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(T)/6-31G**

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.093	-0.437	5	13
LiO	lithium oxide	rLiO	1.688		1.619	-0.069	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.010	-0.068	1	2
Si2	Silicon diatomic	rSiSi	2.246		2.180	-0.066	1	2
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.683	-0.062	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.014	-0.037	1	2
C2H2O2	Ethanedial	rCH	1.132		1.103	-0.029	1	3
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.297	-0.023	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.270	-0.022	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.096	-0.021	1	5
HS+	sulfur monohydride cation	rSH	1.374		1.358	-0.016	1	2
LiOH	lithium hydroxide	rOH	0.969		0.953	-0.016	1	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.460	-0.015	1	2
B2H6	Diborane	rBH	1.200		1.185	-0.015	1	5
HeH+	Helium hydride cation	rHHe	0.790		0.776	-0.014	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.090	-0.013	1	6
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.467	-0.013	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.523	-0.012	1	2
B2H6	Diborane	rBH	1.320		1.309	-0.011	1	3
CH2NH	Methanimine	rCH	1.103		1.093	-0.010	1	3
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.516	-0.009	1	3
C2H3Cl	Ethene, chloro-	rCH	1.090		1.081	-0.009	1	4
HCl+	hydrogen chloride cation	rHCl	1.315		1.307	-0.008	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.097	-0.008	2	8
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.459	-0.008	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.091	-0.007	1	6
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.337	-0.007	2	3
CH3CH2CHO	Propanal	rCH	1.115		1.108	-0.007	3	10
CH3CHO	Acetaldehyde	rCH	1.114		1.107	-0.007	1	4
CH2	Methylene	rCH	1.085		1.078	-0.007	1	2
C2H2O2	Ethanedial	rCC	1.526		1.519	-0.007	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.083	-0.007	1	3
HF+	hydrogen fluoride cation	rHF	1.014		1.008	-0.007	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.919	-0.007	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.084	-0.006	1	4
HBr+	hydrogen bromide cation	rHBr	1.448		1.443	-0.006	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.324	-0.005	1	4
CH3NHCH3	Dimethylamine	rCH	1.098		1.093	-0.005	3	7
H2Se	Hydrogen selenide	rSeH	1.460		1.455	-0.005	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.085	-0.005	1	3
C5H6	Propellane	rCC	1.525	±0.002	1.520	-0.005	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.091	-0.005	1	5
NH4+	ammonium cation	rHN	1.029	±0.000	1.024	-0.005	1	2
CH3CCH	propyne	rCH	1.096		1.091	-0.005	1	5
CH2CO	Ketene	rCH	1.083		1.078	-0.005	1	4
CH3NO	nitrosomethane	rCH	1.094		1.089	-0.005	1	4
P2H4	Diphosphine	rPH	1.417		1.412	-0.005	1	3
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.410	-0.004	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.417	-0.004	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.970	-0.003	1	2
D2	Deuterium diatomic	rDD	0.742		0.738	-0.003	1	2
H2	Hydrogen diatomic	rHH	0.741		0.738	-0.003	1	2
HD	Deuterium hydride	rDH	0.741		0.738	-0.003	1	2
P2H4	Diphosphine	rPH	1.414		1.411	-0.003	1	4
SiH3Cl	chlorosilane	rSiH	1.475		1.472	-0.003	1	3
SiH4	Silane	rSiH	1.480	±0.000	1.477	-0.003	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.473	-0.003	1	3
CH3NH2	methyl amine	rCN	1.471	±0.003	1.468	-0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.090	-0.003	4	8
BH3	boron trihydride	rBH	1.190		1.187	-0.003	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.088	-0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.091	-0.003	4	10
CH3NH2	methyl amine	rNH	1.018	±0.001	1.016	-0.002	2	6
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.080	-0.002	2	5
SiH+	silicon monohydride cation	rSiH	1.504		1.502	-0.002	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.534	-0.002	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.098	-0.001	2	6
DCl	Hydrochloric acid-d	rDCl	1.275	±0.000	1.273	-0.001	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.273	-0.001	1	2
CH3NO	nitrosomethane	rCH	1.092		1.091	-0.001	1	5
C4H8	cyclobutane	rCH	1.093		1.093	-0.001	1	5
C3H6	Cyclopropane	rCH	1.083		1.082	-0.001	1	4
CH3CH2CH2CH3	Butane	rCC	1.531		1.531	0.000	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.085	0.000	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.460	0.000	1	2
C2H5N	Aziridine	rCH	1.083		1.083	0.000	3	5
CH2CHF	Ethene, fluoro-	rCH	1.082		1.082	0.000	1	4
C4H8	cyclobutane	rCH	1.091		1.091	0.000	1	6
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.327	0.000	1	2
HS	Mercapto radical	rSH	1.341		1.341	0.000	1	2
C2H5N	Aziridine	rCH	1.084		1.085	0.001	3	6
DS	Mercapto-d	rSD	1.341		1.341	0.001	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.597	0.001	2	5
C3H4	cyclopropene	rCH	1.088		1.089	0.001	1	6
AsH3	Arsine	rAsH	1.511	±0.000	1.512	0.001	1	2
CH4	Methane	rCH	1.087	±0.001	1.088	0.001	1	2
C2H2	Acetylene	rCH	1.063		1.065	0.002	1	3
CH3CH2CHO	Propanal	rCC	1.523		1.525	0.002	1	2
CH3CH2Cl	Ethyl chloride	rCH	1.090		1.092	0.002	1	3
BH	Boron monohydride	rBH	1.232		1.235	0.002	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.088	0.002	2	5
BeH	beryllium monohydride	rBeH	1.343		1.345	0.002	1	2
C2H3Cl	Ethene, chloro-	rCH	1.079		1.082	0.003	2	5
CH3Br	methyl bromide	rCH	1.082	±0.001	1.085	0.003	1	3
CH3CH2Cl	Ethyl chloride	rCH	1.086		1.089	0.003	2	7
PH	phosphorus monohydride	rPH	1.422		1.425	0.003	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.080	0.003	1	3
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.095	0.003	1	3
CH3NHCH3	Dimethylamine	rCH	1.098		1.101	0.003	3	5
CH2CHF	Ethene, fluoro-	rCH	1.077		1.080	0.003	2	5
HS-	mercapto anion	rSH	1.343		1.347	0.004	1	2
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.921	0.004	1	2
BeCl	beryllium monochloride	rBeCl	1.797		1.801	0.004	1	2
SiH	Silylidyne	rSiH	1.520		1.524	0.004	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.513	0.004	2	3
C3H4	cyclopropene	rCH	1.072		1.076	0.004	2	4
CH3CH2OH	Ethanol	rCH	1.088		1.092	0.004	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.092	0.004	4	6
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.089	0.004	2	4
H2O	Water	rOH	0.958	±0.000	0.962	0.004	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.921	0.004	1	2
AlH	aluminum monohydride	rAlH	1.648		1.652	0.004	1	2
GeH	germylidene	rGeH	1.588		1.592	0.004	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.501	0.004	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.466	0.004	1	4
C2H	Ethynyl radical	rC#C	1.217		1.221	0.004	1	2
CH3CCH	propyne	rCH	1.060		1.064	0.004	3	4
C2H3	vinyl	rCH	1.085		1.090	0.005	2	4
HO2	Hydroperoxy radical	rOH	0.971		0.976	0.005	1	3
CH3NH2	methyl amine	rCH	1.093	±0.000	1.098	0.005	1	3
LiF	lithium fluoride	rLiF	1.564	±0.000	1.570	0.006	1	2
DO	Hydroxyl-d	rDO	0.970		0.976	0.006	1	2
CH	Methylidyne	rCH	1.120		1.126	0.006	1	2
OH	Hydroxyl radical	rOH	0.970		0.976	0.006	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.417	0.006	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.090	0.006	1	2
MgF	Magnesium monofluoride	rMgF	1.750		1.757	0.007	1	2
CH3NHCH3	Dimethylamine	rCH	1.084		1.091	0.007	3	9
HNO3	Nitric acid	rNO	1.406		1.413	0.007	1	2
C3H6	Cyclopropane	rCC	1.501		1.509	0.008	1	2
NH	Imidogen	rNH	1.036		1.044	0.008	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.717	0.008	1	3
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.337	0.008	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.681	0.008	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.704	0.009	1	3
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.090	0.009	1	2
BCl	boron monochloride	rBCl	1.719	±0.000	1.729	0.009	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.262	0.009	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.777	0.010	1	4
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.763	0.010	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.563	0.010	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.658	0.011	1	2
SiN	Silicon nitride	rSiN	1.575		1.586	0.011	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.967	0.012	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.098	0.012	2	8
OCSe	Carbonyl selenide	rC=O	1.159		1.171	0.012	1	2
C10H8	naphthalene	rC:C	1.410		1.423	0.013	2	3
CH2CHCH2CH3	1-Butene	rCC	1.493		1.506	0.013	2	3
CP	Carbon monophosphide	rC#P	1.562		1.575	0.013	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.956	0.014	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.365	0.014	1	4
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.239	0.014	1	2
BS	boron sulfide	rBS	1.609		1.624	0.015	1	2
MgOH	magnesium hydroxide	rOH	0.940		0.955	0.015	1	3
SiH3Cl	chlorosilane	rSiCl	2.051		2.065	0.015	1	2
ClCN	chlorocyanogen	rC#N	1.161		1.176	0.015	2	3
OH-	hydroxide anion	rOH	0.964		0.979	0.015	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.169	0.015	1	2
C2	Carbon diatomic	rC=C	1.243		1.258	0.015	1	2
C2H2	Acetylene	rC#C	1.203		1.218	0.015	1	2
BO	boron monoxide	rB=O	1.205		1.220	0.015	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.322	0.015	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.626	0.015	1	2
N3	azide radical	rNN	1.181		1.197	0.016	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.793	0.016	1	4
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.670	0.016	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.344	0.016	1	3
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.530	0.016	1	3
LiOH	lithium hydroxide	rLiO	1.582		1.598	0.017	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.132	0.017	1	2
C3H5	Allyl radical	rCH	1.069		1.087	0.018	1	2
MgH	magnesium monohydride	rMgH	1.730		1.747	0.018	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.051	0.018	1	4
CH2CO	Ketene	rC=O	1.162		1.180	0.018	2	3
BeS	beryllium sulfide	rBe=S	1.742		1.760	0.018	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.285	0.019	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.695	0.019	1	2
CS	carbon monosulfide	rC#S	1.535		1.554	0.019	1	2
C2H	Ethynyl radical	rCH	1.047		1.065	0.019	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.732	0.019	1	4
PF5	Phosphorus pentafluoride	rFP	1.577		1.596	0.019	1	5
BeF	Beryllium monofluoride	rBeF	1.361		1.380	0.019	1	2
AlS	Aluminum sulfide	rAlS	2.029		2.048	0.019	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.665	0.019	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.200	0.020	1	3
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.794	0.020	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.148	0.020	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.875	0.021	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.082	0.021	1	2
CF	Fluoromethylidyne	rCF	1.276		1.297	0.021	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.351	0.021	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.088	0.021	1	2
MgO	magnesium oxide	rMgO	1.749		1.770	0.021	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.757	0.021	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.552	0.022	1	2
BeO	beryllium oxide	rBe=O	1.331		1.353	0.022	1	2
ClCN	chlorocyanogen	rCCl	1.629		1.651	0.022	1	2
O2	Oxygen diatomic	rO=O	1.208		1.229	0.022	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.513	0.022	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.120	0.022	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.457	0.022	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.951	0.022	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.294	0.022	1	2
NO+	nitric oxide cation	rN=O	1.066		1.088	0.022	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.617	0.022	1	2
PS	phosphorus sulfide	rP=S	1.900		1.923	0.023	1	2
NF	nitrogen fluoride	rNF	1.317		1.341	0.024	1	2
MgCl	magnesium monochloride	rMgCl	2.199		2.223	0.024	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.377	0.024	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.950	0.025	1	4
FO	Oxygen monofluoride	rFO	1.354		1.379	0.025	1	2
SiF	silicon monofluoride	rSiF	1.604		1.629	0.025	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.535	0.025	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.501	0.025	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.197	0.026	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.523	0.026	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.038	0.026	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.617	0.027	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.961	0.027	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.921	0.028	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.680	0.028	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.625	0.029	1	3
F2O	Difluorine monoxide	rFO	1.405		1.435	0.030	1	2
F2	Fluorine diatomic	rFF	1.412		1.443	0.031	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.282	0.031	1	2
CCl	carbon monochloride	rCCl	1.649		1.681	0.032	1	2
MgS	magnesium sulfide	rMgS	2.143		2.175	0.032	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.189	0.032	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.639	0.032	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.612	0.033	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.179	0.033	2	4
PF5	Phosphorus pentafluoride	rPF	1.534		1.567	0.033	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.673	0.034	1	2
PF	phosphorus monofluoride	rFP	1.593		1.626	0.034	1	2
PCl	phosphorus chloride	rPCl	2.018		2.052	0.034	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.396	0.035	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.922	0.035	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.630	0.035	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.201	0.035	1	2
S2	Sulfur diatomic	rS=S	1.889		1.925	0.035	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.200	0.036	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.734	0.036	1	3
AlO	Aluminum monoxide	rAlO	1.618		1.654	0.036	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.632	0.036	1	2
MgOH	magnesium hydroxide	rMgO	1.767		1.804	0.037	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.637	0.038	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.797	0.038	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.771	0.040	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.471	0.040	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.926	0.041	2	3
SO	Sulfur monoxide	rS=O	1.481		1.523	0.041	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.499	0.042	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.788	0.043	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.589	0.044	1	4
SCl	sulfur monochloride	rSCl	1.975		2.020	0.045	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.673	0.045	1	2
GeO	Germanium monoxide	rOGe	1.625		1.670	0.045	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.759	0.045	1	3
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.070	0.049	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.588	0.049	1	5
Cl2	Chlorine diatomic	rClCl	1.988		2.038	0.050	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.316	0.051	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.717	0.051	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.188	0.052	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.334	0.053	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.733	0.060	1	2
NaLi	lithium sodium	rLiNa	2.889		2.953	0.064	1	2
BrO	Bromine monoxide	rOBr	1.718		1.782	0.065	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.673	0.070	1	3
KH	Potassium hydride	rKH	2.243	±0.001	2.316	0.073	1	2
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.125	0.123	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.784	0.129	1	2
CaO	Calcium monoxide	rOCa	1.822		1.979	0.157	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.418	0.319	1	2

274 molecules.