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 MP4=FULL/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
CrH	Chromium hydride	rHCr	1.655	±0.001	1.545	-0.110	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.101	-0.025	3	7
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.245	-0.019	1	2
C2H	Ethynyl radical	rC#C	1.217		1.199	-0.017	1	2
ScH	Scandium monohydride	rScH	1.775	±0.000	1.764	-0.011	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.915	-0.011	1	2
LiOH	lithium hydroxide	rOH	0.969		0.958	-0.011	1	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.144	-0.009	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.321	-0.008	1	4
CH3CH2CH2CH3	Butane	rCH	1.117		1.109	-0.008	1	5
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.107	-0.008	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.314	-0.007	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.100	-0.005	1	7
FO	Oxygen monofluoride	rFO	1.354		1.349	-0.005	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.288	-0.004	1	2
CF3COOH	trifluoroacetic acid	rCC	1.546	±0.005	1.543	-0.003	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.472	-0.003	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.413	-0.002	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.478	-0.002	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.098	-0.001	1	6
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.420	-0.001	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.790	0.000	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.973	0.000	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.331	0.000	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	1.030	0.002	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.377	0.002	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.083	0.002	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.919	0.002	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.539	0.003	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.452	0.004	1	2
C10H8	Azulene	rC:C	1.414		1.418	0.004	7	9
CH3CH2CH2CH3	Butane	rCC	1.531		1.535	0.004	1	2
B2H6	Diborane	rBH	1.200		1.204	0.004	1	5
C4H8O2	Ethyl acetate	rCC	1.515		1.520	0.005	5	6
CH3CH2CHO	Propanal	rCH	1.105		1.110	0.005	2	8
CH2NH	Methanimine	rCH	1.103		1.108	0.005	1	3
BN	boron nitride	rB=N	1.325		1.331	0.006	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.530	0.007	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.977	0.007	1	3
H2Se	Hydrogen selenide	rSeH	1.460		1.467	0.007	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.421	0.007	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.025	0.007	2	6
C4H8O2	Ethyl acetate	rCC	1.508		1.515	0.007	1	2
H2O	Water	rOH	0.958	±0.000	0.965	0.008	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.104	0.008	1	5
C3H3NO	Oxazole	rCO	1.370	±0.002	1.377	0.008	1	5
CH3CCH	propyne	rCH	1.096		1.104	0.008	1	5
MgH	magnesium monohydride	rMgH	1.730		1.738	0.008	1	2
OH	Hydroxyl radical	rOH	0.970		0.978	0.008	1	2
SiC	silicon monocarbide	rCSi	1.722		1.730	0.008	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.533	0.008	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.352	0.008	2	3
CH2	Methylene	rCH	1.085		1.093	0.008	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.099	0.009	1	3
C3H3NO	Oxazole	rCO	1.357	±0.003	1.366	0.009	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.489	0.009	1	2
CH2CO	Ketene	rCH	1.083		1.092	0.009	1	4
SiH3Cl	chlorosilane	rSiH	1.475		1.484	0.009	1	3
HCCl	Chloromethylene	rCH	1.119	±0.036	1.128	0.009	1	3
CH3NO	nitrosomethane	rCH	1.094		1.103	0.009	1	4
CH3CH2CHO	Propanal	rCH	1.115		1.125	0.010	3	10
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.683	0.010	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.521	0.010	1	2
CH2PH	Phosphaethene	rCH	1.090	±0.015	1.100	0.010	1	4
GeH	germylidene	rGeH	1.588		1.598	0.010	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.325	0.010	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.519	0.010	2	3
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.103	0.010	4	8
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.105	0.011	4	10
CH3CHO	Acetaldehyde	rCH	1.114		1.125	0.011	1	4
BeH2	beryllium dihydride	rBeH	1.326	±0.000	1.337	0.011	1	2
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.093	0.011	2	5
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.418	0.011	2	3
C5H8	Ethenylcyclopropane	rCC	1.475		1.486	0.011	1	2
C3H8	Propane	rCH	1.096		1.108	0.012	1	4
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.104	0.012	4	11
N3	azide radical	rNN	1.181		1.193	0.012	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.522	0.012	2	3
BeH	beryllium monohydride	rBeH	1.343		1.355	0.012	1	2
B2H6	Diborane	rBH	1.320		1.332	0.012	1	3
C4H8	cyclobutane	rCH	1.093		1.106	0.012	1	5
CH3NO	nitrosomethane	rCH	1.092		1.104	0.012	1	5
C3H6	Cyclopropane	rCH	1.083		1.095	0.012	1	4
HOBr	Hypobromous acid	rOH	0.961		0.974	0.013	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.287	0.013	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.112	0.013	1	6
CaH	Calcium monohydride	rCaH	2.003	±0.000	2.015	0.013	1	2
C4H8	cyclobutane	rCH	1.091		1.104	0.013	1	6
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.105	0.014	2	5
C10H8	Azulene	rC:C	1.398		1.412	0.014	1	3
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.099	0.014	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.114	0.014	3	8
SiH2F2	difluorosilane	rSiH	1.462		1.476	0.014	1	4
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.948	0.014	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.106	0.014	3	6
SiH+	silicon monohydride cation	rSiH	1.504		1.519	0.014	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.419	0.014	2	9
C3H4	cyclopropene	rCH	1.088		1.102	0.014	1	6
C2H2	Acetylene	rCH	1.063		1.078	0.015	1	3
HS	Mercapto radical	rSH	1.341		1.355	0.015	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.475	0.015	1	2
C10H8	Azulene	rCH	1.084		1.099	0.015	4	14
C3H3NO	Oxazole	rCH	1.073	±0.001	1.088	0.015	5	8
CH4	Methane	rCH	1.087	±0.001	1.102	0.015	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.090	0.015	4	7
C10H8	Azulene	rCH	1.080		1.095	0.015	9	17
C3H3NO	Oxazole	rCH	1.075	±0.001	1.090	0.015	2	6
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.104	0.015	4	10
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.196	0.016	1	3
C4H8O2	Ethyl acetate	rC=O	1.203		1.219	0.016	2	4
CH3CHO	Acetaldehyde	rCH	1.086		1.102	0.016	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.108	0.016	1	3
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.102	0.016	1	5
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.105	0.017	4	6
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.346	0.017	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.094	0.017	1	3
BH3	boron trihydride	rBH	1.190		1.207	0.017	1	2
SiH	Silylidyne	rSiH	1.520		1.537	0.017	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.510	0.017	2	3
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.612	0.017	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.100	0.017	1	3
CH3CCH	propyne	rCH	1.060		1.077	0.017	3	4
BO	boron monoxide	rB=O	1.205		1.222	0.017	1	2
PH	phosphorus monohydride	rPH	1.422		1.440	0.018	1	2
C3H4	cyclopropene	rCH	1.072		1.090	0.018	2	4
C3H6	Cyclopropane	rCC	1.501		1.519	0.018	1	2
H2	Hydrogen diatomic	rHH	0.741		0.759	0.018	1	2
CF	Fluoromethylidyne	rCF	1.276		1.294	0.018	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.363	0.018	2	3
C10H8	Azulene	rCH	1.081		1.100	0.019	1	11
C10H8	Azulene	rCH	1.083		1.101	0.019	5	15
LiNH2	lithium amide	rLiN	1.736	±0.003	1.755	0.019	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.600	0.019	1	2
C2H3	vinyl	rCH	1.085		1.104	0.019	2	4
CH3NH2	methyl amine	rCH	1.093	±0.000	1.112	0.019	1	3
O2	Oxygen diatomic	rO=O	1.208		1.226	0.019	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.786	0.019	1	4
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.944	0.019	1	4
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.273	0.020	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.729	0.020	1	3
CF3COOH	trifluoroacetic acid	rC=O	1.192	±0.003	1.212	0.020	2	4
HS-	mercapto anion	rSH	1.343		1.364	0.020	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.962	0.020	1	2
NH2CONH2	Urea	rNH	0.998		1.019	0.021	4	8
CH2CO	Ketene	rC=O	1.162		1.184	0.022	2	3
OH-	hydroxide anion	rOH	0.964		0.986	0.022	1	2
BH	Boron monohydride	rBH	1.232		1.254	0.022	1	2
BF3	Borane, trifluoro-	rBF	1.307		1.330	0.023	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.634	0.023	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.248	0.024	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.521	0.024	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.799	0.025	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.184	0.026	1	2
C10H8	Azulene	rC:C	1.484		1.510	0.026	7	8
HCCl	Chloromethylene	rCCl	1.696	±0.003	1.722	0.026	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.155	0.026	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.591	0.027	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.804	0.027	1	4
C5H6	Propellane	rCC	1.596	±0.005	1.623	0.027	2	5
C10H8	Azulene	rC:C	1.377		1.405	0.028	5	7
C2H2	Acetylene	rC#C	1.203		1.230	0.028	1	2
NaH	sodium hydride	rNaH	1.887	±0.000	1.915	0.028	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.127	0.029	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.206	0.029	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.296	0.029	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.146	0.030	1	2
C3H5	Allyl radical	rCH	1.069		1.099	0.030	1	2
C2H	Ethynyl radical	rCH	1.047		1.077	0.030	1	3
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.726	0.031	1	3
NO+	nitric oxide cation	rN=O	1.066		1.098	0.033	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.469	0.034	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.688	0.036	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.729	0.037	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.088	0.037	1	2
LiO	lithium oxide	rLiO	1.688		1.726	0.038	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.591	0.038	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.542	0.038	2	3
F2	Fluorine diatomic	rFF	1.412		1.451	0.039	1	2
B2	Boron diatomic	rBB	1.590		1.630	0.040	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.401	0.041	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.074	0.041	1	4
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.778	0.042	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.573	0.043	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.190	0.044	2	4
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.684	0.045	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.296	0.045	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.692	0.046	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.142	0.047	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.881	0.047	2	3
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.061	0.048	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.746	0.049	1	3
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.180	0.050	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.717	0.051	1	2
AlC	Aluminum carbide	rC=Al	1.955		2.007	0.052	1	2
C2	Carbon diatomic	rC=C	1.243		1.295	0.052	1	2
S2	Sulfur diatomic	rS=S	1.889		1.942	0.053	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.649	0.053	1	3
F2SO	Thionyl Fluoride	rO=S	1.413	±0.000	1.466	0.053	1	2
P2	Phosphorus diatomic	rP#P	1.893		1.947	0.054	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.336	0.055	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.552	0.055	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.486	0.055	1	2
BrO	Bromine monoxide	rOBr	1.718		1.773	0.055	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.815	0.056	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.193	0.057	1	2
Li2	Lithium diatomic	rLiLi	2.673		2.730	0.057	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.071	0.058	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.658	0.058	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.229	0.058	1	2
SCl	sulfur monochloride	rSCl	1.975		2.034	0.059	1	2
SO	Sulfur monoxide	rS=O	1.481		1.541	0.060	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.081	0.060	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.050	0.062	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.642	0.062	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.777	0.063	1	3
PS	phosphorus sulfide	rP=S	1.900		1.964	0.064	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.692	0.064	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.611	0.066	1	4
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.144	0.066	1	2
SiF	silicon monofluoride	rSiF	1.604		1.671	0.067	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.536	0.069	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.608	0.069	1	5
C4H8O2	Ethyl acetate	rCO	1.448		1.520	0.072	5	6
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.679	0.072	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.499	0.075	1	2
F2SO	Thionyl Fluoride	rFS	1.585	±0.000	1.663	0.077	1	3
PO	Phosphorus monoxide	rP=O	1.476		1.553	0.077	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.793	0.080	1	4
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.744	0.141	1	3
GeO	Germanium monoxide	rOGe	1.625		1.772	0.147	1	2
BeO	beryllium oxide	rBe=O	1.331		1.525	0.194	1	2
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.308	0.268	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.414	0.315	1	2
CaO	Calcium monoxide	rOCa	1.822		2.227	0.405	1	2

237 molecules.