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 wB97X-D/6-31G

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.096	-0.434	5	13
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.039	-0.038	1	2
C2H2O2	Ethanedial	rCH	1.132		1.099	-0.033	1	3
C2H2O2	Ethanedial	rCC	1.526		1.507	-0.019	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.452	-0.019	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.099	-0.018	1	5
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.656	-0.017	1	2
C4H8O2	Ethyl acetate	rCH	1.105		1.089	-0.016	1	7
HeH+	Helium hydride cation	rHHe	0.790		0.775	-0.015	1	2
LiOH	lithium hydroxide	rOH	0.969		0.956	-0.013	1	3
CH3NH2	methyl amine	rNH	1.018	±0.001	1.008	-0.011	2	6
CH3CH2CHO	Propanal	rCH	1.115		1.105	-0.010	3	10
B2H6	Diborane	rBH	1.200		1.190	-0.010	1	5
CH3CHO	Acetaldehyde	rCH	1.114		1.104	-0.010	1	4
C8H8	cubane	rCH	1.097		1.087	-0.010	1	9
CH3CH2CHO	Propanal	rCH	1.103		1.094	-0.009	1	6
C4H8O2	Ethyl acetate	rCC	1.508		1.499	-0.009	1	2
CH2NH	Methanimine	rCH	1.103		1.095	-0.008	1	3
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.085	-0.006	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.100	-0.005	2	8
CH3CH2OH	Ethanol	rCH	1.098		1.093	-0.005	1	6
H2CSe	Selenoformaldehyde	rHC	1.090		1.086	-0.004	1	3
CH3CH2CHO	Propanal	rCC	1.509		1.505	-0.004	2	3
NH4+	ammonium cation	rHN	1.029	±0.000	1.025	-0.003	1	2
CH3CH2CHO	Propanal	rCH	1.096		1.094	-0.002	1	5
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.327	-0.002	1	2
CH3NO	nitrosomethane	rCH	1.094		1.092	-0.002	1	4
CH2CO	Ketene	rCH	1.083		1.081	-0.001	1	4
CH3CCH	propyne	rCH	1.096		1.095	-0.001	1	5
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.084	-0.001	1	2
C4H8O2	Ethyl acetate	rCC	1.515		1.514	-0.001	5	6
CH2CHF	Ethene, fluoro-	rCH	1.082		1.082	0.000	1	4
NaLi	lithium sodium	rLiNa	2.889		2.889	0.000	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.093	0.000	4	8
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.082	0.000	2	5
CH3CHClCH3	Propane, 2-chloro-	rCH	1.091		1.091	0.000	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.094	0.000	4	10
CH3CHS	Thioacetaldehyde	rCH	1.098		1.098	0.000	2	6
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.225	0.000	1	2
CH3OCH3	Dimethyl ether	rCH	1.099	±0.001	1.100	0.001	2	6
C4H8	cyclobutane	rCH	1.093		1.094	0.001	1	5
CH3CHS	Thioacetaldehyde	rCH	1.090		1.091	0.001	2	5
B2H6	Diborane	rBH	1.320		1.321	0.001	1	3
C3H6	Cyclopropane	rCH	1.083		1.084	0.001	1	4
CH3NO	nitrosomethane	rCH	1.092		1.093	0.001	1	5
C2H2	Acetylene	rCH	1.063		1.065	0.002	1	3
C3H4	cyclopropene	rCH	1.072		1.074	0.002	2	4
C3H4	cyclopropene	rCH	1.088		1.090	0.002	1	6
C4H8	cyclobutane	rCH	1.091		1.093	0.002	1	6
C3H8	Propane	rCH	1.096		1.098	0.002	1	4
CH3CHS	Thioacetaldehyde	rCH	1.089		1.091	0.002	1	4
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.477	0.002	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.539	0.003	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.095	0.003	1	3
C2H2+	acetylene cation	rCH	1.077	±0.005	1.080	0.003	1	3
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.756	0.003	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.698	0.003	1	3
CH3CH2CHO	Propanal	rCC	1.523		1.527	0.004	1	2
CH3CCH	propyne	rCH	1.060		1.064	0.004	3	4
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.088	0.004	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.484	0.004	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.087	0.004	1	3
CH3CH2CH2CH3	Butane	rCC	1.531		1.535	0.004	1	2
CH3OCH3	Dimethyl ether	rCH	1.085	±0.001	1.089	0.004	2	4
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.257	0.004	1	2
CH3CHClCH3	Propane, 2-chloro-	rCH	1.092		1.097	0.005	3	6
CH4	Methane	rCH	1.087	±0.001	1.092	0.005	1	2
CH3CHO	Acetaldehyde	rCH	1.086		1.091	0.005	2	5
LiOH	lithium hydroxide	rLiO	1.582		1.587	0.005	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.540	0.005	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.742	0.006	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.083	0.006	2	5
C2H2	Acetylene	rC#C	1.203		1.209	0.006	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.503	0.006	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.095	0.007	4	6
CH3CH2OH	Ethanol	rCH	1.088		1.095	0.007	1	5
C2H3	vinyl	rCH	1.085		1.093	0.008	2	4
C10H8	naphthalene	rC:C	1.410		1.419	0.009	2	3
OCSe	Carbonyl selenide	rC=Se	1.709		1.718	0.009	1	3
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.982	0.009	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.458	0.010	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.470	0.010	1	2
H2O	Water	rOH	0.958	±0.000	0.969	0.011	1	2
CN	Cyano radical	rC#N	1.172		1.183	0.011	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.104	0.011	1	3
AsH3	Arsine	rAsH	1.511	±0.000	1.522	0.012	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.506	0.013	2	3
CH3CH2OH	Ethanol	rCH	1.086		1.099	0.013	2	8
C5H6	Propellane	rCC	1.525	±0.002	1.540	0.015	1	2
C3H6	Cyclopropane	rCC	1.501		1.516	0.015	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.174	0.015	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.529	0.015	1	3
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.436	0.015	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.336	0.016	1	2
N3	azide radical	rNN	1.181		1.197	0.016	1	2
SiH3Cl	chlorosilane	rSiH	1.475		1.491	0.016	1	3
N2	Nitrogen diatomic	rN#N	1.098		1.114	0.016	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.431	0.016	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.580	0.017	1	2
CrH	Chromium hydride	rHCr	1.655	±0.001	1.672	0.017	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.497	0.018	1	2
NO+	nitric oxide cation	rN=O	1.066		1.084	0.018	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.348	0.019	1	4
SiH3F	monofluorosilane	rSiH	1.476		1.495	0.019	1	3
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.134	0.019	1	2
OH	Hydroxyl radical	rOH	0.970		0.989	0.020	1	2
BO	boron monoxide	rB=O	1.205		1.225	0.020	1	2
GeH	germylidene	rGeH	1.588		1.609	0.021	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.175	0.021	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.396	0.021	1	2
C4H8O2	Ethyl acetate	rCO	1.345		1.367	0.022	2	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.482	0.022	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.294	0.022	1	2
HNO3	Nitric acid	rNO	1.406		1.428	0.022	1	2
CH	Methylidyne	rCH	1.120		1.142	0.022	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.274	0.023	1	2
BH	Boron monohydride	rBH	1.232		1.255	0.023	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.965	0.023	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.700	0.024	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.152	0.024	1	2
CH2CO	Ketene	rC=O	1.162		1.187	0.025	2	3
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.942	0.025	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.486	0.025	1	4
CH3OCH3	Dimethyl ether	rCO	1.411	±0.001	1.436	0.025	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.800	0.026	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.557	0.027	1	2
C4H8O2	Ethyl acetate	rC=O	1.203		1.231	0.028	2	4
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.208	0.028	1	3
C5H6	Propellane	rCC	1.596	±0.005	1.624	0.028	2	5
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.554	0.029	1	3
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.294	0.030	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.497	0.030	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.322	0.030	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.045	0.031	1	2
GeO	Germanium monoxide	rOGe	1.625		1.656	0.031	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.377	0.033	2	3
O2	Oxygen diatomic	rO=O	1.208		1.240	0.033	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.889	0.035	1	2
MgH	magnesium monohydride	rMgH	1.730		1.765	0.036	1	2
OH-	hydroxide anion	rOH	0.964		1.000	0.036	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.351	0.036	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.590	0.037	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.183	0.037	2	4
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.313	0.038	1	2
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.963	0.038	1	4
PH	phosphorus monohydride	rPH	1.422		1.463	0.041	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.652	0.041	1	2
F2	Fluorine diatomic	rFF	1.412		1.454	0.042	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.787	0.042	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.547	0.043	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.397	0.044	1	2
HS-	mercapto anion	rSH	1.343		1.388	0.045	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.304	0.046	1	2
SiH	Silylidyne	rSiH	1.520		1.566	0.046	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.537	0.046	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.777	0.046	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.376	0.048	1	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.400	0.049	1	4
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.983	0.049	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.063	0.050	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.704	0.052	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.702	0.055	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.226	0.055	1	2
FO	Oxygen monofluoride	rFO	1.354		1.410	0.056	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.328	0.061	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.727	0.061	1	2
CF	Fluoromethylidyne	rCF	1.276		1.341	0.065	1	2
C4H8O2	Ethyl acetate	rCO	1.448		1.514	0.066	5	6
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.834	0.067	1	4
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.724	0.070	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.677	0.070	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.712	0.072	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.583	0.073	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.240	0.074	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	2.011	0.082	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.861	0.084	1	4
KH	Potassium hydride	rKH	2.243	±0.001	2.328	0.085	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.846	0.087	1	2
NS	Mononitrogen monosulfide	rNS	1.497	±0.000	1.590	0.093	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.533	0.098	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.394	0.099	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.561	0.099	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.120	0.100	1	2
PO	Phosphorus monoxide	rP=O	1.476		1.580	0.104	1	2
PS	phosphorus sulfide	rP=S	1.900		2.004	0.104	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.200	0.105	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.269	0.105	1	2
PF5	Phosphorus pentafluoride	rFP	1.577		1.683	0.106	1	5
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.697	0.107	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.701	0.107	1	2
SiF	silicon monofluoride	rSiF	1.604		1.711	0.107	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.811	0.113	1	3
SO+	sulfur monoxide cation	rO=S	1.424		1.539	0.115	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.750	0.121	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.769	0.123	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.160	0.127	1	4
SF	Monosulfur monofluoride	rSF	1.599		1.726	0.127	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.707	0.127	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.209	0.128	1	2
BrO	Bromine monoxide	rOBr	1.718		1.847	0.129	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.179	0.129	1	2
PF5	Phosphorus pentafluoride	rPF	1.534		1.666	0.132	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.292	0.135	1	2
SO	Sulfur monoxide	rS=O	1.481		1.618	0.137	1	2
S2	Sulfur diatomic	rS=S	1.889		2.029	0.140	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.856	0.142	1	3
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.740	0.144	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.861	0.148	1	4
Br2	Bromine diatomic	rBrBr	2.281		2.430	0.149	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.746	0.150	1	3
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.212	0.151	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.219	0.152	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.613	0.157	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.297	0.161	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.773	0.162	1	2
SSO	Disulfur monoxide	rS=S	1.884		2.047	0.163	2	3
CaC	Calcium monocarbide	rC#Ca	2.302		2.471	0.170	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.232	0.174	1	3
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.719	0.174	1	4
Cl2+	chlorine diatomic cation	rClCl	1.892		2.080	0.189	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.730	0.191	1	5
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.632	0.201	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.801	0.208	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.821	0.218	1	3
CaO	Calcium monoxide	rOCa	1.822		2.112	0.290	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.436	0.337	1	2

226 molecules.