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 CCSD(T)=FULL/aug-cc-pVDZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.106	-0.424	5	13
ScH	Scandium monohydride	rScH	1.775	±0.000	1.733	-0.042	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.654	-0.019	1	2
C2H2O2	Ethanedial	rCH	1.132		1.115	-0.017	1	3
LiOH	lithium hydroxide	rOH	0.969		0.955	-0.014	1	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.584	-0.011	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.255	-0.010	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.108	-0.009	1	5
HF+	hydrogen fluoride cation	rHF	1.014		1.010	-0.005	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.787	-0.003	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.096	-0.003	1	6
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.327	-0.002	1	4
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.478	-0.002	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.319	-0.002	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.973	-0.000	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.103	0.000	1	6
NH4+	ammonium cation	rHN	1.029	±0.000	1.029	0.000	1	2
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.103	0.001	1	6
CH2NH	Methanimine	rCH	1.103		1.105	0.002	1	3
B2H6	Diborane	rBH	1.200		1.202	0.002	1	5
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.477	0.002	1	2
LiO	lithium oxide	rLiO	1.688		1.690	0.002	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.294	0.002	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.538	0.003	1	2
C2H2O2	Ethanedial	rCC	1.526		1.530	0.004	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.109	0.004	2	8
CH3NH2	methyl amine	rNH	1.018	±0.001	1.022	0.004	2	6
CH3CH2CHO	Propanal	rCH	1.115		1.119	0.004	3	10
CH3CHO	Acetaldehyde	rCH	1.114		1.119	0.005	1	4
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.426	0.005	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.742	0.006	1	2
CBrClF2	Methane, bromochlorodifluoro-	rCBr	1.932	±0.004	1.938	0.006	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.096	0.006	1	3
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.097	0.006	3	9
DF	Hydrofluoric acid-d	rDF	0.917	±0.000	0.924	0.007	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.088	0.007	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.099	0.007	2	7
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.924	0.007	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.532	0.007	1	3
CH2CHCH2CH3	1-Butene	rCC	1.536		1.543	0.007	1	2
CH3CCH	propyne	rCH	1.096		1.103	0.007	1	5
CH3NH2	methyl amine	rCN	1.471	±0.003	1.478	0.007	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.103	0.007	1	5
CH3CH2CH2CH3	Butane	rCC	1.531		1.538	0.007	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.097	0.007	1	4
HCCl	Chloromethylene	rCH	1.119	±0.036	1.126	0.007	1	3
HS+	sulfur monohydride cation	rSH	1.374		1.382	0.008	1	2
CH2CO	Ketene	rCH	1.083		1.090	0.008	1	4
HO2	Hydroperoxy radical	rOH	0.971		0.978	0.008	1	3
H2CSe	Selenoformaldehyde	rHC	1.090		1.098	0.008	1	3
SiH3F	monofluorosilane	rSiH	1.476		1.484	0.008	1	3
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.099	0.008	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.456	0.008	1	2
H2O	Water	rOH	0.958	±0.000	0.966	0.008	1	2
CH3NO	nitrosomethane	rCH	1.094		1.102	0.008	1	4
B2H6	Diborane	rBH	1.320		1.328	0.008	1	3
CH2	Methylene	rCH	1.085		1.093	0.008	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.484	0.009	1	3
OH	Hydroxyl radical	rOH	0.970		0.979	0.009	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.103	0.010	4	8
SiH4	Silane	rSiH	1.480	±0.000	1.489	0.010	1	2
OH-	hydroxide anion	rOH	0.964		0.974	0.010	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.163	0.010	1	2
CHONH2	formamide	rNH	1.001		1.011	0.010	3	6
CH3CH2CHO	Propanal	rCC	1.509		1.519	0.010	2	3
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.104	0.010	4	10
LiOH	lithium hydroxide	rLiO	1.582		1.592	0.010	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.092	0.010	2	5
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.425	0.010	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.425	0.010	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.534	0.011	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.110	0.011	1	6
C3H8	Propane	rCH	1.096		1.107	0.011	1	4
C3H6	Cyclopropane	rCH	1.083		1.094	0.011	1	4
C5H6	Propellane	rCC	1.525	±0.002	1.536	0.011	1	2
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.337	0.011	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.096	0.011	1	2
C4H8	cyclobutane	rCH	1.093		1.105	0.011	1	5
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.103	0.011	4	11
HOBr	Hypobromous acid	rOH	0.961		0.972	0.011	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.471	0.011	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.191	0.011	1	3
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.356	0.012	2	3
CH2CHF	Ethene, fluoro-	rCH	1.082		1.094	0.012	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.112	0.012	3	8
CH3NO	nitrosomethane	rCH	1.092		1.104	0.012	1	5
C4H8	cyclobutane	rCH	1.091		1.103	0.012	1	6
LiF	lithium fluoride	rLiF	1.564	±0.000	1.576	0.012	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.171	0.012	1	2
C3H4	cyclopropene	rCH	1.088		1.100	0.012	1	6
CHONH2	formamide	rNH	1.001		1.013	0.012	3	5
O2	Oxygen diatomic	rO=O	1.208		1.220	0.012	1	2
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.108	0.012	1	5
GeH	germylidene	rGeH	1.588		1.600	0.012	1	2
HNO3	Nitric acid	rNO	1.406		1.419	0.013	1	2
C5H8	Ethenylcyclopropane	rCC	1.475		1.488	0.013	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.106	0.014	1	3
BeH	beryllium monohydride	rBeH	1.343		1.356	0.014	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.130	0.014	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.129	0.014	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.476	0.014	1	4
CH4	Methane	rCH	1.087	±0.001	1.102	0.015	1	2
C2H2	Acetylene	rCH	1.063		1.078	0.015	1	3
CH3CHO	Acetaldehyde	rCH	1.086		1.101	0.015	2	5
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.101	0.015	1	5
BH3	boron trihydride	rBH	1.190		1.205	0.015	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.526	0.015	1	2
C2H	Ethynyl radical	rC#C	1.217		1.232	0.016	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.105	0.016	4	10
CH3Br	methyl bromide	rCH	1.082	±0.001	1.098	0.016	1	3
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.530	0.016	1	3
CH2CO	Ketene	rC=O	1.162		1.178	0.016	2	3
HCl+	hydrogen chloride cation	rHCl	1.315		1.331	0.016	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.476	0.016	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.109	0.016	1	3
CH2CHF	Ethene, fluoro-	rCH	1.077		1.093	0.016	2	5
CH3CCH	propyne	rCH	1.060		1.076	0.016	3	4
C3H4	cyclopropene	rCH	1.072		1.088	0.016	2	4
C2H2+	acetylene cation	rCH	1.077	±0.005	1.093	0.017	1	3
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.346	0.017	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.291	0.017	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.105	0.017	4	6
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.101	0.017	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.348	0.017	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.943	0.017	1	2
N3	azide radical	rNN	1.181		1.198	0.017	1	2
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.095	0.017	3	8
BO	boron monoxide	rB=O	1.205		1.222	0.017	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.522	0.018	1	2
C2H3	vinyl	rCH	1.085		1.103	0.018	2	4
HS	Mercapto radical	rSH	1.341		1.359	0.018	1	2
COBr2	Carbonic dibromide	rC=O	1.172	±0.003	1.190	0.018	1	2
CH3CH2O	Ethoxy radical	rCH	1.085		1.103	0.018	1	5
CO	Carbon monoxide	rC#O	1.128	±0.000	1.147	0.018	1	2
NH2CONH2	Urea	rNH	0.998		1.016	0.018	4	8
NaH	sodium hydride	rNaH	1.887	±0.000	1.905	0.018	1	2
HS-	mercapto anion	rSH	1.343		1.362	0.019	1	2
CH	Methylidyne	rCH	1.120		1.139	0.019	1	2
CH3CH2O	Ethoxy radical	rCH	1.086		1.105	0.019	1	4
SiH	Silylidyne	rSiH	1.520		1.539	0.019	1	2
BH	Boron monohydride	rBH	1.232		1.252	0.019	1	2
MgH	magnesium monohydride	rMgH	1.730		1.749	0.020	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.773	0.020	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.513	0.020	2	3
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
H2	Hydrogen diatomic	rHH	0.741		0.762	0.020	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.245	0.021	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.488	0.021	1	2
BN	boron nitride	rB=N	1.325		1.346	0.021	1	2
PH	phosphorus monohydride	rPH	1.422		1.444	0.021	1	2
FO	Oxygen monofluoride	rFO	1.354		1.376	0.022	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.717	0.022	1	3
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.715	0.022	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.732	0.023	1	3
N2	Nitrogen diatomic	rN#N	1.098		1.120	0.023	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.520	0.023	1	2
C3H6	Cyclopropane	rCC	1.501		1.524	0.023	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.430	0.023	2	3
C5H6	Propellane	rCC	1.596	±0.005	1.619	0.023	2	5
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.958	0.024	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.201	0.024	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.352	0.024	1	3
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.799	0.025	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.793	0.026	1	4
NF	nitrogen fluoride	rNF	1.317		1.343	0.026	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.377	0.026	1	4
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.580	0.027	1	2
C2H2	Acetylene	rC#C	1.203		1.229	0.027	1	2
CH3CH2O	Ethoxy radical	rCH	1.088		1.115	0.027	2	7
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.048	0.028	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.638	0.028	1	2
BeO	beryllium oxide	rBe=O	1.331		1.359	0.028	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.705	0.028	1	2
C2	Carbon diatomic	rC=C	1.243		1.271	0.029	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.336	0.029	1	2
C3H5	Allyl radical	rCH	1.069		1.098	0.029	1	2
CF	Fluoromethylidyne	rCF	1.276		1.306	0.030	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.682	0.030	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.176	0.030	2	4
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.808	0.031	1	4
BeCl	beryllium monochloride	rBeCl	1.797		1.829	0.032	1	2
C2H	Ethynyl radical	rCH	1.047		1.079	0.032	1	3
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.728	0.032	1	2
SiC	silicon monocarbide	rCSi	1.722		1.755	0.033	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.706	0.033	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.868	0.034	2	3
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.766	0.035	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.701	0.035	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.113	0.036	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.527	0.036	1	2
AsF3	Arsenic trifluoride	rAsF	1.706	±0.002	1.742	0.036	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.207	0.037	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.676	0.037	1	2
B2	Boron diatomic	rBB	1.590		1.627	0.037	1	2
GeO	Germanium monoxide	rOGe	1.625		1.663	0.038	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.783	0.038	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.645	0.038	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.797	0.038	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.535	0.038	1	2
F2	Fluorine diatomic	rFF	1.412		1.450	0.039	1	2
As2	Arsenic diatomic	rAs#As	2.103		2.142	0.040	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.206	0.040	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.308	0.041	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.637	0.041	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.054	0.042	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.294	0.043	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.201	0.044	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.780	0.044	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.480	0.045	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.939	0.046	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.977	0.048	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.745	0.048	1	3
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.703	0.048	1	2
BrO	Bromine monoxide	rOBr	1.718		1.767	0.050	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.411	0.050	1	2
PS	phosphorus sulfide	rP=S	1.900		1.951	0.051	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.476	0.052	1	2
NaLi	lithium sodium	rLiNa	2.889		2.941	0.052	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.648	0.052	1	3
CFCl	chlorofluoromethylene	rCCl	1.714		1.767	0.053	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.699	0.053	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.086	0.053	1	4
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.563	0.053	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.149	0.054	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.104	0.054	1	2
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.467	0.054	1	2
S2	Sulfur diatomic	rS=S	1.889		1.944	0.055	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.683	0.055	1	2
SO	Sulfur monoxide	rS=O	1.481		1.537	0.056	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.533	0.057	1	2
AlC	Aluminum carbide	rC=Al	1.955		2.012	0.057	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.221	0.057	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.914	0.059	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.660	0.061	1	2
HSSSH	trisulfane	rSS	2.054	±0.000	2.115	0.061	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.591	0.061	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.655	0.061	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.413	0.061	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.606	0.061	1	4
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.601	0.062	1	5
SSO	Disulfur monoxide	rS=O	1.456		1.519	0.063	1	2
SSO	Disulfur monoxide	rS=S	1.884		1.948	0.064	2	3
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.655	0.065	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.496	0.065	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.779	0.066	1	4
PF2	Phosphorus difluoride	rPF	1.579		1.645	0.066	1	2
SiF	silicon monofluoride	rSiF	1.604		1.671	0.066	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.080	0.067	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.128	0.067	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.204	0.068	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.135	0.068	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.350	0.069	1	2
SCl	sulfur monochloride	rSCl	1.975		2.045	0.070	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.858	0.071	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.658	0.073	1	3
Cl2	Chlorine diatomic	rClCl	1.988		2.062	0.075	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.207	0.077	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.703	0.100	1	3
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.310	0.270	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.426	0.327	1	2

261 molecules.