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 PBEPBE/6-311+G(3df,2p)

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.100	-0.430	5	13
SiP	Silicon monophosphide	rSiP	2.078	±0.002	1.991	-0.087	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.279	-0.022	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.578	-0.018	2	5
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCH	1.112		1.095	-0.017	1	5
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCC	1.531		1.514	-0.017	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.580	-0.016	1	2
C2H2O2	Ethanedial	rCH	1.132		1.118	-0.014	1	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.103	-0.014	1	5
C4H8O2	Ethyl acetate	rCH	1.105		1.093	-0.012	1	7
LiOH	lithium hydroxide	rOH	0.969		0.958	-0.011	1	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.319	-0.010	1	4
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.583	-0.010	1	2
CaO	Calcium monoxide	rOCa	1.822		1.814	-0.008	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.098	-0.005	1	6
B2H6	Diborane	rBH	1.200		1.195	-0.005	1	5
CH3NH2	methyl amine	rCN	1.471	±0.003	1.466	-0.005	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.238	-0.005	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.521	-0.004	1	2
CH3ONO	Methyl nitrite	rCH	1.102		1.099	-0.003	1	4
CH3CH2CHO	Propanal	rCC	1.509		1.507	-0.002	2	3
CrH	Chromium hydride	rHCr	1.655	±0.001	1.654	-0.001	1	2
CH3ONO	Methyl nitrite	rCO	1.437		1.436	-0.001	1	2
C8H8	cubane	rCH	1.097		1.096	-0.001	1	9
C4H8O2	Ethyl acetate	rCC	1.515		1.514	-0.001	5	6
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.320	-0.001	1	2
C2H3Cl	Ethene, chloro-	rCH	1.090		1.089	-0.001	1	4
C3H4O	Cyclopropanone	rCC	1.575		1.574	-0.001	3	4
CH3CH2CHO	Propanal	rCC	1.523		1.523	0.000	1	2
B2H6	Diborane	rBH	1.320		1.320	0.000	1	3
HO2	Hydroperoxy radical	rOO	1.331		1.330	0.000	1	2
CH2	Methylene	rCH	1.085		1.085	0.000	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.531	0.000	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.536	0.000	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.098	0.000	1	6
F2	Fluorine diatomic	rFF	1.412		1.412	0.000	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.509	0.001	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.091	0.001	1	3
CH3CH2CHO	Propanal	rCH	1.105		1.106	0.001	2	8
CH3CH(CH3)CH3	Isobutane	rCH	1.100		1.101	0.001	3	6
CH2NH	Methanimine	rCH	1.103		1.104	0.001	1	3
CH3CH2CHO	Propanal	rCH	1.096		1.098	0.002	1	5
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.254	0.002	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.738	0.002	1	2
FO	Oxygen monofluoride	rFO	1.354		1.356	0.002	1	2
CH3ONO	Methyl nitrite	rN=O	1.182		1.184	0.002	6	7
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.092	0.002	1	4
CN	Cyano radical	rC#N	1.172		1.174	0.002	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.976	0.003	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.021	0.003	2	6
C2H2O2	Ethanedial	rCC	1.526		1.529	0.003	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.157	0.003	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.793	0.003	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.094	0.003	1	3
H2CS	Thioformaldehyde	rC=S	1.611		1.614	0.003	1	2
CH3CCH	propyne	rCH	1.096		1.100	0.004	1	5
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.501	0.004	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.415	0.004	1	2
NO+	nitric oxide cation	rN=O	1.066		1.070	0.004	1	2
CH3ONO	Methyl nitrite	rCH	1.090		1.094	0.004	1	3
C2H	Ethynyl radical	rC#C	1.217		1.220	0.004	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.615	0.004	1	2
CH2CO	Ketene	rCH	1.083		1.087	0.004	1	4
N3	azide radical	rNN	1.181		1.185	0.004	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.097	0.004	4	8
C2H2	Acetylene	rC#C	1.203		1.207	0.004	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.229	0.004	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.271	0.005	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.025	0.005	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.099	0.005	4	10
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.297	0.005	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.103	0.005	2	6
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.485	0.005	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.103	0.005	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.095	0.005	2	5
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.759	0.006	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.088	0.006	2	5
C3H8	Propane	rCH	1.096		1.102	0.006	1	4
C10H8	naphthalene	rC:C	1.410		1.416	0.006	2	3
C4H8	cyclobutane	rCH	1.093		1.100	0.006	1	5
HF+	hydrogen fluoride cation	rHF	1.014		1.021	0.006	1	2
CH3OCHO	methyl formate	rCH	1.101		1.107	0.006	3	8
C3H6	Cyclopropane	rCH	1.083		1.089	0.006	1	4
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.122	0.006	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.092	0.007	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.381	0.007	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.716	0.007	1	3
PN	Phosphorus mononitride	rP#N	1.491		1.498	0.007	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.560	0.007	1	2
CF	Fluoromethylidyne	rCF	1.276		1.283	0.007	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.098	0.007	2	5
BH3	boron trihydride	rBH	1.190		1.197	0.007	1	2
BeO	beryllium oxide	rBe=O	1.331		1.338	0.007	1	2
CH3OCHO	methyl formate	rCH	1.086		1.093	0.007	1	5
CH3CH(CH3)CH3	Isobutane	rCH	1.092		1.099	0.007	3	9
OCSe	Carbonyl selenide	rC=O	1.159		1.166	0.007	1	2
C2H2	Acetylene	rCH	1.063		1.071	0.008	1	3
C4H8	cyclobutane	rCH	1.091		1.099	0.008	1	6
CH2CHCH2CH3	1-Butene	rCC	1.493		1.501	0.008	2	3
CCl	carbon monochloride	rCCl	1.649		1.657	0.008	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.107	0.008	2	6
CO	Carbon monoxide	rC#O	1.128	±0.000	1.136	0.008	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.483	0.008	1	2
NF	nitrogen fluoride	rNF	1.317		1.325	0.008	1	2
C3H6	Cyclopropane	rCC	1.501		1.509	0.008	1	2
CCl2O	Phosgene	rC=O	1.177		1.184	0.008	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.123	0.008	3	10
BO	boron monoxide	rB=O	1.205		1.213	0.008	1	2
CH2CO	Ketene	rC=O	1.162		1.170	0.008	2	3
CH3CHO	Acetaldehyde	rCH	1.114		1.122	0.008	1	4
CH4	Methane	rCH	1.087	±0.001	1.096	0.009	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.590	0.009	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.661	0.009	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.101	0.009	3	6
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.100	0.009	1	2
CH3OCHO	methyl formate	rCO	1.437		1.446	0.009	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.806	0.009	1	2
C3H4	cyclopropene	rCH	1.088		1.097	0.009	1	6
CH2CHF	Ethene, fluoro-	rCH	1.082		1.091	0.009	1	4
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.267	0.009	1	2
H2	Hydrogen diatomic	rHH	0.741		0.751	0.009	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.095	0.009	2	5
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.544	0.010	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.657	0.010	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.896	0.010	1	2
O2	Oxygen diatomic	rO=O	1.208		1.217	0.010	1	2
CH3CH2Cl	Ethyl chloride	rCH	1.086		1.096	0.010	2	7
CH3Br	methyl bromide	rCH	1.082	±0.001	1.092	0.010	1	3
CH3CCH	propyne	rCH	1.060		1.070	0.010	3	4
C2H3Cl	Ethene, chloro-	rCH	1.079		1.089	0.010	2	5
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.605	0.010	1	2
CH3CH2Cl	Ethyl chloride	rCH	1.090		1.101	0.010	1	3
P2	Phosphorus diatomic	rP#P	1.893		1.904	0.010	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.099	0.011	1	5
H2O	Water	rOH	0.958	±0.000	0.969	0.011	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.340	0.011	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.706	0.011	1	3
BS	boron sulfide	rBS	1.609		1.620	0.011	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.099	0.011	4	6
C2H2+	acetylene cation	rCH	1.077	±0.005	1.088	0.011	1	3
C3H4	cyclopropene	rCH	1.072		1.083	0.011	2	4
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.103	0.011	1	3
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.182	0.011	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.089	0.012	2	5
CHONH2	formamide	rNH	1.001		1.013	0.012	3	6
C4H8O2	Ethyl acetate	rC=O	1.203		1.215	0.012	2	4
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.097	0.012	2	4
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.709	0.012	1	3
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.338	0.012	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.779	0.012	1	4
HS-	mercapto anion	rSH	1.343		1.356	0.012	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.102	0.013	1	4
BeF	Beryllium monofluoride	rBeF	1.361		1.374	0.013	1	2
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCCl	1.790		1.803	0.013	1	3
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.288	0.013	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.930	0.013	1	2
OH	Hydroxyl radical	rOH	0.970		0.983	0.013	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.493	0.013	1	2
PS	phosphorus sulfide	rP=S	1.900		1.914	0.014	1	2
NH	Imidogen	rNH	1.036		1.050	0.014	1	2
CH3OCHO	methyl formate	rCO	1.334		1.348	0.014	2	3
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.956	0.014	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.107	0.014	1	3
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.358	0.014	2	3
BrO	Bromine monoxide	rOBr	1.718		1.732	0.014	1	2
CHONH2	formamide	rNH	1.001		1.015	0.014	3	5
SCl	sulfur monochloride	rSCl	1.975		1.989	0.014	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.359	0.014	2	3
HOBr	Hypobromous acid	rOH	0.961		0.975	0.014	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.490	0.014	1	3
BeH	beryllium monohydride	rBeH	1.343		1.357	0.014	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.691	0.014	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.376	0.015	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.490	0.015	1	3
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.172	0.015	1	2
HS	Mercapto radical	rSH	1.341		1.356	0.015	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.986	0.015	1	3
C2H3	vinyl	rCH	1.085		1.101	0.016	2	4
SO+	sulfur monoxide cation	rO=S	1.424		1.440	0.016	1	2
PH	phosphorus monohydride	rPH	1.422		1.438	0.016	1	2
LiO	lithium oxide	rLiO	1.688		1.704	0.016	1	2
CH	Methylidyne	rCH	1.120		1.136	0.016	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.100	0.016	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.332	0.017	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.479	0.017	1	2
AlO	Aluminum monoxide	rAlO	1.618		1.635	0.017	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.068	0.017	1	2
NH2CONH2	Urea	rNH	0.998		1.015	0.017	4	8
BH	Boron monohydride	rBH	1.232		1.250	0.018	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.432	0.018	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.795	0.018	1	4
Cl2	Chlorine diatomic	rClCl	1.988		2.006	0.018	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.369	0.018	1	4
PO	Phosphorus monoxide	rP=O	1.476		1.494	0.018	1	2
CCl2O	Phosgene	rCCl	1.737		1.755	0.018	2	3
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.544	0.019	1	3
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.529	0.019	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.583	0.019	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.944	0.019	1	4
H2Se	Hydrogen selenide	rSeH	1.460		1.479	0.019	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.454	0.019	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.441	0.019	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.953	0.019	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.106	0.020	2	8
AlS	Aluminum sulfide	rAlS	2.029		2.049	0.020	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.349	0.020	1	3
HBr+	hydrogen bromide cation	rHBr	1.448		1.469	0.021	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.483	0.021	1	4
S2	Sulfur diatomic	rS=S	1.889		1.911	0.022	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.948	0.022	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.055	0.022	1	4
MgOH	magnesium hydroxide	rOH	0.940		0.962	0.022	1	3
Cl2+	chlorine diatomic cation	rClCl	1.892		1.913	0.022	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.478	0.022	1	2
GeO	Germanium monoxide	rOGe	1.625		1.647	0.022	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.662	0.022	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.952	0.022	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.158	0.022	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.084	0.023	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.878	0.023	1	2
SO	Sulfur monoxide	rS=O	1.481		1.504	0.023	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.483	0.023	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.630	0.023	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.857	0.023	2	3
AsH3	Arsine	rAsH	1.511	±0.000	1.534	0.024	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.908	0.024	2	3
SiH	Silylidyne	rSiH	1.520		1.545	0.025	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.602	0.025	1	5
ZnH+	Zinc, protonated	rHZn	1.515		1.540	0.025	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.171	0.025	2	4
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.456	0.025	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.654	0.025	1	2
C3H5	Allyl radical	rCH	1.069		1.095	0.026	1	2
NaLi	lithium sodium	rLiNa	2.889		2.915	0.026	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.307	0.026	1	2
GeH	germylidene	rGeH	1.588		1.615	0.027	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.542	0.027	1	3
C2H	Ethynyl radical	rCH	1.047		1.074	0.027	1	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.193	0.027	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.191	0.027	1	2
MgH	magnesium monohydride	rMgH	1.730		1.757	0.027	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.279	0.028	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.628	0.028	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.096	0.029	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.625	0.030	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.790	0.031	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.565	0.031	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.091	0.033	1	3
PF2	Phosphorus difluoride	rPF	1.579		1.614	0.035	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.307	0.035	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.131	0.036	1	2
SiF	silicon monofluoride	rSiF	1.604		1.640	0.036	1	2
HNO3	Nitric acid	rNO	1.406		1.442	0.036	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.693	0.038	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.391	0.039	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.334	0.039	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.629	0.039	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.771	0.040	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.686	0.040	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.787	0.042	1	2
CH3ONO	Methyl nitrite	rNO	1.398		1.441	0.043	2	6
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.589	0.044	1	4
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.818	0.044	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.762	0.048	1	3
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.580	0.050	1	2
MgOH	magnesium hydroxide	rMgO	1.767		1.818	0.051	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.514	0.066	5	6
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.176	0.095	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.414	0.315	1	2

269 molecules.