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 MP3=FULL/cc-pVDZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.104	-0.426	5	13
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.422	-0.045	1	2
CN	Cyano radical	rC#N	1.172		1.142	-0.030	1	2
C5H8O	Methyl cyclopropyl ketone	rCH	1.126		1.098	-0.028	3	7
C2H	Ethynyl radical	rC#C	1.217		1.193	-0.023	1	2
NaF	sodium fluoride	rNaF	1.926	±0.000	1.906	-0.020	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.311	-0.018	1	4
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.097	-0.018	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.136	-0.017	1	2
LiOH	lithium hydroxide	rOH	0.969		0.952	-0.017	1	3
ScH	Scandium monohydride	rScH	1.775	±0.000	1.759	-0.016	1	2
O2+	diatomic oxygen cation	rOO	1.116		1.102	-0.015	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.317	-0.014	1	2
FO	Oxygen monofluoride	rFO	1.354		1.342	-0.013	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.106	-0.011	1	5
O2	Oxygen diatomic	rO=O	1.208		1.198	-0.010	1	2
CH3OC2H5	Ethane, methoxy-	rCO	1.415	±0.005	1.406	-0.009	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.097	-0.008	1	7
OCSe	Carbonyl selenide	rC=O	1.159		1.151	-0.008	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.312	-0.008	1	2
BN	boron nitride	rB=N	1.325		1.318	-0.007	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.967	-0.006	1	2
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.259	-0.006	1	2
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.470	-0.005	1	2
NO+	nitric oxide cation	rN=O	1.066		1.061	-0.005	1	2
GeO	Germanium monoxide	rOGe	1.625		1.619	-0.005	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.287	-0.005	1	2
C5H8	Ethenylcyclopropane	rCH	1.099		1.094	-0.005	1	6
C5H6	Propellane	rCC	1.596	±0.005	1.592	-0.004	2	5
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.603	-0.004	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.467	-0.004	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.476	-0.004	1	2
N3	azide radical	rNN	1.181		1.178	-0.003	1	2
C3H3NO	Oxazole	rCO	1.357	±0.003	1.354	-0.003	1	2
C3H3NO	Oxazole	rCO	1.370	±0.002	1.367	-0.003	1	5
BO	boron monoxide	rB=O	1.205		1.202	-0.003	1	2
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.177	-0.003	1	3
CH3CH2CHO	Propanal	rCH	1.103		1.101	-0.002	1	6
C10H8	Azulene	rC:C	1.414		1.413	-0.002	7	9
HeH+	Helium hydride cation	rHHe	0.790		0.789	-0.001	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.420	-0.001	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.651	-0.001	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.028	-0.001	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.916	0.000	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.374	0.000	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.525	0.000	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.204	0.001	2	4
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.082	0.001	1	2
CH2CO	Ketene	rC=O	1.162		1.163	0.001	2	3
HO2	Hydroperoxy radical	rOH	0.971		0.971	0.001	1	3
CH2NH	Methanimine	rCH	1.103		1.104	0.001	1	3
CH3CH2CHO	Propanal	rCH	1.105		1.106	0.001	2	8
CH2CHCH2CH3	1-Butene	rCC	1.536		1.537	0.001	1	2
CF	Fluoromethylidyne	rCF	1.276		1.278	0.002	1	2
CSe2	Carbon diselenide	rC=Se	1.692	±0.000	1.694	0.002	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.450	0.002	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.130	0.002	1	2
B2H6	Diborane	rBH	1.200		1.202	0.002	1	5
CH3CH2CH2CH3	Butane	rCC	1.531		1.534	0.003	1	2
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.676	0.003	1	2
C4H8O2	Ethyl acetate	rCC	1.508		1.511	0.003	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.021	0.003	2	6
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.698	0.003	1	3
CH3CH2CHO	Propanal	rCH	1.115		1.118	0.003	3	10
C4H8O2	Ethyl acetate	rCO	1.345		1.349	0.004	2	3
CH3OC2H5	Ethane, methoxy-	rCO	1.407	±0.004	1.411	0.004	2	3
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.262	0.004	1	2
H2O	Water	rOH	0.958	±0.000	0.962	0.004	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.519	0.004	5	6
C3H6O	2-Propen-1-ol	rCH	1.091	±0.010	1.095	0.004	3	9
MgH	magnesium monohydride	rMgH	1.730		1.734	0.004	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.464	0.004	1	2
C3H6O	2-Propen-1-ol	rCH	1.092	±0.010	1.096	0.004	2	7
CaO	Calcium monoxide	rOCa	1.822		1.827	0.005	1	2
CH3CHO	Acetaldehyde	rCH	1.114		1.119	0.005	1	4
CH3CCH	propyne	rCH	1.096		1.101	0.005	1	5
F2	Fluorine diatomic	rFF	1.412		1.417	0.005	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.101	0.005	1	5
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.419	0.005	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.481	0.005	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.528	0.005	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.349	0.005	2	3
OH	Hydroxyl radical	rOH	0.970		0.975	0.005	1	2
CH2CO	Ketene	rCH	1.083		1.088	0.006	1	4
CH3CH2CHO	Propanal	rCC	1.509		1.515	0.006	2	3
CH3NO	nitrosomethane	rCH	1.094		1.101	0.007	1	4
CH3CHS	Thioacetaldehyde	rCH	1.098		1.105	0.007	2	6
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.654	0.007	1	2
CH2	Methylene	rCH	1.085		1.092	0.007	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.105	0.007	1	2
C10H8	Azulene	rC:C	1.398		1.405	0.007	1	3
C3H6O	2-Propen-1-ol	rCH	1.102	±0.020	1.109	0.007	1	6
SiH3Cl	chlorosilane	rSiH	1.475		1.482	0.007	1	3
AsH3	Arsine	rAsH	1.511	±0.000	1.518	0.007	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.487	0.007	1	2
C5H8O	Methyl cyclopropyl ketone	rCC	1.510		1.518	0.008	2	3
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.337	0.008	1	2
GeH	germylidene	rGeH	1.588		1.596	0.008	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.101	0.008	4	8
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.561	0.008	1	2
C2	Carbon diatomic	rC=C	1.243		1.251	0.008	1	2
C10H8	Azulene	rC:C	1.405	±0.001	1.413	0.008	2	9
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.102	0.008	4	10
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.091	0.009	2	5
C3H8	Propane	rCH	1.096		1.105	0.009	1	4
H2CS	Thioformaldehyde	rC=S	1.611		1.620	0.009	1	2
CN-	cyanide anion	rC#N	1.177	±0.004	1.186	0.009	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.099	0.009	2	5
C4H8	cyclobutane	rCH	1.093		1.102	0.009	1	5
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.943	0.009	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.324	0.009	1	2
SiC	silicon monocarbide	rCSi	1.722		1.731	0.009	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.092	±0.007	1.101	0.009	4	11
CH3OC2H5	Ethane, methoxy-	rCH	1.099	±0.007	1.109	0.010	1	6
CH3NO	nitrosomethane	rCH	1.092		1.102	0.010	1	5
C10H8	Azulene	rCH	1.084		1.094	0.010	4	14
C4H8	cyclobutane	rCH	1.091		1.101	0.010	1	6
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.507	0.010	1	2
C10H8	Azulene	rCH	1.080		1.089	0.010	9	17
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.095	0.010	1	2
BeH	beryllium monohydride	rBeH	1.343		1.353	0.010	1	2
B2H6	Diborane	rBH	1.320		1.330	0.010	1	3
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.234	0.010	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.100	±0.003	1.110	0.010	3	8
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.023	0.011	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.472	0.011	1	4
LiNH2	lithium amide	rLiN	1.736	±0.003	1.747	0.011	1	2
C3H4	cyclopropene	rCH	1.088		1.100	0.012	1	6
C3H6O	2-Propen-1-ol	rCH	1.096	±0.030	1.108	0.012	1	5
SiH+	silicon monohydride cation	rSiH	1.504		1.516	0.012	1	2
C3H3NO	Oxazole	rCH	1.075	±0.001	1.087	0.012	2	6
C5H8	Ethenylcyclopropane	rCC	1.475		1.487	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
HS	Mercapto radical	rSH	1.341		1.353	0.012	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.594	0.013	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.089	±0.008	1.102	0.013	4	10
CH3CHS	Thioacetaldehyde	rCH	1.089		1.102	0.013	1	4
OCSe	Carbonyl selenide	rC=Se	1.709		1.722	0.013	1	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.473	0.013	1	2
CH4	Methane	rCH	1.087	±0.001	1.100	0.013	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.105	0.013	1	3
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.780	0.013	1	4
CH3CHO	Acetaldehyde	rCH	1.086		1.099	0.013	2	5
C3O2	Carbon suboxide	rC=O	1.146		1.159	0.013	2	4
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.790	0.013	1	4
C10H8	Azulene	rCH	1.083		1.096	0.013	5	15
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.266	0.013	1	2
CH3OC2H5	Ethane, methoxy-	rCH	1.086	±0.010	1.100	0.014	1	5
C10H8	Azulene	rCH	1.081		1.095	0.014	1	11
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.102	0.014	4	6
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.654	0.014	1	2
C3H4	cyclopropene	rCH	1.072		1.086	0.014	2	4
CH3Br	methyl bromide	rCH	1.082	±0.001	1.096	0.014	1	3
CH3CCH	propyne	rCH	1.060		1.074	0.014	3	4
SiH	Silylidyne	rSiH	1.520		1.535	0.015	1	2
PH	phosphorus monohydride	rPH	1.422		1.437	0.015	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.092	0.015	1	3
C2H3	vinyl	rCH	1.085		1.100	0.015	2	4
C3H6O	2-Propen-1-ol	rCH	1.078	±0.010	1.093	0.015	3	8
OH-	hydroxide anion	rOH	0.964		0.980	0.016	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.109	0.016	1	3
H2	Hydrogen diatomic	rHH	0.741		0.758	0.016	1	2
HS-	mercapto anion	rSH	1.343		1.360	0.017	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.441	0.017	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.510	0.017	2	3
NH2CONH2	Urea	rNH	0.998		1.015	0.017	4	8
P2	Phosphorus diatomic	rP#P	1.893		1.912	0.018	1	2
C10H8	naphthalene	rC:C	1.410		1.428	0.018	2	3
BH	Boron monohydride	rBH	1.232		1.251	0.019	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.584	0.020	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.482	0.020	1	2
C10H8	Azulene	rC:C	1.484		1.505	0.021	7	8
CaC	Calcium monocarbide	rC#Ca	2.302		2.323	0.022	1	2
C10H8	Azulene	rC:C	1.377		1.399	0.022	5	7
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.736	0.023	1	4
As4	Arsenic tetramer	rAsAs	2.435		2.459	0.024	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.524	0.027	1	2
C2H	Ethynyl radical	rCH	1.047		1.074	0.028	1	3
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.674	0.028	1	2
AsF	Arsenic monofluoride	rFAs	1.736	±0.001	1.765	0.029	1	2
LiO	lithium oxide	rLiO	1.688		1.718	0.030	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.696	0.031	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.728	0.031	1	3
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.127	0.031	1	2
C5H8O	Cyclopentanone	rCC	1.504		1.536	0.032	2	3
B2	Boron diatomic	rBB	1.590		1.623	0.033	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.085	0.034	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.630	0.034	1	3
SO	Sulfur monoxide	rS=O	1.481		1.516	0.035	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.287	0.036	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.070	0.037	1	4
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.468	0.037	1	2
S2	Sulfur diatomic	rS=S	1.889		1.927	0.038	1	2
NaCl	Sodium Chloride	rNaCl	2.361	±0.000	2.399	0.038	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.800	0.041	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.101	0.042	1	3
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.572	0.042	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.643	0.044	1	2
PS	phosphorus sulfide	rP=S	1.900		1.945	0.045	1	2
AlCl	Aluminum monochloride	rAlCl	2.130	±0.000	2.176	0.046	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.760	0.046	1	3
AlBr	Aluminum monobromide	rAlBr	2.295		2.341	0.046	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.592	0.047	1	4
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.676	0.048	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.329	0.048	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.588	0.049	1	5
PF2	Phosphorus difluoride	rPF	1.579		1.628	0.049	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.941	0.050	1	2
SCl2	Sulfur dichloride	rSCl	2.013	±0.001	2.062	0.050	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.186	0.050	1	2
AlC	Aluminum carbide	rC=Al	1.955		2.005	0.050	1	2
SCl	sulfur monochloride	rSCl	1.975		2.029	0.053	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.042	0.054	1	2
SiF	silicon monofluoride	rSiF	1.604		1.659	0.055	1	2
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.133	0.056	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.227	0.056	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.650	0.056	1	2
BrO	Bromine monoxide	rOBr	1.718		1.775	0.058	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.079	0.058	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.670	0.059	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.671	0.068	1	3
C4H8O2	Ethyl acetate	rCO	1.448		1.519	0.071	5	6
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	rAlCl	2.040	±0.040	2.306	0.266	1	3
C4H10O	Methyl propyl ether	rCH	1.099		1.406	0.307	1	2

225 molecules.