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
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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 QCISD(T)=FULL/cc-pVDZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.107	-0.423	5	13
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.101	-0.025	3	7
NaF	sodium fluoride	rNaF	1.926	±0.000	1.912	-0.014	1	2
LiOH	lithium hydroxide	rOH	0.969		0.958	-0.011	1	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.319	-0.010	1	4
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.255	-0.010	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.109	-0.008	1	5
HF+	hydrogen fluoride cation	rHF	1.014		1.007	-0.007	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.315	-0.005	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.100	-0.005	1	7
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.289	-0.003	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.413	-0.002	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.098	-0.001	1	6
ScH	Scandium monohydride	rScH	1.775	±0.000	1.775	-0.001	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.479	-0.001	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.475	0.000	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.973	0.000	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.790	0.000	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.422	0.001	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.104	0.001	1	6
CH3NH2	methyl amine	rCN	1.471	±0.003	1.472	0.001	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.031	0.002	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.919	0.003	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.539	0.003	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.106	0.004	1	6
HS+	sulfur monohydride cation	rSH	1.374		1.379	0.004	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.085	0.004	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.536	0.005	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.110	0.005	2	8
CH2NH	Methanimine	rCH	1.103		1.108	0.005	1	3
B2H6	Diborane	rBH	1.200		1.205	0.005	1	5
C4H8O2	Ethyl acetate	rCC	1.515		1.520	0.005	5	6
HBr+	hydrogen bromide cation	rHBr	1.448		1.454	0.006	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.515	0.007	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.978	0.007	1	3
CH3CH2CHO	Propanal	rCC	1.523		1.530	0.007	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.532	0.007	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.026	0.007	2	6
CH3CCH	propyne	rCH	1.096		1.104	0.008	1	5
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.099	0.008	3	9
H2O	Water	rOH	0.958	±0.000	0.966	0.008	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.104	0.008	1	5
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.533	0.008	1	3
CH3CH2CHO	Propanal	rCH	1.115		1.123	0.008	3	10
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.100	0.008	2	7
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.681	0.008	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.423	0.009	1	2
SiH3F	monofluorosilane	rSiH	1.476		1.485	0.009	1	3
H2Se	Hydrogen selenide	rSeH	1.460		1.469	0.009	1	2
O2	Oxygen diatomic	rO=O	1.208		1.216	0.009	1	2
CH2CO	Ketene	rCH	1.083		1.092	0.009	1	4
CH3NO	nitrosomethane	rCH	1.094		1.103	0.009	1	4
CH3CHO	Acetaldehyde	rCH	1.114		1.124	0.010	1	4
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.354	0.010	2	3
CH2	Methylene	rCH	1.085		1.095	0.010	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.190	0.010	1	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.361	0.010	1	4
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.101	0.010	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.169	0.010	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.490	0.010	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.485	0.010	1	3
CH3CH2CHO	Propanal	rCC	1.509		1.520	0.011	2	3
H2CSe	Selenoformaldehyde	rHC	1.090		1.101	0.011	1	3
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.104	0.011	4	8
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.418	0.011	2	3
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.105	0.011	4	10
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.478	0.011	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.215	0.012	2	4
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.522	0.012	2	3
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.094	0.012	2	5
HCl+	hydrogen chloride cation	rHCl	1.315		1.327	0.012	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.341	0.012	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.104	0.012	4	11
CH3NO	nitrosomethane	rCH	1.092		1.104	0.012	1	5
C4H8	cyclobutane	rCH	1.093		1.106	0.013	1	5
B2H6	Diborane	rBH	1.320		1.333	0.013	1	3
AsH3	Arsine	rAsH	1.511	±0.000	1.523	0.013	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.343	0.013	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.112	0.013	1	6
C5H8	Ethenylcyclopropane	rCC	1.475		1.488	0.013	1	2
C4H8	cyclobutane	rCH	1.091		1.104	0.013	1	6
NO	Nitric oxide	rN=O	1.154	±0.000	1.167	0.013	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.099	0.014	1	2
NO+	nitric oxide cation	rN=O	1.066		1.079	0.014	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.289	0.014	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.114	0.014	3	8
CH2CHF	Ethene, fluoro-	rCH	1.082		1.096	0.014	1	4
SiH2F2	difluorosilane	rSiH	1.462		1.476	0.015	1	4
CH2CO	Ketene	rC=O	1.162		1.177	0.015	2	3
C3H4	cyclopropene	rCH	1.088		1.103	0.015	1	6
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.344	0.015	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.360	0.015	2	3
BeH	beryllium monohydride	rBeH	1.343		1.358	0.015	1	2
CH4	Methane	rCH	1.087	±0.001	1.103	0.016	1	2
MgH	magnesium monohydride	rMgH	1.730		1.745	0.016	1	2
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.112	0.016	1	5
SiH+	silicon monohydride cation	rSiH	1.504		1.520	0.016	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.769	0.016	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.102	0.016	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.105	0.016	4	10
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.476	0.016	1	2
N3	azide radical	rNN	1.181		1.197	0.016	1	2
C2H	Ethynyl radical	rC#C	1.217		1.233	0.016	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.108	0.016	1	3
HS	Mercapto radical	rSH	1.341		1.357	0.016	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.950	0.016	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.103	0.017	1	5
CO	Carbon monoxide	rC#O	1.128	±0.000	1.145	0.017	1	2
BO	boron monoxide	rB=O	1.205		1.222	0.017	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.105	0.017	4	6
CF	Fluoromethylidyne	rCF	1.276		1.293	0.017	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.599	0.017	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.100	0.018	1	3
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.960	0.018	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.095	0.018	2	5
C2H2+	acetylene cation	rCH	1.077	±0.005	1.095	0.018	1	3
CH3CCH	propyne	rCH	1.060		1.078	0.018	3	4
C3H4	cyclopropene	rCH	1.072		1.090	0.018	2	4
LiNH2	lithium amide	rLiN	1.736	±0.003	1.754	0.018	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.665	0.018	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.533	0.019	1	3
CH2CHCH2CH3	1-Butene	rCC	1.493		1.512	0.019	2	3
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.097	0.019	3	8
CH3NH2	methyl amine	rCH	1.093	±0.000	1.112	0.019	1	3
SiH	Silylidyne	rSiH	1.520		1.539	0.019	1	2
H2	Hydrogen diatomic	rHH	0.741		0.761	0.020	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.787	0.020	1	4
C2H3	vinyl	rCH	1.085		1.105	0.020	2	4
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.273	0.020	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.945	0.020	1	4
PH	phosphorus monohydride	rPH	1.422		1.442	0.020	1	2
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.104	0.020	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.617	0.021	2	5
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.245	0.021	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.616	0.021	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.716	0.021	1	3
N2	Nitrogen diatomic	rN#N	1.098		1.119	0.021	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.731	0.022	1	3
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.714	0.022	1	2
HS-	mercapto anion	rSH	1.343		1.365	0.022	1	2
OH-	hydroxide anion	rOH	0.964		0.986	0.022	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.519	0.022	1	2
CH	Methylidyne	rCH	1.120		1.142	0.022	1	2
BH	Boron monohydride	rBH	1.232		1.255	0.023	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.200	0.023	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.797	0.023	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.634	0.023	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.578	0.025	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.589	0.025	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.802	0.025	1	4
BN	boron nitride	rB=N	1.325		1.350	0.025	1	2
C2	Carbon diatomic	rC=C	1.243		1.273	0.030	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.176	0.030	2	4
FO	Oxygen monofluoride	rFO	1.354		1.384	0.030	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.707	0.031	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.198	0.032	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.763	0.032	1	2
C2H	Ethynyl radical	rCH	1.047		1.079	0.032	1	3
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.111	0.033	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.779	0.034	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.525	0.034	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.469	0.034	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.387	0.035	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.688	0.036	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.644	0.037	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.194	0.037	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.541	0.037	2	3
GeO	Germanium monoxide	rOGe	1.625		1.662	0.038	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.089	0.038	1	2
LiO	lithium oxide	rLiO	1.688		1.727	0.039	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.679	0.040	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.203	0.040	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.052	0.040	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.777	0.041	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.687	0.041	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.402	0.041	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.075	0.042	1	4
C3O2	Carbon suboxide	rC=C	1.251		1.293	0.042	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.540	0.043	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.974	0.044	1	2
F2	Fluorine diatomic	rFF	1.412		1.457	0.045	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.712	0.046	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.901	0.046	1	2
AlC	Aluminum carbide	rC=Al	1.955		2.002	0.047	1	2
PS	phosphorus sulfide	rP=S	1.900		1.947	0.047	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.524	0.048	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.645	0.049	1	3
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.559	0.049	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.116	0.049	1	2
S2	Sulfur diatomic	rS=S	1.889		1.938	0.049	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.112	0.051	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.581	0.051	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.749	0.052	1	3
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.483	0.052	1	2
SO	Sulfur monoxide	rS=O	1.481		1.535	0.054	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.652	0.056	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.770	0.057	1	4
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.712	0.057	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.514	0.058	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.817	0.058	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.653	0.058	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.229	0.059	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.659	0.059	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.341	0.060	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.640	0.060	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.081	0.061	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.775	0.061	1	3
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.606	0.061	1	4
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.198	0.062	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.603	0.064	1	5
SCl	sulfur monochloride	rSCl	1.975		2.039	0.064	1	2
SiF	silicon monofluoride	rSiF	1.604		1.670	0.065	1	2
NaLi	lithium sodium	rLiNa	2.889		2.954	0.065	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.950	0.066	2	3
Cl2	Chlorine diatomic	rClCl	1.988		2.054	0.066	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.520	0.072	5	6
BrO	Bromine monoxide	rOBr	1.718		1.797	0.079	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.718	0.115	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.413	0.314	1	2

219 molecules.