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 mPW1PW91/3-21G*

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.096	-0.434	5	13
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.596	-0.148	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	1.903	-0.148	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.826	-0.100	1	2
CuH	Copper monohydride	rCuH	1.463		1.367	-0.096	1	2
NaBr	Sodium Bromide	rNaBr	2.502	±0.000	2.434	-0.068	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.728	-0.047	1	2
C6H6	Fulvene	rCH	1.130	±0.030	1.085	-0.045	2	7
KF	Potassium Fluoride	rKF	2.171	±0.000	2.126	-0.045	1	2
C2Cl2	dichloroacetylene	rC#C	1.246	±0.030	1.202	-0.044	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.538	-0.044	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.525	-0.039	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.091	-0.035	3	7
MgOH	magnesium hydroxide	rMgO	1.767		1.732	-0.035	1	2
C2H2O2	Ethanedial	rCH	1.132		1.101	-0.031	1	3
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.522	-0.024	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.712	-0.024	1	2
C7H16	heptane	rCH	1.121	±0.007	1.099	-0.022	1	8
AlBr	Aluminum monobromide	rAlBr	2.295		2.272	-0.022	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.536		1.516	-0.020	1	5
C6H5OCH3	Anisole	rCO	1.399		1.379	-0.020	1	7
C9H8	Indene	rCC	1.415	±0.170	1.396	-0.019	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.098	-0.019	1	5
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.093	-0.018	3	4
Si(CH3)4	tetramethylsilane	rCH	1.115	±7.000	1.098	-0.017	2	6
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.255	-0.017	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.089	-0.016	1	7
As4	Arsenic tetramer	rAsAs	2.435		2.419	-0.016	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.084	-0.015	1	6
C2H2O2	Ethanedial	rCC	1.526		1.513	-0.013	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.361	-0.013	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.308	-0.013	1	2
LiO	lithium oxide	rLiO	1.688		1.676	-0.012	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.269	-0.012	1	2
C8H8	cubane	rCH	1.097		1.085	-0.012	1	9
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.762	-0.012	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.922	-0.010	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.932	-0.010	1	2
C6H6	Fulvene	rC=C	1.349	±0.002	1.339	-0.010	1	2
CH3ONO	Methyl nitrite	rCH	1.102		1.092	-0.010	1	4
CH3CH2CHO	Propanal	rCH	1.103		1.093	-0.010	1	6
B2H6	Diborane	rBH	1.200		1.191	-0.009	1	5
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.161	-0.009	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.106	-0.009	3	10
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.321	-0.008	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.885	-0.008	1	2
S2+	sulfur diatomic cation	rS=S	1.825	±0.010	1.817	-0.008	1	2
C2H	Ethynyl radical	rC#C	1.217		1.209	-0.008	1	2
CH2NH	Methanimine	rCH	1.103		1.096	-0.007	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.107	-0.007	1	4
C10H8	Azulene	rC:C	1.414		1.407	-0.007	7	9
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.070	-0.007	1	2
CH2NN	diazomethane	rC=N	1.300		1.293	-0.007	1	2
CH2O2	Dioxirane	rCH	1.090	±0.002	1.084	-0.006	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.097	-0.006	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.086	-0.006	2	7
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.347	-0.005	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.086	-0.005	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.219	-0.005	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.100	-0.005	2	8
CH3CH2OH	Ethanol	rCH	1.098		1.093	-0.005	1	6
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.356	-0.005	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.287	-0.005	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.091	-0.005	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.086	-0.005	3	9
C10H8	Azulene	rC:C	1.398		1.393	-0.005	1	3
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.475	-0.005	1	2
CH2	Methylene	rCH	1.085		1.081	-0.004	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.642	-0.004	1	2
CH3NO	nitrosomethane	rCH	1.094		1.090	-0.004	1	4
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.651	-0.004	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.086	-0.004	1	3
CH3CH(CH3)CH3	Isobutane	rCH	1.100		1.097	-0.003	3	6
C5H8	Ethenylcyclopropane	rCC	1.475		1.472	-0.003	1	2
C6H5OH	phenol	rC:C	1.398		1.395	-0.003	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.093	-0.003	1	5
C4H8O2	Ethyl acetate	rCC	1.508		1.505	-0.003	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.163	-0.003	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.072	-0.003	2	6
PS	phosphorus sulfide	rP=S	1.900		1.897	-0.003	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.262	-0.003	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.852	-0.002	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.088	-0.002	1	3
C3H3NO	Oxazole	rCH	1.075	±0.001	1.073	-0.002	4	7
BrF5	bromine pentafluoride	rFBr	1.774	±0.003	1.772	-0.002	1	3
C6H6	Fulvene	rC=C	1.355	±0.004	1.353	-0.002	3	5
CH3ONO	Methyl nitrite	rCH	1.090		1.088	-0.002	1	3
B2H6	Diborane	rBH	1.320		1.318	-0.002	1	3
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.088	-0.002	1	4
C3H3NO	Oxazole	rCH	1.073	±0.001	1.071	-0.002	5	8
H2CS	Thioformaldehyde	rC=S	1.611		1.609	-0.002	1	2
NS+	nitrogen sulfide cation	rNS	1.440		1.438	-0.002	1	2
SiC	silicon monocarbide	rCSi	1.722		1.720	-0.002	1	2
C3H4	cyclopropene	rCH	1.072		1.071	-0.001	2	4
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.089	-0.001	1	4
CH3NC	methyl isocyanide	rCH	1.094		1.093	-0.001	1	4
CH2CO	Ketene	rCH	1.083		1.081	-0.001	1	4
C2H2	Acetylene	rCH	1.063		1.062	-0.001	1	3
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.081	-0.001	2	5
C3H4	cyclopropene	rCH	1.088		1.087	-0.001	1	6
BrF3	Bromine trifluoride	rFBr	1.810	±0.000	1.809	-0.001	1	3
C8H8	cyclooctatetraene	rC=C	1.337	±0.001	1.336	-0.001	1	2
C6H6	Fulvene	rCH	1.080	±0.005	1.080	0.000	5	11
C10H8	Azulene	rCH	1.080		1.079	0.000	9	17
C3H6	Cyclopropane	rCH	1.083		1.083	0.000	1	4
CH3CCH	propyne	rCH	1.096		1.096	0.000	1	5
C4H8	cyclobutane	rCH	1.093		1.093	0.000	1	5
CH3CH2CHO	Propanal	rCC	1.509		1.509	0.000	2	3
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.553	0.000	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.253	0.000	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.471	0.000	1	2
C4H8	cyclobutane	rCH	1.091		1.091	0.000	1	6
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.094	0.000	4	10
C2H5F	fluoroethane	rCH	1.095	±0.007	1.095	0.000	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.093	0.000	4	8
HCCCN	Cyanoacetylene	rCH	1.062	±0.001	1.063	0.000	4	5
C5H8	Cyclopentene	rCC	1.518		1.518	0.000	2	4
C6H5OH	phenol	rCH	1.082		1.082	0.000	4	11
C4H6S	Thiophene, 2,5-dihydro-	rCH	1.095		1.095	0.000	2	6
CH2CHF	Ethene, fluoro-	rCH	1.082		1.083	0.001	1	4
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.103	0.001	1	6
C2H2	Acetylene	rC#C	1.203		1.203	0.001	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.099	0.001	2	6
C3H8	Propane	rCH	1.096		1.097	0.001	1	4
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.092	0.001	2	5
C6H6	Fulvene	rCH	1.078	±0.005	1.079	0.001	3	9
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.093	0.001	4	11
CH3CHS	Thioacetaldehyde	rCH	1.090		1.091	0.001	2	5
C2H2+	acetylene cation	rCH	1.077	±0.005	1.078	0.001	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.101	0.001	3	8
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.526	0.001	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.100	0.001	1	6
C6H5OH	phenol	rCH	1.084		1.085	0.001	2	9
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.100	0.001	2	6
CH3CCH	propyne	rCH	1.060		1.061	0.001	3	4
C8H8	cyclooctatetraene	rCC	1.470	±0.001	1.472	0.001	1	5
C6H8	1,4-Cyclohexadiene	rCH	1.100		1.101	0.001	1	11
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.714	0.001	1	4
C10H8	Azulene	rC:C	1.405	±0.001	1.406	0.001	2	9
IBr	Iodine monobromide	rBrI	2.469	±0.000	2.470	0.002	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.087	0.002	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.159	0.002	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.020	0.002	2	6
CH3NO	nitrosomethane	rCH	1.092		1.094	0.002	1	5
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.779	0.002	1	4
C10H8	Azulene	rCH	1.084		1.086	0.002	4	14
CH3NC	methyl isocyanide	rCN	1.426	±0.003	1.428	0.002	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.317	0.002	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.755	0.002	1	2
C3H4O	Cyclopropanone	rCC	1.575		1.577	0.002	3	4
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.932	0.002	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.512	0.002	2	3
SiH3Cl	chlorosilane	rSiCl	2.051		2.053	0.002	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.711	0.002	1	3
C2H5F	fluoroethane	rCH	1.091	±0.007	1.094	0.003	2	6
C7H16	heptane	rCC	1.534		1.537	0.003	1	2
CH2NN	diazomethane	rCH	1.075		1.078	0.003	1	4
C2H5F	fluoroethane	rCH	1.090	±0.007	1.093	0.003	2	7
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.676	0.003	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.748	0.003	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.698	0.003	1	3
LiOH	lithium hydroxide	rOH	0.969		0.973	0.003	1	3
C4H8O2	Ethyl acetate	rCC	1.515		1.518	0.003	5	6
CH3CH(CH3)CH3	Isobutane	rCH	1.092		1.096	0.004	3	9
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.100	0.004	1	5
PF5	Phosphorus pentafluoride	rFP	1.577		1.581	0.004	1	5
D2	Deuterium diatomic	rDD	0.742		0.746	0.004	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.096	0.004	3	6
H2	Hydrogen diatomic	rHH	0.741		0.746	0.004	1	2
HD	Deuterium hydride	rDH	0.741		0.746	0.004	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.501	0.004	1	2
CH3I	methyl iodide	rCH	1.084	±0.003	1.088	0.004	1	3
CH3CHS	Thioacetaldehyde	rCH	1.089		1.093	0.004	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.096	0.004	1	3
CH2CHF	Ethene, fluoro-	rCH	1.077		1.082	0.005	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.094	0.005	4	10
CH3CH2CHO	Propanal	rCC	1.523		1.528	0.005	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.091	0.005	2	5
C10H8	naphthalene	rC:C	1.410		1.415	0.005	2	3
AlS	Aluminum sulfide	rAlS	2.029		2.034	0.005	1	2
CH4	Methane	rCH	1.087	±0.001	1.092	0.005	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.795	0.005	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.093	0.005	4	6
AsF5	Arsenic pentafluoride	rAsF	1.711	±0.005	1.716	0.005	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.091	0.005	1	5
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.698	0.005	1	2
BH3	boron trihydride	rBH	1.190		1.196	0.006	1	2
C10H8	Azulene	rCH	1.083		1.088	0.006	5	15
CH3CH2OH	Ethanol	rCH	1.088		1.094	0.006	1	5
CH3SeH	Methane selenol	rSeH	1.473	±0.020	1.479	0.006	1	3
SiH4	Silane	rSiH	1.480	±0.000	1.486	0.006	1	2
CHBr3	bromoform	rCBr	1.924	±0.005	1.930	0.006	1	3
C10H8	Azulene	rCH	1.081		1.087	0.006	1	11
CH3CH2CH2CH3	Butane	rCC	1.531		1.537	0.006	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.084	0.006	3	8
SiI4	silicon tetraiodide	rSiI	2.432	±0.005	2.438	0.006	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.497	0.006	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.091	0.006	2	4
SSO	Disulfur monoxide	rS=S	1.884		1.890	0.006	2	3
CH3Br	methyl bromide	rCH	1.082	±0.001	1.089	0.006	1	3
ICN	Cyanogen iodide	rC#N	1.160	±0.000	1.167	0.006	2	3
SiH3Cl	chlorosilane	rSiH	1.475		1.481	0.006	1	3
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.653	0.006	1	2
S2	Sulfur diatomic	rS=S	1.889		1.896	0.006	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.035	0.006	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.040	0.007	1	4
PH	phosphorus monohydride	rPH	1.422		1.429	0.007	1	2
CN	Cyano radical	rC#N	1.172		1.179	0.007	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.093	0.007	3	5
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.482	0.007	1	2
HS	Mercapto radical	rSH	1.341		1.348	0.007	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.603	0.007	1	3
CH2CHCH2CH3	1-Butene	rCC	1.536		1.543	0.007	1	2
C3H8O2	1,3-Propanediol	rOH	0.980		0.987	0.007	6	8
SiF	silicon monofluoride	rSiF	1.604		1.612	0.007	1	2
C6H5OH	phenol	rCH	1.076		1.083	0.007	3	10
C6H6	Fulvene	rCC	1.476	±0.008	1.484	0.008	5	6
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.092	0.008	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.544		1.552	0.008	3	4
C2H3	vinyl	rCH	1.085		1.093	0.008	2	4
SiH3F	monofluorosilane	rSiH	1.476		1.484	0.008	1	3
SiH+	silicon monohydride cation	rSiH	1.504		1.512	0.008	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.127	0.008	1	3
HSSSH	trisulfane	rSS	2.054	±0.000	2.062	0.008	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.094	0.008	1	4
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.933	0.008	1	4
CH3CH2O	Ethoxy radical	rCH	1.085		1.093	0.008	1	5
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.283	0.008	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.740	0.009	1	2
KBr	Potassium Bromide	rKBr	2.821	±0.000	2.829	0.009	1	2
C10H8	Azulene	rC:C	1.377		1.386	0.009	5	7
AlI	Aluminum monoiodide	rAlI	2.537	±0.000	2.546	0.009	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.283	0.009	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.469	0.009	1	2
CHONH2	formamide	rNH	1.001		1.010	0.009	3	6
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.430	0.009	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.071	0.009	1	2
BS	boron sulfide	rBS	1.609		1.619	0.010	1	2
C8H8	cyclooctatetraene	rCH	1.079	±0.001	1.089	0.010	1	9
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.146	0.010	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.540	0.010	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.605	0.010	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.339	0.010	1	4
NH2CONH2	Urea	rNH	0.998		1.008	0.010	4	8
XeF2	Xenon difluoride	rFXe	1.974	±0.000	1.985	0.011	1	2
C4H6O	Cyclobutanone	rCC	1.556		1.567	0.011	3	5
C5H8	Cyclobutane, methylene-	rCC	1.524		1.535	0.011	1	3
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.546	0.011	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.601	0.011	1	2
C6H6	Fulvene	rCC	1.470	±0.004	1.481	0.011	1	3
HBr+	hydrogen bromide cation	rHBr	1.448		1.460	0.011	1	2
CHONH2	formamide	rNH	1.001		1.013	0.012	3	5
SiH	Silylidyne	rSiH	1.520		1.532	0.012	1	2
CS	carbon monosulfide	rC#S	1.535		1.547	0.012	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.946	0.012	1	2
HS-	mercapto anion	rSH	1.343		1.355	0.012	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.105	0.012	1	3
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.748	0.012	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.079	0.012	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.110	0.012	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.506	0.013	2	3
CN-	cyanide anion	rC#N	1.177	±0.004	1.190	0.013	1	2
Si(CH3)4	tetramethylsilane	rSiC	1.875	±0.002	1.888	0.013	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.025	0.013	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.428	0.014	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.519	0.014	1	2
NO+	nitric oxide cation	rN=O	1.066		1.080	0.014	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.100	0.014	2	8
CH3NC	methyl isocyanide	rC#N	1.166	±0.003	1.180	0.014	2	3
SiH2F2	difluorosilane	rSiH	1.462		1.476	0.015	1	4
CH3CH2O	Ethoxy radical	rCH	1.088		1.103	0.015	2	7
Cl2+	chlorine diatomic cation	rClCl	1.892		1.907	0.015	1	2
C2	Carbon diatomic	rC=C	1.243		1.258	0.015	1	2
SCl	sulfur monochloride	rSCl	1.975		1.991	0.016	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.528		1.544	0.016	1	3
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.342	0.016	1	2
CH3CH(NH2)COOH	Alanine	rCC	1.509		1.525	0.016	2	3
PF2	Phosphorus difluoride	rPF	1.579		1.595	0.016	1	2
C6H5OCH3	Anisole	rCO	1.433		1.449	0.016	7	8
C3O2	Carbon suboxide	rC=C	1.251		1.267	0.016	1	2
C6H5OH	phenol	rCO	1.364		1.380	0.016	1	7
C2H	Ethynyl radical	rCH	1.047		1.063	0.016	1	3
OCSe	Carbonyl selenide	rC=O	1.159		1.175	0.016	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.565		1.582	0.017	3	4
CH2NN	diazomethane	rN=N	1.139		1.156	0.017	2	3
SOCl2	thionyl chloride	rS=O	1.443	±0.006	1.460	0.017	1	2
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.367	0.017	1	4
C3H6	Cyclopropane	rCC	1.501		1.518	0.017	1	2
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.387	0.017	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.527	0.017	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.133	0.018	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.478	0.018	1	2
XeF4	Xenon tetrafluoride	rFXe	1.935	±0.000	1.953	0.018	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.077	0.018	1	3
I2	Iodine diatomic	rII	2.665		2.684	0.018	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.481	0.019	1	2
BeF	Beryllium monofluoride	rBeF	1.361		1.380	0.019	1	2
C3H5	Allyl radical	rCH	1.069		1.088	0.019	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.032	0.019	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.223	0.020	2	4
N3	azide radical	rNN	1.181		1.201	0.020	1	2
BH	Boron monohydride	rBH	1.232		1.252	0.020	1	2
C10H8	Azulene	rC:C	1.484		1.504	0.020	7	8
C2H5F	fluoroethane	rCF	1.398	±0.007	1.418	0.020	1	3
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.151	0.020	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.365	0.021	2	3
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.727	0.021	1	2
CH2CO	Ketene	rC=O	1.162		1.183	0.021	2	3
AlO	Aluminum monoxide	rAlO	1.618		1.639	0.021	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.788	0.021	1	4
CrH	Chromium hydride	rHCr	1.655	±0.001	1.676	0.021	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.606	0.021	1	3
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.697	0.021	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.087	0.021	1	4
BeH	beryllium monohydride	rBeH	1.343		1.364	0.021	1	2
HClO4	perchloric acid	rOH	0.980		1.001	0.021	3	6
BN	boron nitride	rB=N	1.325		1.346	0.021	1	2
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.213	0.021	2	4
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.489	0.022	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.547	0.022	1	2
ICN	Cyanogen iodide	rCI	1.992	±0.000	2.014	0.022	1	2
C2Cl2	dichloroacetylene	rCCl	1.612	±0.030	1.635	0.023	1	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.151	0.023	1	2
CH	Methylidyne	rCH	1.120		1.143	0.023	1	2
C4H6O	Cyclobutanone	rCC	1.527		1.550	0.023	2	3
SO+	sulfur monoxide cation	rO=S	1.424		1.447	0.023	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.810	0.024	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.979	0.024	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.558	0.024	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.196	0.025	1	2
N2O3	Dinitrogen trioxide	rN=O	1.217		1.242	0.025	2	5
AsH3	Arsine	rAsH	1.511	±0.000	1.536	0.025	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.859	0.025	2	3
C5H7N	Cyclobutanecarbonitrile	rCC	1.551		1.576	0.025	3	6
BeO	beryllium oxide	rBe=O	1.331		1.356	0.026	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.625	0.026	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.383	0.026	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.502	0.026	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	1.000	0.026	1	2
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.342	0.026	1	3
GeO	Germanium monoxide	rOGe	1.625		1.651	0.027	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.015	0.027	1	2
HOI	Hypoiodous acid	rOI	1.994	±0.000	2.021	0.027	1	2
IF	Iodine monofluoride	rFI	1.910		1.938	0.028	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.915	0.028	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.787	0.028	1	2
F2	Fluorine diatomic	rFF	1.412		1.440	0.028	1	2
HClO4	perchloric acid	rOCl	1.641	±0.002	1.669	0.028	1	3
C3H3NO	Oxazole	rCO	1.370	±0.002	1.398	0.028	1	5
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.442	0.028	1	2
MgH+	magnesium monohydride cation	rMgH	1.652		1.681	0.029	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.374	0.029	2	3
CI4	tetraiodomethane	rCI	2.157	±0.010	2.186	0.029	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.444	0.029	1	2
HOI	Hypoiodous acid	rOH	0.967	±0.008	0.997	0.030	1	3
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.461	0.030	1	2
MgOH	magnesium hydroxide	rOH	0.940		0.970	0.030	1	3
SSO	Disulfur monoxide	rS=O	1.456		1.486	0.030	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.443	0.030	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.695	0.030	1	2
BO	boron monoxide	rB=O	1.205		1.235	0.030	1	2
MgH	magnesium monohydride	rMgH	1.730		1.760	0.030	1	2
HI	Hydrogen iodide	rHI	1.609	±0.000	1.640	0.031	1	2
CH3ONO	Methyl nitrite	rCO	1.437		1.468	0.031	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.535	0.031	2	3
GeH	germylidene	rGeH	1.588		1.619	0.031	1	2
HO2	Hydroperoxy radical	rOH	0.971		1.002	0.031	1	3
H2O	Water	rOH	0.958	±0.000	0.989	0.032	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.829	0.032	1	2
NH	Imidogen	rNH	1.036		1.069	0.033	1	2
H2Te	Hydrogen Telluride	rHTe	1.651	±0.000	1.684	0.033	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.640	0.033	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.445	0.034	1	2
TeH	Telluryl radical	rHTe	1.656	±0.000	1.690	0.034	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.362	0.034	1	3
SbH3	Stibine	rSbH	1.700	±0.000	1.734	0.034	1	2
CH3I	methyl iodide	rCI	2.136	±0.002	2.170	0.034	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.188	0.034	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.386	0.035	1	4
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.550	0.035	1	3
PF+	phosphorus monofluoride cation	rFP	1.500		1.536	0.036	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.688	0.036	1	2
HOBr	Hypobromous acid	rOH	0.961		0.998	0.037	1	2
N2O3	Dinitrogen trioxide	rN=O	1.142		1.179	0.037	1	3
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.201	0.037	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.183	0.037	2	4
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.583	0.038	1	4
LiI	Lithium Iodide	rLiI	2.392	±0.000	2.430	0.038	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.535	0.038	1	2
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.802	0.040	1	3
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.579	0.040	1	5
OH	Hydroxyl radical	rOH	0.970		1.010	0.041	1	2
ICl	Iodine monochloride	rClI	2.321	±0.000	2.362	0.041	1	2
B2	Boron diatomic	rBB	1.590		1.632	0.042	1	2
NH2F	monofluoroamine	rNF	1.433		1.475	0.042	1	2
CH3ONO	Methyl nitrite	rN=O	1.182		1.225	0.043	6	7
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.450	0.043	2	3
C4H8O2	1,3-Dioxane	rCO	1.393		1.436	0.043	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.638	0.043	1	2
AsF5	Arsenic pentafluoride	rAsF	1.656	±0.004	1.699	0.043	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.310	0.043	1	2
CH2O2	Dioxirane	rOO	1.516	±0.003	1.559	0.043	4	5
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.683	0.043	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.790	0.043	1	3
PO-	phosphorus monoxide anion	rOP	1.540		1.583	0.043	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.224	0.044	1	3
N2O3	Dinitrogen trioxide	rN=O	1.202		1.246	0.044	2	4
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.961	0.044	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.742	0.044	1	3
BrF3	Bromine trifluoride	rFBr	1.721		1.765	0.044	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.961	0.044	1	2
SO	Sulfur monoxide	rS=O	1.481		1.526	0.044	1	2
C5H8	Bicyclo[2.1.0]pentane	rCC	1.507		1.552	0.045	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.673	0.045	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.741	0.045	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.976	0.046	2	3
CF	Fluoromethylidyne	rCF	1.276		1.324	0.048	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.452	0.048	1	4
TeO	Tellurium monoxide	rO=Te	1.825		1.876	0.051	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.066	0.052	1	2
BrF5	bromine pentafluoride	rFBr	1.689	±0.008	1.742	0.053	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.656	0.053	1	3
CCl	carbon monochloride	rCCl	1.649		1.704	0.055	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.076	0.056	1	2
CCl2	dichloromethylene	rCCl	1.711		1.767	0.056	1	2
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.033	0.057	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.655	0.059	2	5
CaF	Calcium monofluoride	rFCa	1.967	±0.001	2.026	0.059	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.657	0.061	1	2
HNO3	Nitric acid	rNO	1.406		1.469	0.063	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.451	0.063	1	4
BrO	Bromine monoxide	rOBr	1.718		1.781	0.063	1	2
FO	Oxygen monofluoride	rFO	1.354		1.421	0.066	1	2
CH3ONO	Methyl nitrite	rNO	1.398		1.465	0.067	2	6
O2+	diatomic oxygen cation	rOO	1.116		1.184	0.068	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.518	0.070	5	6
NF	nitrogen fluoride	rNF	1.317		1.388	0.071	1	2
KCl	Potassium Chloride	rKCl	2.667	±0.000	2.738	0.071	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.316	0.074	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.335	0.077	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.412	0.082	1	2
O2	Oxygen diatomic	rO=O	1.208		1.289	0.082	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.693	0.083	1	2
OH-	hydroxide anion	rOH	0.964		1.050	0.086	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.803	0.089	1	3
NaLi	lithium sodium	rLiNa	2.889		2.979	0.090	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.686	0.092	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.766	0.093	1	2
Cu2	Copper diatomic	rCuCu	2.220		2.333	0.113	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.440	0.139	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.225	0.144	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.167	0.165	1	2
CaCl	calcium monochloride	rClCa	2.437		2.608	0.171	1	2
CaO	Calcium monoxide	rOCa	1.822		2.037	0.215	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.268	0.228	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.444	0.345	1	2

456 molecules.