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 B2PLYP=FULLultrafine/cc-pVTZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	1.991	-0.086	1	2
C2H2O2	Ethanedial	rCH	1.132		1.101	-0.031	1	3
CH3OCl	methyl hypochlorite	rCH	1.111	±0.018	1.087	-0.024	3	4
C4H8O2	Ethyl acetate	rCH	1.105		1.083	-0.022	1	7
B2H6	Diborane	rBH	1.200		1.182	-0.018	1	5
CH3ONO	Methyl nitrite	rCH	1.102		1.087	-0.015	1	4
C2H3Cl	Ethene, chloro-	rCH	1.090		1.076	-0.014	1	4
CH2NH	Methanimine	rCH	1.103		1.090	-0.013	1	3
C8H8	cubane	rCH	1.097		1.084	-0.013	1	9
LiNH2	lithium amide	rLiN	1.736	±0.003	1.724	-0.012	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.584	-0.012	1	2
B2H6	Diborane	rBH	1.320		1.308	-0.012	1	3
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.468	-0.012	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.523	-0.012	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.465	-0.010	1	2
C2H2O2	Ethanedial	rCC	1.526		1.516	-0.010	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.462	-0.009	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.082	-0.009	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.106	-0.008	1	4
CH3OCHO	methyl formate	rCH	1.101		1.093	-0.008	3	8
CH3CCH	propyne	rCH	1.096		1.088	-0.008	1	5
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.965	-0.008	1	2
CH2CO	Ketene	rCH	1.083		1.075	-0.008	1	4
CH3NH2	methyl amine	rNH	1.018	±0.001	1.011	-0.008	2	6
HF+	hydrogen fluoride cation	rHF	1.014		1.007	-0.008	1	2
CH3ONO	Methyl nitrite	rCH	1.090		1.082	-0.008	1	3
CH2O2	Dioxirane	rOO	1.516	±0.003	1.508	-0.007	4	5
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.245	-0.007	1	2
CH3NO	nitrosomethane	rCH	1.094		1.087	-0.007	1	4
NH2F	monofluoroamine	rNF	1.433		1.426	-0.007	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.501	-0.007	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.508	-0.007	5	6
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.085	-0.006	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.085	-0.006	2	5
CH2O2	Dioxirane	rCH	1.090	±0.002	1.085	-0.006	1	2
C3H8	Propane	rCH	1.096		1.090	-0.006	1	4
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.080	-0.005	1	2
C3H6	Cyclopropane	rCH	1.083		1.078	-0.005	1	4
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.095	-0.004	2	6
NH2BHNH2	diaminoborane	rNH	1.005	±0.005	1.001	-0.004	3	5
CH2NN	diazomethane	rC=N	1.300		1.296	-0.004	1	2
C2H2	Acetylene	rCH	1.063		1.059	-0.004	1	3
CH2CHF	Ethene, fluoro-	rCH	1.082		1.078	-0.004	1	4
CH3OCHO	methyl formate	rCH	1.086		1.082	-0.004	1	5
CH3NO	nitrosomethane	rCH	1.092		1.089	-0.003	1	5
C3H4	cyclopropene	rCH	1.088		1.085	-0.003	1	6
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.522	-0.003	1	3
CH	Methylidyne	rCH	1.120		1.117	-0.003	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.264	-0.003	1	2
CH3ONO	Methyl nitrite	rCO	1.437		1.434	-0.003	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.408	-0.003	1	2
CH2NN	diazomethane	rN=N	1.139		1.136	-0.003	2	3
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.222	-0.003	1	2
CH2NN	diazomethane	rCH	1.075		1.073	-0.002	1	4
CH3CH2Cl	Ethyl chloride	rCH	1.086		1.084	-0.002	2	7
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.090	-0.002	3	6
SiH4	Silane	rSiH	1.480	±0.000	1.478	-0.002	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.474	-0.002	1	3
CH3CCH	propyne	rCH	1.060		1.058	-0.002	3	4
C2H2	Acetylene	rC#C	1.203		1.201	-0.002	1	2
NH2BHNH2	diaminoborane	rBH	1.193	±0.001	1.191	-0.002	1	2
CH4	Methane	rCH	1.087	±0.001	1.085	-0.002	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.473	-0.002	1	3
C2H3Cl	Ethene, chloro-	rCH	1.079		1.078	-0.001	2	5
C2H2+	acetylene cation	rCH	1.077	±0.005	1.076	-0.001	1	3
CH3CHO	Acetaldehyde	rCH	1.086		1.085	-0.001	2	5
CH3Br	methyl bromide	rCH	1.082	±0.001	1.081	-0.001	1	3
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.752	-0.001	1	2
CH2O2	Dioxirane	rCO	1.388	±0.004	1.387	-0.001	1	4
CH3CH2Cl	Ethyl chloride	rCH	1.090		1.090	-0.001	1	3
OCSe	Carbonyl selenide	rC=O	1.159		1.158	-0.001	1	2
C3H4	cyclopropene	rCH	1.072		1.071	-0.001	2	4
CH2CHF	Ethene, fluoro-	rCH	1.077		1.077	0.000	2	5
CCl2O	Phosgene	rC=O	1.177		1.177	0.000	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.085	0.000	2	4
CN	Cyano radical	rC#N	1.172		1.172	0.000	1	2
CH3ONO	Methyl nitrite	rN=O	1.182		1.183	0.001	6	7
CH3OCHO	methyl formate	rCO	1.437		1.438	0.001	1	2
C10H8	naphthalene	rC:C	1.410		1.411	0.001	2	3
BrO	Bromine monoxide	rOBr	1.718		1.718	0.001	1	2
CH2CO	Ketene	rC=O	1.162		1.163	0.001	2	3
N2	Nitrogen diatomic	rN#N	1.098		1.099	0.001	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.512	0.001	1	2
C3H6	Cyclopropane	rCC	1.501		1.502	0.001	1	2
H2O	Water	rOH	0.958	±0.000	0.959	0.001	1	2
GeH	germylidene	rGeH	1.588		1.589	0.001	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.450	0.001	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.612	0.002	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.094	0.002	1	3
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.023	0.002	1	2
PH	phosphorus monohydride	rPH	1.422		1.425	0.002	1	2
NaLi	lithium sodium	rLiNa	2.889		2.891	0.002	1	2
CH3OCl	methyl hypochlorite	rCH	1.086	±0.018	1.088	0.002	3	5
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.087	0.003	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.945	0.003	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.425	0.003	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.712	0.003	1	3
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.278	0.004	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.207	0.004	2	4
C4H8O2	Ethyl acetate	rCO	1.345		1.349	0.004	2	3
HNO3	Nitric acid	rNO	1.406		1.410	0.004	1	2
CH3OCHO	methyl formate	rCO	1.334		1.338	0.004	2	3
MgH	magnesium monohydride	rMgH	1.730		1.734	0.004	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.175	0.004	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.319	0.005	1	2
SiH	Silylidyne	rSiH	1.520		1.525	0.005	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.467	0.005	1	4
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.703	0.006	1	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.357	0.006	1	4
O2	Oxygen diatomic	rO=O	1.208		1.214	0.007	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.336	0.007	1	3
CH3ONO	Methyl nitrite	rNO	1.398		1.405	0.007	2	6
LiF	lithium fluoride	rLiF	1.564	±0.000	1.571	0.008	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.767	0.008	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.165	0.008	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.523	0.008	1	3
As4	Arsenic tetramer	rAsAs	2.435		2.444	0.009	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.934	0.009	1	4
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.685	0.009	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.777	0.010	1	4
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.741	0.010	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.945	0.011	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.786	0.011	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.588	0.011	1	5
GeF	Germanium monofluoride	rFGe	1.745		1.757	0.012	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.503	0.012	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.612	0.013	1	2
PS	phosphorus sulfide	rP=S	1.900		1.913	0.013	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.868	0.013	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.653	0.013	1	2
GeO	Germanium monoxide	rOGe	1.625		1.639	0.014	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.287	0.015	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.610	0.015	1	2
CCl2O	Phosgene	rCCl	1.737		1.752	0.015	2	3
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.526	0.016	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.440	0.016	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.298	0.017	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.068	0.017	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.596	0.017	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.947	0.017	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.551	0.017	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.184	0.018	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.494	0.018	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.154	0.018	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.164	0.018	2	4
CaO	Calcium monoxide	rOCa	1.822		1.841	0.019	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.371	0.019	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.184	0.020	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.666	0.020	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.053	0.020	1	4
C3O2	Carbon suboxide	rC=C	1.251		1.272	0.021	1	2
SO	Sulfur monoxide	rS=O	1.481		1.503	0.022	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.567	0.022	1	4
PO-	phosphorus monoxide anion	rOP	1.540		1.562	0.022	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.552	0.022	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.613	0.023	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.479	0.023	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.084	0.023	1	2
S2	Sulfur diatomic	rS=S	1.889		1.912	0.023	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.679	0.025	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.093	0.026	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.914	0.030	2	3
C4H8O2	Ethyl acetate	rCO	1.448		1.508	0.060	5	6

163 molecules.