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 B3LYPultrafine/6-31+G**

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
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.091	-0.035	3	7
C4H5N	Cyclopropanecarbonitrile	rCC	1.472		1.441	-0.031	6	8
ScH	Scandium monohydride	rScH	1.775	±0.000	1.748	-0.028	1	2
C2H2O2	Ethanedial	rCH	1.132		1.108	-0.024	1	3
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCH	1.112		1.090	-0.022	1	5
C5H6	Propellane	rCC	1.596	±0.005	1.577	-0.019	2	5
CH3CH2CH2CH3	Butane	rCH	1.117		1.099	-0.018	1	5
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.249	-0.016	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.090	-0.015	1	7
LiOH	lithium hydroxide	rOH	0.969		0.955	-0.014	1	3
CH3COCl	Acetyl Chloride	rCH	1.105		1.091	-0.014	2	5
C4H5N	Cyclopropanecarbonitrile	rCC	1.513		1.499	-0.014	9	10
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCC	1.531		1.518	-0.013	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.088	-0.011	1	6
OCSe	Carbonyl selenide	rC=Se	1.709		1.698	-0.011	1	3
C4H4N2	1,3-Diazine	rC:N	1.350		1.340	-0.010	3	5
B2H6	Diborane	rBH	1.200		1.190	-0.010	1	5
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.319	-0.010	1	4
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.743	-0.010	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.525	-0.010	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.094	-0.009	1	6
CH3ONO	Methyl nitrite	rCH	1.102		1.093	-0.009	1	4
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.467	-0.008	1	2
N2O3	Dinitrogen trioxide	rN=O	1.217		1.209	-0.008	2	5
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.685	-0.007	1	2
C10H8	Azulene	rC:C	1.414		1.408	-0.006	7	9
C2H3Cl	Ethene, chloro-	rCH	1.090		1.084	-0.006	1	4
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.474	-0.006	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.465	-0.006	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.315	-0.006	1	2
C8H8	cubane	rCH	1.097		1.092	-0.005	1	9
CH2NH	Methanimine	rCH	1.103		1.098	-0.005	1	3
C5H6	Propellane	rCC	1.525	±0.002	1.520	-0.005	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.671	-0.005	1	2
NaLi	lithium sodium	rLiNa	2.889		2.884	-0.005	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.647	-0.004	1	2
C5H5N	Pyridine	rC:C	1.400		1.396	-0.004	2	5
CH2NN	diazomethane	rC=N	1.300		1.296	-0.004	1	2
B2H6	Diborane	rBH	1.320		1.316	-0.004	1	3
CH3CH2CHO	Propanal	rCH	1.105		1.101	-0.004	2	8
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.691	-0.004	1	3
CH3CH2OH	Ethanol	rCH	1.098		1.095	-0.003	1	6
CH3COCl	Acetyl Chloride	rCC	1.506		1.503	-0.003	1	2
CH2	Methylene	rCH	1.085		1.082	-0.003	1	2
CH3NO3	Methyl nitrate	rCH	1.095		1.092	-0.003	5	8
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.088	-0.003	3	9
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.089	-0.003	2	7
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.495	-0.002	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.016	-0.002	2	6
C5H8	1,3-Butadiene, 2-methyl-	rCC	1.512		1.510	-0.002	2	5
C4H4N2	1,3-Diazine	rCH	1.087		1.085	-0.002	1	7
CH3CH2CHO	Propanal	rCH	1.115		1.113	-0.002	3	10
CH3CH2CHO	Propanal	rCH	1.096		1.094	-0.002	1	5
CH3NHCH3	Dimethylamine	rCH	1.098		1.096	-0.002	3	7
CH3OCHO	methyl formate	rCH	1.101		1.099	-0.002	3	8
CH3ONO	Methyl nitrite	rNO	1.398		1.396	-0.002	2	6
NH4+	ammonium cation	rHN	1.029	±0.000	1.027	-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
F2	Fluorine diatomic	rFF	1.412		1.411	-0.001	1	2
CH2C(CH3)CH3	1-Propene, 2-methyl-	rCH	1.088		1.087	-0.001	2	3
HS+	sulfur monohydride cation	rSH	1.374		1.373	-0.001	1	2
CH3ONO	Methyl nitrite	rCH	1.090		1.089	-0.001	1	3
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.414	-0.001	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.972	-0.001	1	2
CH3CCH	propyne	rCH	1.096		1.095	-0.001	1	5
C2H2O2	Ethanedial	rCC	1.526		1.526	0.000	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.102	0.000	1	6
CH2FCl	fluorochloromethane	rCH	1.090	±0.010	1.090	0.000	1	4
CH3NO	nitrosomethane	rCH	1.094		1.094	0.000	1	4
CH2CO	Ketene	rCH	1.083		1.082	0.000	1	4
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.253	0.000	1	2
BN	boron nitride	rB=N	1.325		1.325	0.000	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.091	0.000	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.094	0.001	4	8
CH3CHS	Thioacetaldehyde	rCH	1.098		1.099	0.001	2	6
C4H6S	Thiophene, 2,5-dihydro-	rCH	1.095		1.096	0.001	2	6
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.095	0.001	4	10
CH3CH2CHO	Propanal	rCC	1.509		1.510	0.001	2	3
HeH+	Helium hydride cation	rHHe	0.790		0.791	0.001	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.509	0.001	1	2
H2	Hydrogen diatomic	rHH	0.741		0.743	0.001	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.359	0.001	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.083	0.001	2	5
C10H8	Azulene	rC:C	1.405	±0.001	1.406	0.002	2	9
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.294	0.002	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.092	0.002	2	5
H2Se	Hydrogen selenide	rSeH	1.460		1.462	0.002	1	2
C10H8	Azulene	rC:C	1.398		1.400	0.002	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.093	0.002	2	5
CHF2Cl	difluorochloromethane	rCF	1.350	±0.010	1.352	0.002	1	4
C4H8O2	Ethyl acetate	rCC	1.515		1.517	0.002	5	6
C6H8	1,4-Cyclohexadiene	rCH	1.100		1.102	0.002	1	11
C4H8	cyclobutane	rCH	1.093		1.095	0.002	1	5
C3H8	Propane	rCH	1.096		1.098	0.002	1	4
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.087	0.002	1	2
CN	Cyano radical	rC#N	1.172		1.174	0.002	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.094	0.002	4	11
C4H6	Cyclobutene	rCH	1.094		1.096	0.002	3	7
CH3NO3	Methyl nitrate	rCH	1.088		1.090	0.002	5	6
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.102	0.003	2	6
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.102	0.003	1	6
N2O3	Dinitrogen trioxide	rN=O	1.142		1.145	0.003	1	3
CH2CHF	Ethene, fluoro-	rCH	1.082		1.085	0.003	1	4
CH3COCl	Acetyl Chloride	rC=O	1.187		1.190	0.003	1	3
C4H6	Cyclobutene	rCC	1.517		1.520	0.003	1	3
CH2CHCH2CH3	1-Butene	rCC	1.536		1.539	0.003	1	2
N3	azide radical	rNN	1.181		1.184	0.003	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.334	0.003	1	2
CH3OCHO	methyl formate	rCH	1.086		1.089	0.003	1	5
PN	Phosphorus mononitride	rP#N	1.491		1.494	0.003	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.373	0.003	1	5
C3H6	Cyclopropane	rCH	1.083		1.086	0.003	1	4
C10H8	Azulene	rCH	1.084		1.087	0.003	4	14
C2H2	Acetylene	rCH	1.063		1.066	0.003	1	3
C5H8	Ethenylcyclopropane	rCC	1.475		1.478	0.003	1	2
C4H6	Cyclobutene	rCH	1.083		1.086	0.003	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.104	0.004	3	8
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.100	0.004	1	5
CH3CH2CH2CH3	Butane	rCC	1.531		1.535	0.004	1	2
C10H8	Azulene	rCH	1.080		1.083	0.004	9	17
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.415	0.004	1	2
C4H8	cyclobutane	rCH	1.091		1.095	0.004	1	6
NO	Nitric oxide	rN=O	1.154	±0.000	1.158	0.004	1	2
CH2FCl	fluorochloromethane	rCF	1.370	±0.001	1.374	0.004	1	2
CH3NO	nitrosomethane	rCH	1.092		1.096	0.004	1	5
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.228	0.004	1	2
C3H3NO	Oxazole	rCH	1.073	±0.001	1.077	0.004	5	8
CH3CH2CHO	Propanal	rCC	1.523		1.527	0.004	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.079	0.004	2	6
HNO3	Nitric acid	rNO	1.406		1.411	0.005	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.515	0.005	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.334	0.005	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.080	0.005	4	7
SiH3F	monofluorosilane	rSiH	1.476		1.481	0.005	1	3
SiH4	Silane	rSiH	1.480	±0.000	1.485	0.005	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.097	0.005	3	6
SiH3Cl	chlorosilane	rSiH	1.475		1.480	0.005	1	3
CrH	Chromium hydride	rHCr	1.655	±0.001	1.660	0.005	1	2
BH	Boron monohydride	rBH	1.232		1.237	0.005	1	2
CH2NN	diazomethane	rCH	1.075		1.080	0.005	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.097	0.005	1	3
BeH	beryllium monohydride	rBeH	1.343		1.348	0.005	1	2
BO	boron monoxide	rB=O	1.205		1.210	0.005	1	2
C4H4N2	1,3-Diazine	rCH	1.082		1.087	0.005	2	8
C3H4	cyclopropene	rCH	1.088		1.093	0.005	1	6
C2H2	Acetylene	rC#C	1.203		1.208	0.005	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.020	0.005	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.164	0.006	1	2
C2H3Cl	Ethene, chloro-	rCH	1.079		1.085	0.006	2	5
CH4	Methane	rCH	1.087	±0.001	1.093	0.006	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.186	0.006	1	3
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.420	0.006	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.088	0.006	1	3
CH3CHO	Acetaldehyde	rCH	1.086		1.092	0.006	2	5
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.121	0.006	1	2
CH3CCH	propyne	rCH	1.060		1.066	0.006	3	4
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.516	0.006	2	3
OH-	hydroxide anion	rOH	0.964		0.970	0.006	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.531	0.006	1	3
CH2NN	diazomethane	rN=N	1.139		1.145	0.006	2	3
CH3CHS	Thioacetaldehyde	rCH	1.089		1.095	0.006	1	4
HBr+	hydrogen bromide cation	rHBr	1.448		1.455	0.006	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.095	0.006	4	10
C5H8	1,3-Butadiene, 2-methyl-	rCC	1.463		1.469	0.006	2	3
CN-	cyanide anion	rC#N	1.177	±0.004	1.184	0.007	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.083	0.007	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.093	0.007	1	5
CCl2O	Phosgene	rC=O	1.177		1.183	0.007	1	2
N2O3	Dinitrogen trioxide	rN=O	1.202		1.209	0.007	2	4
CH3ONO	Methyl nitrite	rCO	1.437		1.444	0.007	1	2
C3H4	cyclopropene	rCH	1.072		1.079	0.007	2	4
NO+	nitric oxide cation	rN=O	1.066		1.073	0.007	1	2
C10H8	Azulene	rCH	1.083		1.090	0.007	5	15
FO	Oxygen monofluoride	rFO	1.354		1.361	0.007	1	2
C10H8	Azulene	rCH	1.081		1.089	0.007	1	11
CH2CHF	Ethene, fluoro-	rCH	1.077		1.084	0.007	2	5
CH3CH2OH	Ethanol	rCH	1.088		1.095	0.007	1	5
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.092	0.007	2	4
H2O	Water	rOH	0.958	±0.000	0.965	0.007	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.105	0.007	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.560	0.007	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.096	0.008	4	6
C5H5N	Pyridine	rC:C	1.390		1.398	0.008	3	5
O2	Oxygen diatomic	rO=O	1.208		1.215	0.008	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.352	0.008	2	3
F2O	Difluorine monoxide	rFO	1.405		1.413	0.008	1	2
CH3OCHO	methyl formate	rCO	1.437		1.445	0.008	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.086	0.008	3	8
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.950	0.008	1	2
CH3OCHO	methyl formate	rCO	1.334		1.342	0.008	2	3
H2CS	Thioformaldehyde	rC=S	1.611		1.619	0.008	1	2
C10H8	naphthalene	rC:C	1.410		1.418	0.008	2	3
CH	Methylidyne	rCH	1.120		1.128	0.008	1	2
CH3NHCH3	Dimethylamine	rCH	1.098		1.106	0.008	3	5
C4H8O2	Ethyl acetate	rCO	1.345		1.353	0.008	2	3
GeH	germylidene	rGeH	1.588		1.597	0.009	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.430	0.009	1	2
CH3ONO	Methyl nitrite	rN=O	1.182		1.191	0.009	6	7
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.093	0.009	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.137	0.009	1	2
C4H4N2	1,3-Diazine	rCH	1.079		1.088	0.009	3	9
As4	Arsenic tetramer	rAsAs	2.435		2.444	0.009	1	2
CH2CO	Ketene	rC=O	1.162		1.171	0.009	2	3
HO2	Hydroperoxy radical	rOH	0.971		0.980	0.010	1	3
CH3NH2	methyl amine	rCH	1.093	±0.000	1.102	0.010	1	3
C3H6	Cyclopropane	rCC	1.501		1.511	0.010	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.022	0.010	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.683	0.010	1	2
OH	Hydroxyl radical	rOH	0.970		0.980	0.010	1	2
CH3NHCH3	Dimethylamine	rCH	1.084		1.094	0.010	3	9
C2H3	vinyl	rCH	1.085		1.095	0.010	2	4
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.540	0.010	1	2
C4H4N2	1,3-Diazine	rC:N	1.328		1.339	0.011	2	6
HNCO	Isocyanic acid	rC=O	1.164		1.175	0.011	3	4
BF	Boron monofluoride	rBF	1.267	±0.000	1.278	0.011	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.928	0.011	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.473	0.011	1	4
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.471	0.011	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.215	0.012	2	4
HCl+	hydrogen chloride cation	rHCl	1.315		1.327	0.012	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.505	0.012	2	3
HS	Mercapto radical	rSH	1.341		1.353	0.012	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.287	0.013	1	2
C4H6	Methylenecyclopropane	rCC	1.457		1.470	0.013	2	5
HS-	mercapto anion	rSH	1.343		1.356	0.013	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.939	0.013	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.271	0.013	1	2
PH	phosphorus monohydride	rPH	1.422		1.435	0.013	1	2
CH3NO3	Methyl nitrate	rNO	1.402		1.415	0.013	1	4
C3H7N	Cyclopropylamine	rCH	1.080		1.093	0.013	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.421	0.014	2	3
CF	Fluoromethylidyne	rCF	1.276		1.290	0.014	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.511	0.014	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.321	0.014	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.101	0.015	2	8
LiNH2	lithium amide	rLiN	1.736	±0.003	1.751	0.015	1	2
C2	Carbon diatomic	rC=C	1.243		1.258	0.015	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.530	0.015	1	3
C10H8	Azulene	rC:C	1.484		1.500	0.016	7	8
SiH+	silicon monohydride cation	rSiH	1.504		1.520	0.016	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.656	0.016	1	2
C10H8	Azulene	rC:C	1.377		1.394	0.016	5	7
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.663	0.016	1	2
SiH	Silylidyne	rSiH	1.520		1.537	0.016	1	2
CHClCCl2	Trichloroethylene	rCCl	1.712		1.729	0.017	2	6
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.095	0.018	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.625	0.018	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.529	0.019	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.614	0.019	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.348	0.019	1	3
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.486	0.019	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.481	0.019	1	2
LiO	lithium oxide	rLiO	1.688		1.708	0.020	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.371	0.020	1	4
SO+	sulfur monoxide cation	rO=S	1.424		1.444	0.020	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.616	0.020	1	2
MgH	magnesium monohydride	rMgH	1.730		1.750	0.021	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.602	0.021	1	2
C4H4N2	Pyridazine	rCH	1.064		1.086	0.022	1	5
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.952	0.022	1	2
PS	phosphorus sulfide	rP=S	1.900		1.923	0.023	1	2
CHClCCl2	Trichloroethylene	rCCl	1.720		1.743	0.023	2	5
LiF	lithium fluoride	rLiF	1.564	±0.000	1.587	0.023	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.499	0.023	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.948	0.023	1	4
C3O2	Carbon suboxide	rC=O	1.146		1.170	0.024	2	4
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.792	0.025	1	4
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.195	0.025	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.378	0.025	1	2
GeO	Germanium monoxide	rOGe	1.625		1.650	0.026	1	2
CCl2O	Phosgene	rCCl	1.737		1.762	0.026	2	3
PO2	Phosphorus dioxide	rP=O	1.467		1.493	0.026	1	2
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCCl	1.790		1.816	0.026	1	3
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.193	0.027	1	2
AlC	Aluminum carbide	rC=Al	1.955		1.982	0.027	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.278	0.027	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.531	0.027	2	3
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.726	0.028	1	3
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.963	0.029	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.606	0.029	1	5
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.390	0.029	1	2
CH3COCl	Acetyl Chloride	rCCl	1.798		1.828	0.030	1	4
B2	Boron diatomic	rBB	1.590		1.620	0.030	1	2
CH2FCl	fluorochloromethane	rCCl	1.762	±0.000	1.792	0.030	1	3
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.885	0.030	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.127	0.031	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.083	0.032	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.810	0.033	1	4
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.769	0.033	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.190	0.033	1	2
BrO	Bromine monoxide	rOBr	1.718		1.751	0.033	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.489	0.033	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.055	0.034	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.067	0.034	1	4
SO	Sulfur monoxide	rS=O	1.481		1.516	0.035	1	2
CCl2	dichloromethylene	rCCl	1.711		1.746	0.035	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.794	0.035	1	2
CHF2Cl	difluorochloromethane	rCCl	1.747	±0.010	1.782	0.035	1	3
SiH3F	monofluorosilane	rSiF	1.595		1.632	0.037	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.333	0.038	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.923	0.038	2	3
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.310	0.038	1	2
S2	Sulfur diatomic	rS=S	1.889		1.928	0.039	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.573	0.039	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.282	0.040	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.204	0.040	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.771	0.040	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.651	0.041	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.787	0.041	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.641	0.042	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.696	0.042	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.670	0.042	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.323	0.042	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.474	0.043	1	2
SiF	silicon monofluoride	rSiF	1.604		1.647	0.043	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.105	0.043	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.709	0.044	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.635	0.045	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.625	0.045	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.821	0.046	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.183	0.047	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.114	0.047	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.644	0.048	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.695	0.049	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.941	0.049	1	2
SCl	sulfur monochloride	rSCl	1.975		2.026	0.051	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.111	0.053	1	3
CFCl	chlorofluoromethylene	rCCl	1.714		1.768	0.054	1	3
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.599	0.054	1	4
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.067	0.054	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.044	0.057	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.600	0.061	1	5
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.775	0.062	1	4
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.147	0.066	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.517	0.069	5	6
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.688	0.085	1	3
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.720	0.127	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.450	0.149	1	2
CaO	Calcium monoxide	rOCa	1.822		2.053	0.231	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.414	0.315	1	2

342 molecules.