	1.798		1.811	0.013	1	4
PF2	Phosphorus difluoride	rPF	1.579		1.592	0.013	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.469	0.013	1	2
ClCN	chlorocyanogen	rCCl	1.629		1.642	0.013	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.294	0.013	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.603	0.013	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.159	0.013	2	4
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.523	0.013	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.868	0.014	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.898	0.014	2	3
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.776	0.014	1	3
MgH	magnesium monohydride	rMgH	1.730		1.745	0.015	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.609	0.015	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.151	0.015	1	2
S2	Sulfur diatomic	rS=S	1.889		1.905	0.015	1	2
C3H5	Allyl radical	rCH	1.069		1.084	0.015	1	2
N(CH3)3	Trimethylamine	rCH	1.088		1.104	0.016	2	5
B2	Boron diatomic	rBB	1.590		1.606	0.016	1	2
C2H	Ethynyl radical	rCH	1.047		1.062	0.016	1	3
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.945	0.016	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.029	0.016	1	2
PS	phosphorus sulfide	rP=S	1.900		1.916	0.016	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.908	0.016	1	2
SiF	silicon monofluoride	rSiF	1.604		1.621	0.017	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.599	0.017	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.793	0.017	1	2
BeO	beryllium oxide	rBe=O	1.331		1.349	0.018	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.431	0.018	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.070	0.019	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.073	0.019	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.078	0.019	1	3
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.116	0.020	1	2
LiO	lithium oxide	rLiO	1.688		1.708	0.020	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.053	0.020	1	4
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.452	0.021	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.617	0.022	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.010	0.023	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.677	0.023	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.588	0.024	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.634	0.024	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.085	0.024	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.275	0.024	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.979	0.024	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.428	0.024	1	4
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.195	0.024	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.102	0.025	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.045	0.025	1	2
SiHCl3	Trichlorosilane	rSiCl	2.020		2.045	0.025	1	3
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.732	0.026	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.094	0.027	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.700	0.027	1	2
SCl	sulfur monochloride	rSCl	1.975		2.002	0.027	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.159	0.029	1	2
C3H4O	Cyclopropanone	rCC	1.575		1.605	0.030	3	4
AlBr	Aluminum monobromide	rAlBr	2.295		2.325	0.030	1	2
CuH	Copper monohydride	rCuH	1.463		1.493	0.031	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.749	0.035	1	3
NaH	sodium hydride	rNaH	1.887	±0.000	1.927	0.041	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.404	0.043	1	2
NaLi	lithium sodium	rLiNa	2.889		2.951	0.062	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.512	0.064	5	6
NaF	sodium fluoride	rNaF	1.926	±0.000	1.993	0.067	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.280	0.240	1	3

339 molecules.