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
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XII	Geometries
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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 B97D3/daug-cc-pVTZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	1.998	-0.080	1	2
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCH	1.112		1.090	-0.022	1	5
C2H2O2	Ethanedial	rCH	1.132		1.113	-0.019	1	3
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCC	1.531		1.514	-0.017	1	2
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.095	-0.016	3	4
C4H8O2	Ethyl acetate	rCH	1.105		1.089	-0.016	1	7
CH3ONO	Methyl nitrite	rCH	1.102		1.095	-0.007	1	4
B2H6	Diborane	rBH	1.200		1.193	-0.007	1	5
C8H8	cubane	rCH	1.097		1.091	-0.006	1	9
C2H3Cl	Ethene, chloro-	rCH	1.090		1.084	-0.006	1	4
CH2O2	Dioxirane	rOO	1.516	±0.003	1.510	-0.005	4	5
CH3ONO	Methyl nitrite	rN=O	1.182		1.177	-0.005	6	7
CH3CH2OH	Ethanol	rCH	1.098		1.094	-0.004	1	6
CH2NN	diazomethane	rC=N	1.300		1.296	-0.004	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.593	-0.003	1	2
CH2NH	Methanimine	rCH	1.103		1.100	-0.003	1	3
F2	Fluorine diatomic	rFF	1.412		1.409	-0.002	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.016	-0.002	2	6
CH3NH2	methyl amine	rCN	1.471	±0.003	1.469	-0.002	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.972	-0.002	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.252	-0.001	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.090	-0.001	1	3
CH3CCH	propyne	rCH	1.096		1.096	0.000	1	5
C4H8O2	Ethyl acetate	rCC	1.515		1.515	0.000	5	6
CN	Cyano radical	rC#N	1.172		1.172	0.000	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.480	0.000	1	2
CH2CO	Ketene	rCH	1.083		1.082	0.000	1	4
CH3NO	nitrosomethane	rCH	1.094		1.094	0.000	1	4
CH3ONO	Methyl nitrite	rCH	1.090		1.090	0.000	1	3
O2+	diatomic oxygen cation	rOO	1.116		1.117	0.000	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.092	0.001	2	5
HF+	hydrogen fluoride cation	rHF	1.014		1.016	0.001	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.099	0.001	1	2
CH3OCHO	methyl formate	rCH	1.101		1.103	0.002	3	8
C2H5F	fluoroethane	rCH	1.095	±0.007	1.097	0.002	1	4
C3H8	Propane	rCH	1.096		1.098	0.002	1	4
CH2NN	diazomethane	rN=N	1.139		1.141	0.002	2	3
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.087	0.002	1	2
CH3ONO	Methyl nitrite	rCO	1.437		1.439	0.002	1	2
C2H2	Acetylene	rC#C	1.203		1.205	0.002	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.226	0.002	1	2
C3H6	Cyclopropane	rCH	1.083		1.085	0.002	1	4
C4H8O2	Ethyl acetate	rCC	1.508		1.511	0.003	1	2
C2H2	Acetylene	rCH	1.063		1.066	0.003	1	3
B2H6	Diborane	rBH	1.320		1.323	0.003	1	3
CH3OCHO	methyl formate	rCH	1.086		1.089	0.003	1	5
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.478	0.003	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.102	0.003	2	6
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.095	0.004	1	2
C2H5F	fluoroethane	rCH	1.090	±0.007	1.094	0.004	2	7
CH3CHO	Acetaldehyde	rCH	1.114		1.118	0.004	1	4
CH2O2	Dioxirane	rCH	1.090	±0.002	1.094	0.004	1	2
CCl2O	Phosgene	rC=O	1.177		1.181	0.004	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.087	0.005	1	4
CH3NO	nitrosomethane	rCH	1.092		1.097	0.005	1	5
OCSe	Carbonyl selenide	rC=O	1.159		1.164	0.005	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.097	0.005	3	6
CH3CH2Cl	Ethyl chloride	rCH	1.086		1.091	0.005	2	7
C2H5F	fluoroethane	rCH	1.091	±0.007	1.096	0.005	2	6
C3H6	Cyclopropane	rCC	1.501		1.506	0.005	1	2
CH2NN	diazomethane	rCH	1.075		1.080	0.005	1	4
CH3CCH	propyne	rCH	1.060		1.065	0.005	3	4
CH3CHO	Acetaldehyde	rCH	1.086		1.091	0.005	2	5
C3H4	cyclopropene	rCH	1.088		1.093	0.005	1	6
C2H2+	acetylene cation	rCH	1.077	±0.005	1.082	0.005	1	3
CH4	Methane	rCH	1.087	±0.001	1.093	0.006	1	2
C2H3Cl	Ethene, chloro-	rCH	1.079		1.085	0.006	2	5
CH3Br	methyl bromide	rCH	1.082	±0.001	1.088	0.006	1	3
H2CS	Thioformaldehyde	rC=S	1.611		1.617	0.006	1	2
OH-	hydroxide anion	rOH	0.964		0.970	0.006	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.759	0.006	1	2
CHONH2	formamide	rNH	1.001		1.007	0.006	3	6
CH2CO	Ketene	rC=O	1.162		1.168	0.006	2	3
CH3CH2Cl	Ethyl chloride	rCH	1.090		1.097	0.007	1	3
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.418	0.007	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.541	0.007	1	2
CH3CH2OH	Ethanol	rCH	1.088		1.095	0.007	1	5
C2H2O2	Ethanedial	rCC	1.526		1.533	0.007	1	2
C3H4	cyclopropene	rCH	1.072		1.079	0.007	2	4
H2O	Water	rOH	0.958	±0.000	0.965	0.007	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.084	0.007	2	5
OCSe	Carbonyl selenide	rC=Se	1.709		1.717	0.008	1	3
CH2O2	Dioxirane	rCO	1.388	±0.004	1.396	0.008	1	4
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.093	0.008	2	4
O2	Oxygen diatomic	rO=O	1.208		1.215	0.008	1	2
CHONH2	formamide	rNH	1.001		1.009	0.008	3	5
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.283	0.009	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.353	0.009	2	3
C4H8O2	Ethyl acetate	rC=O	1.203		1.212	0.009	2	4
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.926	0.009	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.514	0.009	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.500	0.009	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.490	0.010	1	2
OH	Hydroxyl radical	rOH	0.970		0.980	0.010	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.103	0.010	1	3
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.096	0.010	3	5
SiH3Cl	chlorosilane	rSiH	1.475		1.485	0.010	1	3
SiH3F	monofluorosilane	rSiH	1.476		1.487	0.011	1	3
NH2F	monofluoroamine	rNF	1.433		1.444	0.011	1	2
CF	Fluoromethylidyne	rCF	1.276		1.288	0.011	1	2
C2H5F	fluoroethane	rCF	1.398	±0.007	1.409	0.011	1	3
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.096	0.012	1	2
CH	Methylidyne	rCH	1.120		1.132	0.012	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.327	0.012	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.279	0.013	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.461	0.013	1	2
PH	phosphorus monohydride	rPH	1.422		1.436	0.013	1	2
CH3OCHO	methyl formate	rCO	1.437		1.451	0.014	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.474	0.014	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.690	0.014	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.360	0.015	2	3
CH3OCHO	methyl formate	rCO	1.334		1.349	0.015	2	3
BrO	Bromine monoxide	rOBr	1.718		1.733	0.015	1	2
CH3CH2OH	Ethanol	rCH	1.086		1.101	0.015	2	8
LiNH2	lithium amide	rLiN	1.736	±0.003	1.752	0.016	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.541	0.016	1	3
GeO	Germanium monoxide	rOGe	1.625		1.641	0.016	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.480	0.018	1	4
AsH3	Arsine	rAsH	1.511	±0.000	1.530	0.019	1	2
PS	phosphorus sulfide	rP=S	1.900		1.920	0.020	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.371	0.021	1	4
SO+	sulfur monoxide cation	rO=S	1.424		1.445	0.021	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.531	0.021	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.350	0.022	1	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.617	0.022	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.662	0.022	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.720	0.022	1	3
PO-	phosphorus monoxide anion	rOP	1.540		1.563	0.023	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.537	0.023	1	3
SiH	Silylidyne	rSiH	1.520		1.543	0.023	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.790	0.023	1	4
C3O2	Carbon suboxide	rC=O	1.146		1.169	0.023	2	4
PO	Phosphorus monoxide	rP=O	1.476		1.499	0.023	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.529	0.025	1	2
GeH	germylidene	rGeH	1.588		1.613	0.025	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.277	0.026	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.785	0.026	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.955	0.026	1	2
CH2ClCH2Cl	Ethane, 1,2-dichloro-	rCCl	1.790		1.816	0.026	1	3
As4	Arsenic tetramer	rAsAs	2.435		2.462	0.027	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.953	0.028	1	4
CCl2O	Phosgene	rCCl	1.737		1.765	0.028	2	3
PF5	Phosphorus pentafluoride	rFP	1.577		1.606	0.029	1	5
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.050	0.029	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.884	0.030	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.594	0.030	1	2
S2	Sulfur diatomic	rS=S	1.889		1.919	0.030	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.630	0.030	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.761	0.030	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.487	0.031	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.188	0.031	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.966	0.032	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.626	0.032	1	2
SO	Sulfur monoxide	rS=O	1.481		1.513	0.032	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.087	0.033	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.084	0.034	1	2
SCl	sulfur monochloride	rSCl	1.975		2.009	0.034	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.918	0.034	2	3
GeF	Germanium monofluoride	rFGe	1.745		1.780	0.034	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.200	0.034	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.810	0.035	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.570	0.036	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.206	0.036	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.070	0.037	1	4
PF2	Phosphorus difluoride	rPF	1.579		1.616	0.037	1	2
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.743	0.037	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.176	0.040	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.631	0.040	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.103	0.041	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.696	0.042	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.324	0.043	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.208	0.044	1	2
MgH	magnesium monohydride	rMgH	1.730		1.776	0.046	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.592	0.047	1	4
HNO3	Nitric acid	rNO	1.406		1.453	0.047	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.115	0.048	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.722	0.049	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.698	0.052	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.412	0.060	1	2
CH3ONO	Methyl nitrite	rNO	1.398		1.458	0.060	2	6
C4H8O2	Ethyl acetate	rCO	1.448		1.515	0.067	5	6
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.610	0.080	1	2
NaLi	lithium sodium	rLiNa	2.889		2.982	0.093	1	2

183 molecules.