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 CCD/6-31G**

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.091	-0.439	5	13
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.663	-0.082	1	2
CuH	Copper monohydride	rCuH	1.463		1.396	-0.067	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.016	-0.062	1	2
C6H6	Fulvene	rCH	1.130	±0.030	1.082	-0.048	2	7
C5H6	Bicyclo[2.1.0]pent-2-ene	rCC	1.560		1.514	-0.046	3	5
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.424	-0.043	1	2
C2Cl2	dichloroacetylene	rC#C	1.246	±0.030	1.205	-0.041	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.086	-0.040	3	7
C5H8	Bicyclo[2.1.0]pentane	rCC	1.536		1.500	-0.036	1	5
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.018	-0.034	1	2
C2H2O2	Ethanedial	rCH	1.132		1.100	-0.032	1	3
CN	Cyano radical	rC#N	1.172		1.141	-0.031	1	2
C2H	Ethynyl radical	rC#C	1.217		1.186	-0.031	1	2
C7H16	heptane	rCH	1.121	±0.007	1.095	-0.026	1	8
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.295	-0.025	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.268	-0.024	1	2
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.091	-0.024	2	6
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.088	-0.023	3	4
CH3CH2CH2CH3	Butane	rCH	1.117		1.094	-0.023	1	5
C5H6	Propellane	rCC	1.596	±0.005	1.575	-0.021	2	5
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.453	-0.020	1	3
C4H8O2	Ethyl acetate	rCH	1.105		1.085	-0.020	1	7
C3H8O2	1,3-Propanediol	rOH	0.980		0.961	-0.019	6	8
LiOH	lithium hydroxide	rOH	0.969		0.950	-0.019	1	3
HS+	sulfur monohydride cation	rSH	1.374		1.356	-0.018	1	2
C9H8	Indene	rCC	1.415	±0.170	1.398	-0.017	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.458	-0.017	1	2
B2H6	Diborane	rBH	1.200		1.184	-0.016	1	5
C5H8	Ethenylcyclopropane	rCH	1.099		1.084	-0.015	1	6
HeH+	Helium hydride cation	rHHe	0.790		0.775	-0.015	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.520	-0.015	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.465	-0.015	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.089	-0.014	1	6
ScH	Scandium monohydride	rScH	1.775	±0.000	1.762	-0.013	1	2
B2H6	Diborane	rBH	1.320		1.307	-0.013	1	3
CH2NH	Methanimine	rCH	1.103		1.090	-0.013	1	3
C5H6	Propellane	rCC	1.525	±0.002	1.512	-0.013	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.103	-0.012	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.513	-0.012	1	3
BN	boron nitride	rB=N	1.325		1.314	-0.011	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.142	-0.011	1	2
C10H8	Azulene	rC:C	1.414		1.403	-0.011	7	9
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.535	-0.011	1	2
N2O3	Dinitrogen trioxide	rN=O	1.217		1.206	-0.011	2	5
NaF	sodium fluoride	rNaF	1.926	±0.000	1.915	-0.011	1	2
C8H8	cubane	rCH	1.097		1.087	-0.010	1	9
HCl+	hydrogen chloride cation	rHCl	1.315		1.304	-0.010	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.109	-0.010	1	3
CH3CH2CHO	Propanal	rCH	1.115		1.105	-0.010	3	10
CH3CH2CHO	Propanal	rCH	1.105		1.095	-0.010	2	8
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.319	-0.010	1	4
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.334	-0.010	2	3
C5H6	Bicyclo[2.1.0]pent-2-ene	rCC	1.530		1.520	-0.010	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.104	-0.010	1	4
CH3CH2OH	Ethanol	rCH	1.098		1.089	-0.009	1	6
HF+	hydrogen fluoride cation	rHF	1.014		1.005	-0.009	1	2
C2H2O2	Ethanedial	rCC	1.526		1.517	-0.009	1	2
CH2	Methylene	rCH	1.085		1.076	-0.009	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.507	-0.009	4	5
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.081	-0.009	1	3
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.083	-0.008	3	9
HBr+	hydrogen bromide cation	rHBr	1.448		1.440	-0.008	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.084	-0.008	2	7
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.489	-0.008	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.745	-0.008	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.452	-0.008	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.083	-0.007	1	3
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.083	-0.007	1	4
HClO4	perchloric acid	rOH	0.980		0.973	-0.007	3	6
CH3CH2CHO	Propanal	rCH	1.096		1.089	-0.007	1	5
CH2CO	Ketene	rCH	1.083		1.076	-0.007	1	4
CH3NH2	methyl amine	rCN	1.471	±0.003	1.464	-0.007	1	2
CH3CCH	propyne	rCH	1.096		1.089	-0.007	1	5
CH3NC	methyl isocyanide	rCH	1.094		1.087	-0.007	1	4
NH2F	monofluoroamine	rNF	1.433		1.426	-0.007	1	2
C6H6	Fulvene	rC=C	1.349	±0.002	1.342	-0.006	1	2
SiC	silicon monocarbide	rCSi	1.722		1.715	-0.006	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.022	-0.006	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.967	-0.006	1	2
CH3NO	nitrosomethane	rCH	1.094		1.088	-0.006	1	4
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.415	-0.006	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.092	-0.006	2	6
C5H8	Cyclopentene	rCC	1.518		1.512	-0.006	2	4
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.409	-0.006	1	2
C7H16	heptane	rCC	1.534		1.529	-0.005	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.013	-0.005	2	6
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.086	-0.005	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.097	-0.005	1	6
SiH3F	monofluorosilane	rSiH	1.476		1.472	-0.005	1	3
SiH3Cl	chlorosilane	rSiH	1.475		1.470	-0.004	1	3
C2H5F	fluoroethane	rCF	1.398	±0.007	1.394	-0.004	1	3
SiH+	silicon monohydride cation	rSiH	1.504		1.500	-0.004	1	2
C6H6	Fulvene	rC=C	1.355	±0.004	1.351	-0.004	3	5
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.089	-0.004	4	8
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.688	-0.004	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.472	-0.004	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.532	-0.004	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.475	-0.004	1	2
C4H6S	Thiophene, 2,5-dihydro-	rCH	1.095		1.091	-0.004	2	6
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.086	-0.004	1	4
CH2O2	Dioxirane	rCH	1.090	±0.002	1.086	-0.004	1	2
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.707	-0.004	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.090	-0.004	4	10
FO	Oxygen monofluoride	rFO	1.354		1.350	-0.004	1	2
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.346	-0.004	1	4
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.078	-0.004	2	5
BH3	boron trihydride	rBH	1.190		1.186	-0.004	1	2
C6H8	1,4-Cyclohexadiene	rCH	1.100		1.096	-0.004	1	11
D2	Deuterium diatomic	rDD	0.742		0.738	-0.004	1	2
C2H5F	fluoroethane	rCH	1.095	±0.007	1.091	-0.004	1	4
HD	Deuterium hydride	rDH	0.741		0.738	-0.004	1	2
H2	Hydrogen diatomic	rHH	0.741		0.738	-0.004	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.096	-0.003	1	6
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.673	-0.003	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.565		1.562	-0.003	3	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.089	-0.003	4	11
C3H8	Propane	rCH	1.096		1.093	-0.003	1	4
CH3CHS	Thioacetaldehyde	rCH	1.090		1.087	-0.003	2	5
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.412	-0.003	1	2
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.272	-0.003	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.272	-0.003	1	2
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.367	-0.003	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.692	-0.003	1	3
C4H8	cyclobutane	rCH	1.093		1.091	-0.003	1	5
CH3NO	nitrosomethane	rCH	1.092		1.090	-0.002	1	5
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.551	-0.002	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.529	-0.002	1	2
C3H6	Cyclopropane	rCH	1.083		1.081	-0.002	1	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.089	-0.002	2	5
CH2NN	diazomethane	rCH	1.075		1.073	-0.002	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.098	-0.002	3	8
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.083	-0.002	1	2
C5H8	Cyclobutane, methylene-	rCC	1.524		1.522	-0.002	1	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.458	-0.002	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.711	-0.002	1	4
C10H8	Azulene	rC:C	1.405	±0.001	1.403	-0.002	2	9
C4H8	cyclobutane	rCH	1.091		1.089	-0.002	1	6
CH2CHF	Ethene, fluoro-	rCH	1.082		1.080	-0.002	1	4
N3	azide radical	rNN	1.181		1.180	-0.001	1	2
C2H5F	fluoroethane	rCH	1.090	±0.007	1.089	-0.001	2	7
BeO	beryllium oxide	rBe=O	1.331		1.330	-0.001	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.509	-0.001	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.356	-0.001	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.514	-0.001	5	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
HS	Mercapto radical	rSH	1.341		1.340	-0.001	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.329	-0.001	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.091	-0.001	3	6
DS	Mercapto-d	rSD	1.341		1.340	-0.001	1	2
C2H5F	fluoroethane	rCH	1.091	±0.007	1.090	-0.001	2	6
C3H4	cyclopropene	rCH	1.088		1.087	-0.001	1	6
C3H3NO	Oxazole	rCO	1.370	±0.002	1.369	-0.001	1	5
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.646	-0.001	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.326	0.000	1	2
C10H8	Azulene	rCH	1.084		1.084	0.000	4	14
BeH	beryllium monohydride	rBeH	1.343		1.342	0.000	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	4	7
CH3CH2CHO	Propanal	rCC	1.523		1.523	0.000	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.075	0.000	2	6
CH3CHS	Thioacetaldehyde	rCH	1.089		1.089	0.000	1	4
C10H8	Azulene	rCH	1.080		1.079	0.000	9	17
C3H3NO	Oxazole	rCH	1.073	±0.001	1.073	0.000	5	8
C6H6	Fulvene	rCH	1.080	±0.005	1.080	0.000	5	11
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.096	0.000	1	5
CH4	Methane	rCH	1.087	±0.001	1.087	0.000	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.329	0.000	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.159	0.000	1	2
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.426	0.000	1	2
C2H2	Acetylene	rCH	1.063		1.063	0.000	1	3
BH	Boron monohydride	rBH	1.232		1.233	0.000	1	2
C5H10	Cyclopropane, 1,1-dimethyl-	rCC	1.514		1.514	0.000	1	4
NSe	Nitrogen monoselenide	rN=Se	1.652		1.652	0.000	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.509	0.000	2	3
CH3CHO	Acetaldehyde	rCH	1.086		1.087	0.001	2	5
PH	phosphorus monohydride	rPH	1.422		1.423	0.001	1	2
CH2NN	diazomethane	rC=N	1.300		1.301	0.001	1	2
CS	carbon monosulfide	rC#S	1.535		1.536	0.001	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.612	0.001	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.972	0.001	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.090	0.001	4	10
C6H6	Fulvene	rCH	1.078	±0.005	1.079	0.001	3	9
CH3Br	methyl bromide	rCH	1.082	±0.001	1.083	0.001	1	3
SiH	Silylidyne	rSiH	1.520		1.521	0.001	1	2
GeH	germylidene	rGeH	1.588		1.589	0.001	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.441	0.001	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.087	0.001	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.093	0.001	1	3
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.553	0.002	3	6
C2H2+	acetylene cation	rCH	1.077	±0.005	1.078	0.002	1	3
AlH	aluminum monohydride	rAlH	1.648		1.649	0.002	1	2
HS-	mercapto anion	rSH	1.343		1.345	0.002	1	2
C3H4	cyclopropene	rCH	1.072		1.074	0.002	2	4
CH2O2	Dioxirane	rCO	1.388	±0.004	1.390	0.002	1	4
CH2CHF	Ethene, fluoro-	rCH	1.077		1.079	0.002	2	5
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.064	0.002	4	5
C5H10	Cyclopropane, 1,1-dimethyl-	rCH	1.080		1.082	0.002	2	6
C2H3	vinyl	rCH	1.085		1.087	0.002	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.090	0.002	4	6
CH3CH2OH	Ethanol	rCH	1.088		1.090	0.002	1	5
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.919	0.002	1	2
H2O	Water	rOH	0.958	±0.000	0.960	0.002	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.464	0.002	1	4
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.255	0.003	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.513	0.003	2	3
BO	boron monoxide	rB=O	1.205		1.207	0.003	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.528		1.531	0.003	1	3
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.920	0.003	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.712	0.003	1	3
CH3CCH	propyne	rCH	1.060		1.063	0.003	3	4
N2O3	Dinitrogen trioxide	rN=O	1.202		1.205	0.003	2	4
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.081	0.003	3	8
C3H6	Cyclopropane	rCC	1.501		1.504	0.003	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.567	0.003	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.932	0.003	1	2
CH	Methylidyne	rCH	1.120		1.123	0.003	1	2
C10H8	Azulene	rCH	1.081		1.085	0.003	1	11
C10H8	Azulene	rCH	1.083		1.086	0.003	5	15
CH3NH2	methyl amine	rCH	1.093	±0.000	1.096	0.003	1	3
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.771	0.004	1	4
DO	Hydroxyl-d	rDO	0.970		0.974	0.004	1	2
OH	Hydroxyl radical	rOH	0.970		0.974	0.004	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.090	0.004	3	5
CH3CH2O	Ethoxy radical	rCH	1.085		1.089	0.004	1	5
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.778	0.004	1	3
CH2NN	diazomethane	rN=N	1.139		1.143	0.004	2	3
NH	Imidogen	rNH	1.036		1.041	0.004	1	2
C6H6	Fulvene	rCC	1.476	±0.008	1.480	0.004	5	6
F2	Fluorine diatomic	rFF	1.412		1.416	0.005	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.091	0.005	1	4
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.089	0.005	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.678	0.005	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.017	0.005	1	2
KF	Potassium Fluoride	rKF	2.171	±0.000	2.176	0.005	1	2
HOBr	Hypobromous acid	rOH	0.961		0.967	0.006	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.351	0.006	2	3
C2	Carbon diatomic	rC=C	1.243		1.249	0.006	1	2
B2	Boron diatomic	rBB	1.590		1.597	0.007	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.231	0.007	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.614	0.007	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.784	0.007	1	4
C4H8O2	Ethyl acetate	rC=O	1.203		1.210	0.007	2	4
C5H8	Ethenylcyclopropane	rCC	1.475		1.482	0.007	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.949	0.007	1	2
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.323	0.007	1	3
C2H2	Acetylene	rC#C	1.203		1.210	0.007	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.498	0.007	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.512	0.007	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.443	0.008	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.179	0.008	1	2
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.714	0.008	1	2
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.770	0.008	1	3
O2	Oxygen diatomic	rO=O	1.208		1.215	0.008	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.089	0.008	1	2
C6H6	Fulvene	rCC	1.470	±0.004	1.478	0.008	1	3
HNCO	Isocyanic acid	rC=O	1.164		1.172	0.009	3	4
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.139	0.009	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.519	0.009	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.201	0.009	2	4
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.189	0.009	1	3
NH2CONH2	Urea	rNH	0.998		1.007	0.009	4	8
CH2CO	Ketene	rC=O	1.162		1.171	0.009	2	3
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.416	0.009	2	3
CH3CH2O	Ethoxy radical	rCH	1.088		1.097	0.009	2	7
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.360	0.010	1	4
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.820	0.010	1	3
CH3CH2OH	Ethanol	rCH	1.086		1.096	0.010	2	8
CN-	cyanide anion	rC#N	1.177	±0.004	1.187	0.010	1	2
C10H8	naphthalene	rC:C	1.410		1.420	0.010	2	3
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.454	0.011	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.707	0.011	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.139	0.011	1	2
MgH	magnesium monohydride	rMgH	1.730		1.741	0.011	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.114	0.011	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.340	0.011	1	3
OH-	hydroxide anion	rOH	0.964		0.975	0.011	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.504	0.011	2	3
P2	Phosphorus diatomic	rP#P	1.893		1.905	0.012	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.748	0.012	1	2
NO+	nitric oxide cation	rN=O	1.066		1.077	0.012	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.062	0.012	1	2
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.178	0.012	2	3
PO2	Phosphorus dioxide	rP=O	1.467		1.478	0.012	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.658	0.012	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.666	0.012	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.319	0.012	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.307	0.012	1	2
C4H8O2	1,3-Dioxane	rCO	1.393		1.405	0.012	1	2
CCl2	dichloromethylene	rCCl	1.711		1.724	0.012	1	2
CF	Fluoromethylidyne	rCF	1.276		1.289	0.012	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.108	0.013	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.129	0.013	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.787	0.013	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.475	0.013	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.945	0.013	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.968	0.013	1	2
C10H8	Azulene	rC:C	1.377		1.391	0.014	5	7
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.761	0.014	1	3
N2	Nitrogen diatomic	rN#N	1.098		1.112	0.014	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.898	0.014	2	3
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.528	0.014	1	3
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.073	0.014	1	3
LiOH	lithium hydroxide	rLiO	1.582		1.596	0.014	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.654	0.014	1	2
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.839	0.014	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.544	0.014	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.273	0.015	1	2
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.890	0.015	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.048	0.015	1	4
C3H5	Allyl radical	rCH	1.069		1.085	0.016	1	2
C2H	Ethynyl radical	rCH	1.047		1.062	0.016	1	3
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.078	0.016	1	2
C10H8	Azulene	rC:C	1.484		1.500	0.016	7	8
LiNH2	lithium amide	rLiN	1.736	±0.003	1.753	0.017	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.942	0.017	1	4
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.519	0.017	1	2
N2O3	Dinitrogen trioxide	rN=O	1.142		1.159	0.017	1	3
CHBr3	bromoform	rCBr	1.924	±0.005	1.941	0.017	1	3
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.085	0.018	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.715	0.018	1	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.873	0.018	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.953	0.019	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.507		1.526	0.019	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.614	0.019	1	2
SiF	silicon monofluoride	rSiF	1.604		1.624	0.020	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.517	0.020	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.616	0.020	1	3
SO+	sulfur monoxide cation	rO=S	1.424		1.444	0.020	1	2
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.434	0.020	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.186	0.020	1	2
GeO	Germanium monoxide	rOGe	1.625		1.645	0.021	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.951	0.021	2	3
C3O2	Carbon suboxide	rC=O	1.146		1.167	0.021	2	4
MgH+	magnesium monohydride cation	rMgH	1.652		1.673	0.022	1	2
S2	Sulfur diatomic	rS=S	1.889		1.911	0.022	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.375	0.022	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.478	0.022	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.663	0.022	1	3
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.613	0.022	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.180	0.023	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.436	0.023	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.078	0.024	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.680	0.024	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.783	0.024	1	2
PO-	phosphorus monoxide anion	rOP	1.540		1.565	0.025	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.529	0.025	2	3
BrF3	Bromine trifluoride	rFBr	1.721		1.746	0.025	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.196	0.025	1	2
LiO	lithium oxide	rLiO	1.688		1.714	0.026	1	2
SO	Sulfur monoxide	rS=O	1.481		1.507	0.026	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.277	0.026	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.605	0.026	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.612	0.027	1	3
SF	Monosulfur monofluoride	rSF	1.599		1.628	0.028	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.915	0.029	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.863	0.029	2	3
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.042	0.029	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.921	0.030	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.193	0.030	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.626	0.030	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.461	0.030	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.660	0.032	1	2
PF+	phosphorus monofluoride cation	rFP	1.500		1.532	0.032	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.393	0.032	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.627	0.033	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.748	0.034	1	3
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.766	0.035	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.580	0.035	1	4
GeF	Germanium monofluoride	rFGe	1.745		1.781	0.036	1	2
SCl	sulfur monochloride	rSCl	1.975		2.011	0.036	1	2
PS	phosphorus sulfide	rP=S	1.900		1.937	0.037	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.026	0.038	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.577	0.038	1	5
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.728	0.039	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.642	0.039	1	3
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.444	0.040	1	4
C2Cl2	dichloroacetylene	rCCl	1.612	±0.030	1.653	0.041	1	3
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.178	0.042	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.708	0.042	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.830	0.043	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.325	0.044	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.657	0.046	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.067	0.047	1	2
KBr	Potassium Bromide	rKBr	2.821	±0.000	2.870	0.049	1	2
BrO	Bromine monoxide	rOBr	1.718		1.771	0.053	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.321	0.056	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.732	0.059	1	2
NaLi	lithium sodium	rLiNa	2.889		2.950	0.061	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.306	0.064	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.514	0.066	5	6
CaF	Calcium monofluoride	rFCa	1.967	±0.001	2.041	0.074	1	2
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.743	0.076	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.071	0.095	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.408	0.106	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.118	0.115	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.712	0.119	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.782	0.127	1	2
CaCl	calcium monochloride	rClCa	2.437		2.567	0.131	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.269	0.229	1	3
CaO	Calcium monoxide	rOCa	1.822		2.124	0.302	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.412	0.313	1	2

402 molecules.