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 CCSD/6-31G*

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.098	-0.432	5	13
Si2	Silicon diatomic	rSiSi	2.246		2.171	-0.075	1	2
LiO	lithium oxide	rLiO	1.688		1.617	-0.071	1	2
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.678	-0.067	1	2
C4H6	Methylenecyclopropane	rCC	1.457		1.414	-0.043	2	5
C2Cl2	dichloroacetylene	rC#C	1.246	±0.030	1.207	-0.039	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.429	-0.038	1	2
CH3ONO	Methyl nitrite	rNO	1.398		1.363	-0.035	2	6
CuH	Copper monohydride	rCuH	1.463		1.429	-0.034	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.093	-0.033	3	7
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.022	-0.029	1	2
C2H2O2	Ethanedial	rCH	1.132		1.106	-0.026	1	3
CH2O2	Dioxirane	rOO	1.516	±0.003	1.494	-0.022	4	5
HeH+	Helium hydride cation	rHHe	0.790		0.769	-0.021	1	2
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.098	-0.017	2	6
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.094	-0.017	3	4
CH3CH2CH2CH3	Butane	rCH	1.117		1.100	-0.017	1	5
C9H8	Indene	rCC	1.415	±0.170	1.399	-0.016	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.580	-0.016	2	5
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.306	-0.015	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.482	-0.015	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.092	-0.013	1	7
N(CH3)3	Trimethylamine	rCH	1.109		1.096	-0.013	2	8
CH3COCl	Acetyl Chloride	rCH	1.105		1.093	-0.012	2	5
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.535	-0.011	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.281	-0.011	1	2
HNO3	Nitric acid	rNO	1.406		1.395	-0.011	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.515	-0.010	1	2
C10H8	Azulene	rC:C	1.414		1.405	-0.009	7	9
CH3CH2CHO	Propanal	rCH	1.103		1.094	-0.009	1	6
C5H8	Ethenylcyclopropane	rCH	1.099		1.090	-0.009	1	6
NaF	sodium fluoride	rNaF	1.926	±0.000	1.917	-0.009	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.320	-0.009	1	4
HS+	sulfur monohydride cation	rSH	1.374		1.366	-0.009	1	2
C2H5F	fluoroethane	rCF	1.398	±0.007	1.390	-0.008	1	3
C3H6O	Propylene oxide	rCC	1.513		1.505	-0.008	2	6
CH3ONO	Methyl nitrite	rCH	1.102		1.095	-0.007	1	4
C2H2O2	Ethanedial	rCC	1.526		1.519	-0.007	1	2
B2H6	Diborane	rBH	1.320		1.314	-0.006	1	3
B2H6	Diborane	rBH	1.200		1.194	-0.006	1	5
N2O3	Dinitrogen trioxide	rN=O	1.217		1.211	-0.006	2	5
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.364	-0.006	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.109	-0.006	3	10
CH2NH	Methanimine	rCH	1.103		1.099	-0.004	1	3
C2H3Cl	Ethene, chloro-	rCH	1.090		1.086	-0.004	1	4
CH3COCl	Acetyl Chloride	rCC	1.506		1.502	-0.004	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.102	-0.003	2	8
F2O	Difluorine monoxide	rFO	1.405		1.402	-0.003	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.116	-0.003	1	3
CH3NH2	methyl amine	rCN	1.471	±0.003	1.468	-0.003	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.156	-0.003	1	2
CH2	Methylene	rCH	1.085		1.082	-0.003	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.385	-0.003	1	4
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.709	-0.002	1	5
CH3CH2OH	Ethanol	rCH	1.098		1.096	-0.002	1	6
CH2CHCH2CH3	1-Butene	rCC	1.536		1.534	-0.002	1	2
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.348	-0.002	1	4
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.409	-0.002	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.089	-0.002	3	9
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.091	-0.001	2	7
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.089	-0.001	1	3
CH3OCHO	methyl formate	rCO	1.437		1.436	-0.001	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.089	-0.001	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.113	-0.001	1	4
CH3CH(CH3)CH3	Isobutane	rCH	1.100		1.099	-0.001	3	6
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.089	-0.001	1	4
CH2NN	diazomethane	rC=N	1.300		1.299	-0.001	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.530	-0.001	1	2
CH3NHCH3	Dimethylamine	rCH	1.098		1.098	0.000	3	7
C4H8O2	Ethyl acetate	rCC	1.508		1.508	0.000	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.314	0.000	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.091	0.000	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.692	0.000	1	2
CH2CO	Ketene	rCH	1.083		1.082	0.000	1	4
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.415	0.000	1	2
CH3CCH	propyne	rCH	1.096		1.096	0.000	1	5
CH3NC	methyl isocyanide	rCH	1.094		1.094	0.000	1	4
C10H8	Azulene	rC:C	1.405	±0.001	1.405	0.000	2	9
CH3NO	nitrosomethane	rCH	1.094		1.094	0.000	1	4
C4H8O2	Ethyl acetate	rCC	1.515		1.515	0.000	5	6
CH3CH2CHO	Propanal	rCH	1.096		1.096	0.000	1	5
CH3ONO	Methyl nitrite	rCH	1.090		1.090	0.000	1	3
C2H	Ethynyl radical	rC#C	1.217		1.217	0.000	1	2
CH3OCHO	methyl formate	rCH	1.101		1.101	0.000	3	8
CH3CH2CHO	Propanal	rCC	1.509		1.509	0.000	2	3
CH2C(CH3)CH3	1-Propene, 2-methyl-	rCH	1.088		1.089	0.001	2	3
C10H8	Azulene	rC:C	1.398		1.399	0.001	1	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.030	0.001	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.359	0.001	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.696	0.001	1	3
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.755	0.001	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.330	0.001	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.555	0.002	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.104	0.002	1	6
NH2F	monofluoroamine	rNF	1.433		1.435	0.002	1	2
CFCl3	Trichloromonofluoromethane	rCCl	1.764	±0.001	1.765	0.002	1	3
CH3NH2	methyl amine	rNH	1.018	±0.001	1.020	0.002	2	6
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.482	0.002	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.095	0.002	4	8
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.096	0.002	4	10
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.092	0.002	1	4
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.084	0.003	2	5
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.716	0.003	1	4
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.429	0.003	1	2
CH2O2	Dioxirane	rCH	1.090	±0.002	1.093	0.003	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.800	0.003	1	2
CH2CCHCH3	1,2-Butadiene	rC=C	1.314		1.317	0.003	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.102	0.003	1	6
C4H6	Cyclobutene	rCC	1.517		1.520	0.003	1	3
CH3ONO	Methyl nitrite	rCO	1.437		1.440	0.003	1	2
C3H8	Propane	rCH	1.096		1.099	0.003	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.095	0.003	4	11
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.094	0.003	2	5
C3H3NO	Oxazole	rCO	1.370	±0.002	1.373	0.003	1	5
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.347	0.003	2	3
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.513	0.003	2	3
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.977	0.004	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.256	0.004	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.089	0.004	1	2
C4H8	cyclobutane	rCH	1.093		1.097	0.004	1	5
C4H6	Cyclobutene	rCH	1.094		1.098	0.004	3	7
CH3NO	nitrosomethane	rCH	1.092		1.096	0.004	1	5
C2H5F	fluoroethane	rCH	1.095	±0.007	1.099	0.004	1	4
HClO4	perchloric acid	rOH	0.980		0.984	0.004	3	6
CH3COCl	Acetyl Chloride	rC=O	1.187		1.191	0.004	1	3
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.677	0.004	1	2
BN	boron nitride	rB=N	1.325		1.329	0.004	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.680	0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.104	0.004	3	8
CH2CHF	Ethene, fluoro-	rCH	1.082		1.086	0.004	1	4
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.529	0.004	1	3
C3H6	Cyclopropane	rCH	1.083		1.087	0.004	1	4
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.934	0.004	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.103	0.004	2	6
MgF	Magnesium monofluoride	rMgF	1.750		1.754	0.004	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.568	0.005	1	2
C2H5N	Aziridine	rCH	1.083		1.088	0.005	3	5
D2	Deuterium diatomic	rDD	0.742		0.746	0.005	1	2
CH2NN	diazomethane	rCH	1.075		1.080	0.005	1	4
H2	Hydrogen diatomic	rHH	0.741		0.746	0.005	1	2
HD	Deuterium hydride	rDH	0.741		0.746	0.005	1	2
FO	Oxygen monofluoride	rFO	1.354		1.359	0.005	1	2
ClCN	chlorocyanogen	rC#N	1.161		1.166	0.005	2	3
BeO	beryllium oxide	rBe=O	1.331		1.336	0.005	1	2
CH3OCHO	methyl formate	rCO	1.334		1.339	0.005	2	3
CH3OCHO	methyl formate	rCH	1.086		1.091	0.005	1	5
C4H8	cyclobutane	rCH	1.091		1.096	0.005	1	6
C4H6	Cyclobutene	rCH	1.083		1.088	0.005	1	5
C2H5N	Aziridine	rCH	1.084		1.089	0.005	3	6
SiC	silicon monocarbide	rCSi	1.722		1.727	0.005	1	2
C2H2	Acetylene	rCH	1.063		1.069	0.006	1	3
OH	Hydroxyl radical	rOH	0.970		0.975	0.006	1	2
C3H6	Cyclopropane	rCC	1.501		1.507	0.006	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.529	0.006	1	2
CH3CH(CH3)CH3	Isobutane	rCH	1.092		1.098	0.006	3	9
C2H5F	fluoroethane	rCH	1.090	±0.007	1.096	0.006	2	7
C3H4	cyclopropene	rCH	1.088		1.094	0.006	1	6
C2H5F	fluoroethane	rCH	1.091	±0.007	1.097	0.006	2	6
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.102	0.006	1	5
KF	Potassium Fluoride	rKF	2.171	±0.000	2.177	0.006	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.446	0.006	1	2
C10H8	Azulene	rCH	1.084		1.090	0.006	4	14
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.098	0.006	3	6
BH3	boron trihydride	rBH	1.190		1.196	0.006	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.511	0.006	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.082	0.007	2	6
P2H4	Diphosphine	rPH	1.417		1.424	0.007	1	3
C3H3NO	Oxazole	rCH	1.073	±0.001	1.080	0.007	5	8
C10H8	Azulene	rCH	1.080		1.086	0.007	9	17
C3H3NO	Oxazole	rCH	1.075	±0.001	1.082	0.007	4	7
CH4	Methane	rCH	1.087	±0.001	1.094	0.007	1	2
BeS	beryllium sulfide	rBe=S	1.742		1.748	0.007	1	2
CH3CH2Cl	Ethyl chloride	rCH	1.086		1.093	0.007	2	7
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.099	0.007	1	3
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.774	0.007	1	4
C2H2+	acetylene cation	rCH	1.077	±0.005	1.084	0.007	1	3
CH3Br	methyl bromide	rCH	1.082	±0.001	1.090	0.007	1	3
CH3CH2Cl	Ethyl chloride	rCH	1.090		1.098	0.007	1	3
B2	Boron diatomic	rBB	1.590		1.598	0.008	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.618	0.008	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.094	0.008	2	5
BCl	boron monochloride	rBCl	1.719	±0.000	1.727	0.008	1	2
CS	carbon monosulfide	rC#S	1.535		1.543	0.008	1	2
BS	boron sulfide	rBS	1.609		1.617	0.008	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.094	0.008	1	5
CFCl3	Trichloromonofluoromethane	rCF	1.345	±0.003	1.353	0.008	1	2
N2O3	Dinitrogen trioxide	rN=O	1.202		1.210	0.008	2	4
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.655	0.008	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.097	0.008	4	10
CCl2O	Phosgene	rC=O	1.177		1.184	0.008	1	2
C2H3Cl	Ethene, chloro-	rCH	1.079		1.087	0.008	2	5
C4H8O2	Ethyl acetate	rCO	1.345		1.353	0.008	2	3
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.451	0.008	1	2
P2H4	Diphosphine	rPH	1.414		1.422	0.008	1	4
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.070	0.008	4	5
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.782	0.008	1	3
C5H8	Ethenylcyclopropane	rCC	1.475		1.483	0.008	1	2
C3H4	cyclopropene	rCH	1.072		1.080	0.008	2	4
CH2CHF	Ethene, fluoro-	rCH	1.077		1.085	0.008	2	5
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.663	0.008	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.950	0.008	1	2
CF	Fluoromethylidyne	rCF	1.276		1.285	0.009	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.097	0.009	4	6
CN	Cyano radical	rC#N	1.172		1.181	0.009	1	2
C2H2	Acetylene	rC#C	1.203		1.212	0.009	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.097	0.009	1	5
CH3NHCH3	Dimethylamine	rCH	1.098		1.107	0.009	3	5
BO	boron monoxide	rB=O	1.205		1.214	0.009	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.094	0.009	2	4
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.234	0.009	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.786	0.009	1	4
CH3CCH	propyne	rCH	1.060		1.069	0.009	3	4
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.088	0.010	3	8
C2H3	vinyl	rCH	1.085		1.095	0.010	2	4
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.094	0.010	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.445	0.010	1	2
C10H8	Azulene	rCH	1.081		1.091	0.010	1	11
C10H8	Azulene	rCH	1.083		1.093	0.010	5	15
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.140	0.010	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.096	0.010	3	5
AlC	Aluminum carbide	rC=Al	1.955		1.965	0.010	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.088	0.010	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.490	0.010	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.485	0.010	1	3
BH	Boron monohydride	rBH	1.232		1.243	0.010	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.182	0.010	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.103	0.010	1	3
C4H8O2	Ethyl acetate	rC=O	1.203		1.213	0.010	2	4
SiH3F	monofluorosilane	rSiH	1.476		1.487	0.010	1	3
CH3CH2O	Ethoxy radical	rCH	1.085		1.096	0.011	1	5
SiHCl3	Trichlorosilane	rSiH	1.464		1.475	0.011	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.501	0.011	1	2
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.285	0.011	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.285	0.011	1	2
CH	Methylidyne	rCH	1.120		1.131	0.011	1	2
C2	Carbon diatomic	rC=C	1.243		1.254	0.011	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.097	0.011	1	4
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.338	0.012	1	2
H2O	Water	rOH	0.958	±0.000	0.969	0.012	1	2
C10H8	naphthalene	rC:C	1.410		1.422	0.012	2	3
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.204	0.012	2	4
HNCO	Isocyanic acid	rC=O	1.164		1.176	0.012	3	4
CH3NHCH3	Dimethylamine	rCH	1.084		1.096	0.012	3	9
AlBr	Aluminum monobromide	rAlBr	2.295		2.307	0.012	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.419	0.012	2	3
PO	Phosphorus monoxide	rP=O	1.476		1.488	0.012	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.517	0.012	1	2
O2	Oxygen diatomic	rO=O	1.208		1.220	0.013	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.128	0.013	1	2
NH	Imidogen	rNH	1.036		1.049	0.013	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.983	0.013	1	3
CH2NN	diazomethane	rN=N	1.139		1.152	0.013	2	3
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.025	0.013	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.190	0.013	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.179	0.013	2	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.364	0.013	1	4
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.193	0.013	1	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.167	0.013	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.506	0.013	2	3
CH2CO	Ketene	rC=O	1.162		1.175	0.013	2	3
HOBr	Hypobromous acid	rOH	0.961		0.974	0.013	1	2
HS	Mercapto radical	rSH	1.341		1.354	0.013	1	2
CH3ONO	Methyl nitrite	rN=O	1.182		1.195	0.013	6	7
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.342	0.013	1	3
BF3	Borane, trifluoro-	rBF	1.307		1.320	0.013	1	2
DS	Mercapto-d	rSD	1.341		1.354	0.014	1	2
CH3COCl	Acetyl Chloride	rCCl	1.798		1.812	0.014	1	4
F2	Fluorine diatomic	rFF	1.412		1.426	0.014	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.344	0.014	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.142	0.014	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.474	0.014	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.723	0.014	1	3
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.524	0.014	1	2
DO	Hydroxyl-d	rDO	0.970		0.984	0.014	1	2
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.824	0.014	1	3
As2	Arsenic diatomic	rAs#As	2.103		2.117	0.015	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.751	0.015	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.711	0.015	1	2
BeH	beryllium monohydride	rBeH	1.343		1.357	0.015	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.661	0.015	1	2
C4H8O2	1,3-Dioxane	rCO	1.393		1.408	0.015	1	2
NO+	nitric oxide cation	rN=O	1.066		1.080	0.015	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.667	0.015	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.065	0.015	1	2
AlS	Aluminum sulfide	rAlS	2.029		2.044	0.015	1	2
CCl2O	Phosgene	rCCl	1.737		1.751	0.015	2	3
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.947	0.015	1	2
NH2CONH2	Urea	rNH	0.998		1.013	0.015	4	8
C10H8	Azulene	rC:C	1.484		1.499	0.015	7	8
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.790	0.015	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.909	0.015	1	2
PH	phosphorus monohydride	rPH	1.422		1.438	0.015	1	2
PS	phosphorus sulfide	rP=S	1.900		1.916	0.016	1	2
C10H8	Azulene	rC:C	1.377		1.393	0.016	5	7
N2	Nitrogen diatomic	rN#N	1.098		1.114	0.016	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.763	0.016	1	3
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.891	0.016	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.283	0.016	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.950	0.016	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.593	0.016	1	5
LiOH	lithium hydroxide	rLiO	1.582		1.598	0.016	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.075	0.017	1	3
CCl2	dichloromethylene	rCCl	1.711		1.728	0.017	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.133	0.017	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.031	0.017	1	2
C3H7N	Cyclopropylamine	rCH	1.080		1.097	0.017	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.112	0.017	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.103	0.017	2	8
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.547	0.017	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.479	0.017	1	2
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.779	0.017	1	3
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.519	0.017	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.479	0.017	1	4
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.934	0.017	1	2
PO2	Phosphorus dioxide	rP=O	1.467		1.484	0.018	1	2
BeF	Beryllium monofluoride	rBeF	1.361		1.379	0.018	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.106	0.018	2	7
NF	nitrogen fluoride	rNF	1.317		1.335	0.018	1	2
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.843	0.018	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.051	0.018	1	4
ClCN	chlorocyanogen	rCCl	1.629		1.647	0.018	1	2
SiH	Silylidyne	rSiH	1.520		1.538	0.018	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.080	0.018	1	2
HS-	mercapto anion	rSH	1.343		1.361	0.018	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.291	0.019	1	2
N2O3	Dinitrogen trioxide	rN=O	1.142		1.161	0.019	1	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.874	0.019	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.755	0.019	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.648	0.020	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.087	0.020	1	2
N(CH3)3	Trimethylamine	rCH	1.088		1.109	0.021	2	5
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.661	0.022	1	2
OH-	hydroxide anion	rOH	0.964		0.986	0.022	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.947	0.022	1	4
SiF	silicon monofluoride	rSiF	1.604		1.627	0.022	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.618	0.022	1	3
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.629	0.022	1	2
C3H5	Allyl radical	rCH	1.069		1.091	0.022	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.035	0.023	1	2
AlH	aluminum monohydride	rAlH	1.648		1.670	0.023	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.617	0.023	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.222	0.023	1	2
C2H	Ethynyl radical	rCH	1.047		1.069	0.023	1	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.189	0.023	1	2
SiHCl3	Trichlorosilane	rSiCl	2.020		2.043	0.023	1	3
SSO	Disulfur monoxide	rS=S	1.884		1.907	0.023	2	3
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.375	0.023	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.498	0.023	1	2
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.497	0.024	1	3
C3O2	Carbon suboxide	rC=O	1.146		1.170	0.024	2	4
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.614	0.024	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.283	0.025	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.722	0.025	1	3
SO+	sulfur monoxide cation	rO=S	1.424		1.449	0.025	1	2
SiF4	Silicon tetrafluoride	rSiF	1.554		1.579	0.025	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.079	0.025	1	2
S2	Sulfur diatomic	rS=S	1.889		1.915	0.026	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.183	0.026	1	2
CHBr3	bromoform	rCBr	1.924	±0.005	1.950	0.026	1	3
C5H8O	Cyclopentanone	rCC	1.504		1.530	0.026	2	3
ScH	Scandium monohydride	rScH	1.775	±0.000	1.801	0.026	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.196	0.026	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.474	0.026	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.682	0.026	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.483	0.027	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.524	0.027	1	2
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.733	0.027	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.278	0.027	1	2
CCl	carbon monochloride	rCCl	1.649		1.677	0.027	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.562	0.028	1	2
GeO	Germanium monoxide	rOGe	1.625		1.653	0.028	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.441	0.028	1	2
C3H4O	Cyclopropanone	rCC	1.575		1.604	0.029	3	4
PF2	Phosphorus difluoride	rPF	1.579		1.608	0.029	1	2
BrF3	Bromine trifluoride	rFBr	1.721		1.750	0.029	1	2
MgS	magnesium sulfide	rMgS	2.143		2.172	0.029	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.564	0.030	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.864	0.030	2	3
PO-	phosphorus monoxide anion	rOP	1.540		1.570	0.030	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.444	0.030	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.615	0.030	1	3
PF	phosphorus monofluoride	rFP	1.593		1.623	0.030	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.960	0.030	2	3
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.789	0.030	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.627	0.031	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.818	0.031	1	2
SO	Sulfur monoxide	rS=O	1.481		1.513	0.032	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.673	0.032	1	3
AlO	Aluminum monoxide	rAlO	1.618		1.650	0.032	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.632	0.032	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.196	0.032	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.924	0.033	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.395	0.034	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.494	0.034	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.449	0.035	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.466	0.035	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.537	0.037	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.768	0.037	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.751	0.037	1	3
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.583	0.038	1	4
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.460	0.038	1	2
SCl	sulfur monochloride	rSCl	1.975		2.014	0.039	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.784	0.039	1	2
MgOH	magnesium hydroxide	rMgO	1.767		1.806	0.039	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.550	0.039	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.553	0.039	1	3
Cl2	Chlorine diatomic	rClCl	1.988		2.028	0.041	1	2
MgH	magnesium monohydride	rMgH	1.730		1.771	0.041	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.580	0.041	1	5
GeH	germylidene	rGeH	1.588		1.630	0.042	1	2
ClFO3	Perchloryl fluoride	rCl=O	1.400		1.442	0.042	2	3
C2Cl2	dichloroacetylene	rCCl	1.612	±0.030	1.653	0.042	1	3
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.731	0.042	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.647	0.044	1	3
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.711	0.046	1	2
MgO	magnesium oxide	rMgO	1.749		1.795	0.046	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.327	0.046	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.658	0.048	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.068	0.048	1	2
KBr	Potassium Bromide	rKBr	2.821	±0.000	2.870	0.049	1	2
MgH+	magnesium monohydride cation	rMgH	1.652		1.702	0.050	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.454	0.050	1	4
ClFO3	Perchloryl fluoride	rFCl	1.598		1.650	0.052	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.939	0.052	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.317	0.052	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.649	0.054	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.190	0.054	1	2
BrO	Bromine monoxide	rOBr	1.718		1.777	0.059	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.734	0.061	1	2
NaLi	lithium sodium	rLiNa	2.889		2.953	0.064	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.515	0.067	5	6
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.743	0.077	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.163	0.082	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.074	0.098	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.348	0.105	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.414	0.112	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.712	0.119	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.152	0.149	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.810	0.155	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.270	0.230	1	3
CaO	Calcium monoxide	rOCa	1.822		2.106	0.284	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.415	0.316	1	2
LiOH	lithium hydroxide	rOH	0.969		2.558	1.589	1	3
MgOH	magnesium hydroxide	rOH	0.940		2.621	1.681	1	3

444 molecules.