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 LSDA/TZVP

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.102	-0.428	5	13
C5H6	Propellane	rCC	1.596	±0.005	1.548	-0.048	2	5
ScH	Scandium monohydride	rScH	1.775	±0.000	1.741	-0.034	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.441	-0.030	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.096	-0.030	3	7
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.646	-0.027	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.302	-0.027	1	4
CrH	Chromium hydride	rHCr	1.655	±0.001	1.629	-0.026	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.239	-0.025	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.392	-0.023	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.474	-0.023	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.485	-0.023	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.502	-0.023	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.514	-0.022	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.493	-0.022	5	6
CH3CH2CH2CH3	Butane	rCC	1.531		1.509	-0.022	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.454	-0.021	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.489	-0.021	2	3
F2	Fluorine diatomic	rFF	1.412		1.391	-0.021	1	2
C10H8	Azulene	rC:C	1.414		1.396	-0.019	7	9
HO2	Hydroperoxy radical	rOO	1.331		1.313	-0.017	1	2
FO	Oxygen monofluoride	rFO	1.354		1.337	-0.017	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.870	-0.016	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.480	-0.013	2	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.105	-0.012	1	5
C10H8	Azulene	rC:C	1.398		1.387	-0.011	1	3
C2H	Ethynyl radical	rC#C	1.217		1.206	-0.011	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.424	-0.011	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.350	-0.011	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.359	-0.010	1	5
LiOH	lithium hydroxide	rOH	0.969		0.959	-0.010	1	3
C4H8O2	Ethyl acetate	rCH	1.105		1.095	-0.010	1	7
C3H6	Cyclopropane	rCC	1.501		1.491	-0.010	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.395	-0.010	2	9
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.399	-0.008	2	3
C3H3NO	Oxazole	rCO	1.357	±0.003	1.349	-0.008	1	2
B2H6	Diborane	rBH	1.320		1.312	-0.008	1	3
C10H8	naphthalene	rC:C	1.410		1.403	-0.007	2	3
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.173	-0.007	1	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.147	-0.006	1	2
N3	azide radical	rNN	1.181		1.175	-0.006	1	2
CN	Cyano radical	rC#N	1.172		1.167	-0.005	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.647	-0.005	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.094	-0.005	1	6
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.687	-0.005	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.342	-0.003	2	3
CN-	cyanide anion	rC#N	1.177	±0.004	1.174	-0.003	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.264	-0.003	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.527	-0.003	1	2
NO+	nitric oxide cation	rN=O	1.066		1.063	-0.003	1	2
B2H6	Diborane	rBH	1.200		1.197	-0.003	1	5
NaF	sodium fluoride	rNaF	1.926	±0.000	1.924	-0.002	1	2
C10H8	Azulene	rC:C	1.484		1.482	-0.002	7	8
O2	Oxygen diatomic	rO=O	1.208		1.206	-0.002	1	2
BN	boron nitride	rB=N	1.325		1.323	-0.002	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.096	-0.001	1	2
C2H2	Acetylene	rC#C	1.203		1.202	0.000	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.115	0.000	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.611	0.000	1	2
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.696	0.000	1	2
BrO	Bromine monoxide	rOBr	1.718		1.718	0.000	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.129	0.000	1	2
SiC	silicon monocarbide	rCSi	1.722		1.723	0.001	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.330	0.001	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.583	0.002	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.020	0.002	2	6
BO	boron monoxide	rB=O	1.205		1.207	0.002	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.093	0.003	1	3
C10H8	Azulene	rC:C	1.377		1.380	0.003	5	7
BF3	Borane, trifluoro-	rBF	1.307		1.310	0.003	1	2
CH2	Methylene	rCH	1.085		1.088	0.003	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.838	0.004	2	3
C2	Carbon diatomic	rC=C	1.243		1.246	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.095	0.004	3	9
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.094	0.004	1	4
C4H8O2	Ethyl acetate	rC=O	1.203		1.207	0.004	2	4
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.479	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.097	0.005	2	7
HClO4	perchloric acid	rOH	0.980		0.985	0.005	3	6
NH4+	ammonium cation	rHN	1.029	±0.000	1.034	0.006	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.510	0.006	2	3
AlC	Aluminum carbide	rC=Al	1.955		1.961	0.006	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.099	0.006	4	8
GeO	Germanium monoxide	rOGe	1.625		1.631	0.006	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.170	0.007	1	2
HCCl	Chloromethylene	rCH	1.119	±0.036	1.126	0.007	1	3
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.101	0.007	4	10
C3H8	Propane	rCH	1.096		1.103	0.007	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.099	0.007	4	11
CH3NO	nitrosomethane	rCH	1.094		1.102	0.008	1	4
C4H8	cyclobutane	rCH	1.093		1.101	0.008	1	5
C3H6	Cyclopropane	rCH	1.083		1.091	0.008	1	4
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.090	0.008	2	5
C4H8	cyclobutane	rCH	1.091		1.099	0.008	1	6
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.021	0.009	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.111	0.009	1	6
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.786	0.009	1	4
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.489	0.009	1	2
CH4	Methane	rCH	1.087	±0.001	1.096	0.009	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.904	0.010	1	2
C2H2	Acetylene	rCH	1.063		1.073	0.010	1	3
C10H8	Azulene	rCH	1.084		1.094	0.010	4	14
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.331	0.010	1	2
C10H8	Azulene	rCH	1.080		1.090	0.010	9	17
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.099	0.010	4	10
BH3	boron trihydride	rBH	1.190		1.201	0.011	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.785	0.011	1	2
CH3NO	nitrosomethane	rCH	1.092		1.103	0.011	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.110	0.011	1	6
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.089	0.012	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.087	0.012	4	7
C3H3NO	Oxazole	rCH	1.073	±0.001	1.085	0.012	5	8
OH-	hydroxide anion	rOH	0.964		0.976	0.012	1	2
H2O	Water	rOH	0.958	±0.000	0.970	0.012	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.100	0.012	4	6
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.098	0.012	1	5
BeO	beryllium oxide	rBe=O	1.331		1.343	0.012	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.087	0.012	2	6
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.113	0.013	3	8
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.110	0.014	1	5
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.511	0.014	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.092	0.014	3	8
B2	Boron diatomic	rBB	1.590		1.604	0.014	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.750	0.014	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.106	0.014	1	3
C10H8	Azulene	rCH	1.081		1.096	0.014	1	11
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.609	0.014	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.475	0.015	1	2
C10H8	Azulene	rCH	1.083		1.097	0.015	5	15
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.036	0.016	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.932	0.016	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.496	0.016	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.527	0.016	1	2
OH	Hydroxyl radical	rOH	0.970		0.986	0.017	1	2
HOBr	Hypobromous acid	rOH	0.961		0.978	0.017	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.110	0.017	1	3
PS	phosphorus sulfide	rP=S	1.900		1.917	0.017	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.344	0.018	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.808	0.018	1	2
BeH	beryllium monohydride	rBeH	1.343		1.361	0.019	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.393	0.019	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.052	0.019	1	4
HS-	mercapto anion	rSH	1.343		1.363	0.019	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.685	0.020	1	2
C2H3	vinyl	rCH	1.085		1.105	0.020	2	4
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.443	0.021	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.992	0.022	1	3
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.489	0.022	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.152	0.022	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.076	0.022	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.297	0.022	1	2
LiO	lithium oxide	rLiO	1.688		1.711	0.023	1	2
BH	Boron monohydride	rBH	1.232		1.256	0.023	1	2
H2	Hydrogen diatomic	rHH	0.741		0.765	0.024	1	2
HS	Mercapto radical	rSH	1.341		1.365	0.024	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.589	0.025	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.625	0.026	1	2
SCl	sulfur monochloride	rSCl	1.975		2.002	0.027	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.503	0.027	1	2
C3H5	Allyl radical	rCH	1.069		1.097	0.028	1	2
C2H	Ethynyl radical	rCH	1.047		1.075	0.029	1	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.490	0.030	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.703	0.030	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.345	0.030	1	2
SiH	Silylidyne	rSiH	1.520		1.551	0.031	1	2
SiF	silicon monofluoride	rSiF	1.604		1.637	0.032	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.045	0.033	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.023	0.035	1	2
SO	Sulfur monoxide	rS=O	1.481		1.517	0.036	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.450	0.037	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.542	0.038	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.634	0.038	1	3
HClO4	perchloric acid	rO=Cl	1.414	±0.001	1.455	0.041	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.756	0.042	1	3
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.475	0.044	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.493	0.045	5	6
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.593	0.054	1	5
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.641	0.055	1	3
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.771	0.058	1	4
KH	Potassium hydride	rKH	2.243	±0.001	2.303	0.061	1	2
HClO4	perchloric acid	rO=Cl	1.404	±0.001	1.466	0.062	1	4
HClO4	perchloric acid	rOCl	1.641	±0.002	1.708	0.067	1	3
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.157	0.077	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.691	0.088	1	3
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.168	0.166	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.259	0.219	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.392	0.293	1	2

187 molecules.