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 BLYP/aug-cc-pVTZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.098	-0.432	5	13
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.244	-0.021	1	2
C2H2O2	Ethanedial	rCH	1.132		1.114	-0.018	1	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.101	-0.016	1	5
C4H8O2	Ethyl acetate	rCH	1.105		1.092	-0.013	1	7
B2H6	Diborane	rBH	1.200		1.190	-0.010	1	5
LiOH	lithium hydroxide	rOH	0.969		0.961	-0.008	1	3
CH3CH2CHO	Propanal	rCH	1.103		1.095	-0.008	1	6
C2H	Ethynyl radical	rC#C	1.217		1.210	-0.007	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.592	-0.004	2	5
C8H8	cubane	rCH	1.097		1.093	-0.004	1	9
C10H8	Azulene	rC:C	1.414		1.412	-0.003	7	9
CH2NH	Methanimine	rCH	1.103		1.101	-0.002	1	3
B2H6	Diborane	rBH	1.320		1.318	-0.002	1	3
CH2	Methylene	rCH	1.085		1.083	-0.002	1	2
CH3CH2OH	Ethanol	rCH	1.098		1.096	-0.002	1	6
NaLi	lithium sodium	rLiNa	2.889		2.888	-0.001	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.104	-0.001	2	8
CH3CH2CHO	Propanal	rCH	1.096		1.096	0.000	1	5
H2CSe	Selenoformaldehyde	rHC	1.090		1.091	0.000	1	3
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.253	0.000	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.330	0.001	1	4
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.596	0.001	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.481	0.001	1	2
CH3NO	nitrosomethane	rCH	1.094		1.096	0.002	1	4
CH3CCH	propyne	rCH	1.096		1.098	0.002	1	5
CH2CO	Ketene	rCH	1.083		1.085	0.002	1	4
LiNH2	lithium amide	rLiN	1.736	±0.003	1.738	0.002	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.020	0.002	2	6
CrH	Chromium hydride	rHCr	1.655	±0.001	1.657	0.002	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.096	0.003	4	8
NH4+	ammonium cation	rHN	1.029	±0.000	1.031	0.003	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.088	0.003	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.094	0.003	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.097	0.003	4	10
CN	Cyano radical	rC#N	1.172		1.175	0.003	1	2
C2H2	Acetylene	rC#C	1.203		1.206	0.003	1	2
C4H8	cyclobutane	rCH	1.093		1.097	0.003	1	5
CH3CHS	Thioacetaldehyde	rCH	1.090		1.093	0.003	2	5
CH3CHS	Thioacetaldehyde	rCH	1.098		1.102	0.004	2	6
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.086	0.004	2	5
C3H8	Propane	rCH	1.096		1.100	0.004	1	4
C2H2	Acetylene	rCH	1.063		1.067	0.004	1	3
C3H6	Cyclopropane	rCH	1.083		1.087	0.004	1	4
C10H8	Azulene	rC:C	1.398		1.402	0.004	1	3
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.095	0.004	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.119	0.004	3	10
CH3CHO	Acetaldehyde	rCH	1.114		1.118	0.004	1	4
C4H8	cyclobutane	rCH	1.091		1.096	0.005	1	6
C5H6	Propellane	rCC	1.525	±0.002	1.530	0.005	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.104	0.005	2	6
H2	Hydrogen diatomic	rHH	0.741		0.746	0.005	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.326	0.005	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.182	0.005	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.410	0.005	2	9
N2	Nitrogen diatomic	rN#N	1.098		1.103	0.005	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.979	0.005	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.795	0.005	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.087	0.005	1	4
C10H8	Azulene	rCH	1.084		1.089	0.005	4	14
NO+	nitric oxide cation	rN=O	1.066		1.071	0.005	1	2
C10H8	Azulene	rCH	1.080		1.085	0.006	9	17
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.230	0.006	1	2
C3H4	cyclopropene	rCH	1.088		1.094	0.006	1	6
CH3CCH	propyne	rCH	1.060		1.066	0.006	3	4
CH3NO	nitrosomethane	rCH	1.092		1.098	0.006	1	5
C4H8O2	Ethyl acetate	rCC	1.515		1.522	0.007	5	6
CH3Br	methyl bromide	rCH	1.082	±0.001	1.089	0.007	1	3
CH3CH2CHO	Propanal	rCC	1.509		1.516	0.007	2	3
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.099	0.007	1	3
C2H2+	acetylene cation	rCH	1.077	±0.005	1.084	0.007	1	3
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.099	0.007	3	6
CH4	Methane	rCH	1.087	±0.001	1.094	0.007	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.504	0.007	1	2
N3	azide radical	rNN	1.181		1.189	0.008	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.479	0.008	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.094	0.008	2	5
BH	Boron monohydride	rBH	1.232		1.240	0.008	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.188	0.008	1	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.162	0.008	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.097	0.008	1	4
C3H4	cyclopropene	rCH	1.072		1.081	0.009	2	4
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.124	0.009	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.517	0.009	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.086	0.009	2	5
CH3CH2OH	Ethanol	rCH	1.088		1.097	0.009	1	5
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.094	0.009	2	4
C10H8	Azulene	rCH	1.081		1.091	0.009	1	11
CO	Carbon monoxide	rC#O	1.128	±0.000	1.138	0.009	1	2
C10H8	Azulene	rCH	1.083		1.092	0.009	5	15
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.098	0.010	4	6
OCSe	Carbonyl selenide	rC=O	1.159		1.169	0.010	1	2
C10H8	naphthalene	rC:C	1.410		1.420	0.010	2	3
CH3CH2CHO	Propanal	rCC	1.523		1.533	0.010	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.541	0.010	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.592	0.010	1	2
C2H2O2	Ethanedial	rCC	1.526		1.536	0.010	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.490	0.010	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.546	0.010	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.385	0.011	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.278	0.011	1	2
CHONH2	formamide	rNH	1.001		1.012	0.011	3	6
SiH3F	monofluorosilane	rSiH	1.476		1.487	0.011	1	3
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.340	0.011	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.486	0.011	1	3
CH2CO	Ketene	rC=O	1.162		1.174	0.012	2	3
CH3NH2	methyl amine	rCH	1.093	±0.000	1.104	0.012	1	3
BO	boron monoxide	rB=O	1.205		1.216	0.012	1	2
CH	Methylidyne	rCH	1.120		1.132	0.012	1	2
OH-	hydroxide anion	rOH	0.964		0.976	0.012	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.487	0.012	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.096	0.012	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.034	0.013	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.305	0.013	1	2
CHONH2	formamide	rNH	1.001		1.014	0.013	3	5
H2O	Water	rOH	0.958	±0.000	0.972	0.014	1	2
C2H3	vinyl	rCH	1.085		1.099	0.014	2	4
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.549	0.015	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.029	0.015	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.626	0.015	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.218	0.015	2	4
CuH	Copper monohydride	rCuH	1.463		1.478	0.015	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.508	0.015	2	3
PN	Phosphorus mononitride	rP#N	1.491		1.506	0.015	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.569	0.016	1	2
C3H6	Cyclopropane	rCC	1.501		1.517	0.016	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.360	0.016	2	3
CH3CH2OH	Ethanol	rCH	1.086		1.102	0.016	2	8
HS-	mercapto anion	rSH	1.343		1.360	0.017	1	2
OH	Hydroxyl radical	rOH	0.970		0.987	0.017	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.188	0.018	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.543	0.018	1	3
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.276	0.018	1	2
LiO	lithium oxide	rLiO	1.688		1.706	0.018	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.989	0.018	1	3
C10H8	Azulene	rC:C	1.377		1.395	0.018	5	7
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.935	0.018	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.293	0.018	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.480	0.019	1	4
CF	Fluoromethylidyne	rCF	1.276		1.295	0.019	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.479	0.019	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.772	0.019	1	2
HS	Mercapto radical	rSH	1.341		1.360	0.019	1	2
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.430	0.019	1	2
PH	phosphorus monohydride	rPH	1.422		1.442	0.019	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.616	0.020	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.729	0.020	1	3
LiF	lithium fluoride	rLiF	1.564	±0.000	1.585	0.021	1	2
F2	Fluorine diatomic	rFF	1.412		1.433	0.021	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.436	0.021	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.519	0.022	1	2
C2H	Ethynyl radical	rCH	1.047		1.069	0.022	1	3
NSe	Nitrogen monoselenide	rN=Se	1.652		1.674	0.022	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.329	0.022	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.717	0.022	1	3
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.699	0.022	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.670	0.023	1	2
C3H5	Allyl radical	rCH	1.069		1.092	0.023	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.483	0.023	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.338	0.023	1	2
O2	Oxygen diatomic	rO=O	1.208		1.231	0.024	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.445	0.024	1	2
C10H8	Azulene	rC:C	1.484		1.508	0.024	7	8
HBr+	hydrogen bromide cation	rHBr	1.448		1.472	0.024	1	2
SiH	Silylidyne	rSiH	1.520		1.544	0.024	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.370	0.025	2	3
MgH	magnesium monohydride	rMgH	1.730		1.756	0.026	1	2
FO	Oxygen monofluoride	rFO	1.354		1.381	0.027	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.531	0.027	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.357	0.027	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.538	0.027	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.279	0.028	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.543	0.028	1	3
C3O2	Carbon suboxide	rC=O	1.146		1.175	0.029	2	4
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.538	0.029	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.491	0.029	1	2
GeO	Germanium monoxide	rOGe	1.625		1.655	0.030	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.455	0.031	1	2
GeH	germylidene	rGeH	1.588		1.620	0.032	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.360	0.032	1	3
PO	Phosphorus monoxide	rP=O	1.476		1.508	0.032	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.383	0.032	1	4
AlC	Aluminum carbide	rC=Al	1.955		1.988	0.033	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.111	0.033	1	2
PS	phosphorus sulfide	rP=S	1.900		1.935	0.035	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.890	0.035	1	2
BrO	Bromine monoxide	rOBr	1.718		1.754	0.036	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.644	0.037	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.966	0.037	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.678	0.038	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.650	0.039	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.965	0.039	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.808	0.041	1	4
SiH3F	monofluorosilane	rSiF	1.595		1.636	0.042	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.619	0.042	1	5
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.055	0.043	1	2
SO	Sulfur monoxide	rS=O	1.481		1.525	0.044	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.717	0.044	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.501	0.044	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.971	0.046	1	4
SiH3Cl	chlorosilane	rSiCl	2.051		2.097	0.046	1	2
SiF	silicon monofluoride	rSiF	1.604		1.652	0.047	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.713	0.047	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.746	0.048	1	3
PF5	Phosphorus pentafluoride	rPF	1.534		1.582	0.048	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.779	0.048	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.648	0.048	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.480	0.049	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.703	0.049	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.808	0.050	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.083	0.050	1	4
PF2	Phosphorus difluoride	rPF	1.579		1.630	0.051	1	2
S2	Sulfur diatomic	rS=S	1.889		1.940	0.051	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.641	0.051	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.797	0.052	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.986	0.052	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.827	0.052	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.682	0.053	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.116	0.055	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.490	0.055	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.832	0.055	1	4
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.221	0.055	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.213	0.056	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.152	0.057	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.941	0.057	2	3
SCl	sulfur monochloride	rSCl	1.975		2.033	0.058	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.128	0.061	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.226	0.062	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.610	0.065	1	4
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.201	0.065	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.958	0.066	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.664	0.068	1	3
Cl2	Chlorine diatomic	rClCl	1.988		2.056	0.068	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.349	0.068	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.341	0.069	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.364	0.069	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.719	0.073	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.426	0.073	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.522	0.074	5	6
HNO3	Nitric acid	rNO	1.406		1.480	0.074	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.614	0.075	1	5
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.139	0.081	1	3
CFCl	chlorofluoromethylene	rCCl	1.714		1.796	0.082	1	3
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.619	0.089	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.561	0.094	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.815	0.102	1	4
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.184	0.104	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.723	0.120	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.430	0.331	1	2

249 molecules.