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
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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/6-311G**

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.097	-0.433	5	13
SiP	Silicon monophosphide	rSiP	2.078	±0.002	1.990	-0.088	1	2
C2H2O2	Ethanedial	rCH	1.132		1.107	-0.025	1	3
HF+	hydrogen fluoride cation	rHF	1.014		0.994	-0.021	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.309	-0.020	1	4
CH2O2	Dioxirane	rOO	1.516	±0.003	1.499	-0.017	4	5
HNO3	Nitric acid	rNO	1.406		1.389	-0.017	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.278	-0.014	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.363	-0.012	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.962	-0.011	1	2
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.514	-0.011	1	3
C2H5F	fluoroethane	rCF	1.398	±0.007	1.387	-0.011	1	3
CH3CH2CHO	Propanal	rCH	1.103		1.094	-0.009	1	6
OCSe	Carbonyl selenide	rC=O	1.159		1.150	-0.008	1	2
O2	Oxygen diatomic	rO=O	1.208		1.200	-0.007	1	2
CH2NH	Methanimine	rCH	1.103		1.096	-0.007	1	3
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.469	-0.006	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.100	-0.005	2	8
SiH3Cl	chlorosilane	rSiH	1.475		1.470	-0.005	1	3
CH2O2	Dioxirane	rCO	1.388	±0.004	1.383	-0.005	1	4
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.912	-0.005	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.339	-0.005	2	3
SiH3F	monofluorosilane	rSiH	1.476		1.471	-0.005	1	3
CH3CH2CHO	Propanal	rCH	1.115		1.112	-0.003	3	10
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.531	-0.003	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.468	-0.003	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.312	-0.003	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.015	-0.003	2	6
CH3CHO	Acetaldehyde	rCH	1.114		1.111	-0.003	1	4
C2HF3	Trifluoroethylene	rCF	1.316	±0.011	1.313	-0.003	1	3
NO	Nitric oxide	rN=O	1.154	±0.000	1.151	-0.003	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.733	-0.003	1	2
CH2CO	Ketene	rCH	1.083		1.080	-0.002	1	4
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.089	-0.002	1	2
H2CSe	Selenoformaldehyde	rHC	1.090		1.089	-0.002	1	3
CH3CCH	propyne	rCH	1.096		1.095	-0.001	1	5
CH3CH2CHO	Propanal	rCH	1.096		1.095	-0.001	1	5
CF	Fluoromethylidyne	rCF	1.276		1.276	-0.001	1	2
H2O	Water	rOH	0.958	±0.000	0.957	-0.001	1	2
HBr+	hydrogen bromide cation	rHBr	1.448		1.448	0.000	1	2
OH	Hydroxyl radical	rOH	0.970		0.969	0.000	1	2
CH2CO	Ketene	rC=O	1.162		1.162	0.000	2	3
CH2O2	Dioxirane	rCH	1.090	±0.002	1.090	0.000	1	2
CH3CHS	Thioacetaldehyde	rCH	1.098		1.098	0.000	2	6
C2H5F	fluoroethane	rCH	1.095	±0.007	1.095	0.000	1	4
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.116	0.000	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.462	0.001	1	4
BN	boron nitride	rB=N	1.325		1.326	0.001	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.537	0.001	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.022	0.001	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.554	0.001	1	2
HOBr	Hypobromous acid	rOH	0.961		0.962	0.001	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.608	0.001	1	2
CH2NN	diazomethane	rN=N	1.139		1.140	0.001	2	3
C2H2O2	Ethanedial	rCC	1.526		1.528	0.002	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.087	0.002	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.130	0.002	1	2
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.276	0.002	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.416	0.002	1	2
H2	Hydrogen diatomic	rHH	0.741		0.743	0.002	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.331	0.002	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.092	0.002	2	5
CN	Cyano radical	rC#N	1.172		1.174	0.002	1	2
SiH	Silylidyne	rSiH	1.520		1.523	0.002	1	2
C3H6	Cyclopropane	rCH	1.083		1.086	0.003	1	4
F2	Fluorine diatomic	rFF	1.412		1.414	0.003	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.255	0.003	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.493	0.003	1	2
CH2NN	diazomethane	rC=N	1.300		1.303	0.003	1	2
PH	phosphorus monohydride	rPH	1.422		1.425	0.003	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.465	0.003	1	2
CH2NN	diazomethane	rCH	1.075		1.078	0.003	1	4
C2H2	Acetylene	rCH	1.063		1.066	0.003	1	3
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.650	0.003	1	2
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.354	0.003	1	4
CH2CHF	Ethene, fluoro-	rCH	1.082		1.085	0.003	1	4
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.933	0.004	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.464	0.004	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.568	0.004	1	2
C3H4	cyclopropene	rCH	1.088		1.092	0.004	1	6
BF	Boron monofluoride	rBF	1.267	±0.000	1.271	0.004	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.514	0.004	1	2
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.332	0.004	1	3
C2H5F	fluoroethane	rCH	1.090	±0.007	1.094	0.004	2	7
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.229	0.005	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.528	0.005	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.758	0.005	1	2
CH3CHS	Thioacetaldehyde	rCH	1.089		1.094	0.005	1	4
C2H5F	fluoroethane	rCH	1.091	±0.007	1.096	0.005	2	6
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.600	0.005	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.616	0.005	1	2
CH3CCH	propyne	rCH	1.060		1.065	0.005	3	4
C2H2+	acetylene cation	rCH	1.077	±0.005	1.082	0.006	1	3
BF3	Borane, trifluoro-	rBF	1.307		1.313	0.006	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.682	0.006	1	2
C2H2	Acetylene	rC#C	1.203		1.209	0.006	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.773	0.006	1	4
CH4	Methane	rCH	1.087	±0.001	1.093	0.006	1	2
C3H4	cyclopropene	rCH	1.072		1.078	0.006	2	4
CH3CHO	Acetaldehyde	rCH	1.086		1.092	0.006	2	5
CH3CH2CHO	Propanal	rCC	1.509		1.516	0.007	2	3
CH3Br	methyl bromide	rCH	1.082	±0.001	1.089	0.007	1	3
PF5	Phosphorus pentafluoride	rFP	1.577		1.584	0.007	1	5
CH2CHF	Ethene, fluoro-	rCH	1.077		1.084	0.007	2	5
CH	Methylidyne	rCH	1.120		1.127	0.008	1	2
AsH3	Arsine	rAsH	1.511	±0.000	1.519	0.008	1	2
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.950	0.008	1	2
PS	phosphorus sulfide	rP=S	1.900		1.908	0.008	1	2
C2H3	vinyl	rCH	1.085		1.093	0.008	2	4
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.093	0.009	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.102	0.009	1	3
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.944	0.010	1	2
GeO	Germanium monoxide	rOGe	1.625		1.635	0.010	1	2
CuF	Copper monofluoride	rCuF	1.745	±0.000	1.755	0.011	1	2
MgH	magnesium monohydride	rMgH	1.730		1.740	0.011	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.435	0.011	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.706	0.011	1	3
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.936	0.011	1	4
C3H6	Cyclopropane	rCC	1.501		1.512	0.011	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.269	0.011	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.062	0.011	1	2
GeH	germylidene	rGeH	1.588		1.600	0.012	1	2
C2H5F	fluoroethane	rCC	1.505	±0.007	1.517	0.012	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.108	0.012	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.158	0.012	2	4
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.653	0.013	1	2
SSO	Disulfur monoxide	rS=O	1.456		1.471	0.014	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.870	0.015	1	2
CH2CHCH2CH3	1-Butene	rCC	1.493		1.508	0.015	2	3
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.531	0.016	1	3
SiH3F	monofluorosilane	rSiF	1.595		1.611	0.016	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.078	0.017	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.312	0.018	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.727	0.018	1	3
PF5	Phosphorus pentafluoride	rPF	1.534		1.553	0.019	1	2
CaOH	Calcium monohydroxide	rOH	0.930	±0.007	0.950	0.020	2	3
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.087	0.020	1	2
SO	Sulfur monoxide	rS=O	1.481		1.501	0.020	1	2
CH2I2	Diiodomethane	rCH	1.066	±0.015	1.086	0.020	1	4
SSO	Disulfur monoxide	rS=S	1.884		1.905	0.021	2	3
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.611	0.021	1	2
C3H5	Allyl radical	rCH	1.069		1.090	0.021	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.601	0.022	1	2
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.295	0.023	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.669	0.023	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.798	0.023	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.810	0.023	1	2
S2	Sulfur diatomic	rS=S	1.889		1.913	0.024	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.678	0.024	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.570	0.025	1	4
CaOH	Calcium monohydroxide	rOCa	1.976	±0.004	2.002	0.026	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.278	0.027	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.724	0.027	1	3
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.186	0.029	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.331	0.030	1	2
HOBr	Hypobromous acid	rBrO	1.834		1.864	0.030	2	3
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.089	0.030	1	3
SF	Monosulfur monofluoride	rSF	1.599		1.630	0.030	1	2
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.627	0.031	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.198	0.032	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.195	0.032	1	2
As4	Arsenic tetramer	rAsAs	2.435		2.468	0.033	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.392	0.040	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.931	0.040	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.323	0.042	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.804	0.045	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.182	0.046	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.657	0.047	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.778	0.047	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.675	0.047	1	2
CuCl	Copper monochloride	rCuCl	2.051	±0.000	2.098	0.047	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.797	0.051	1	2
NaLi	lithium sodium	rLiNa	2.889		2.940	0.051	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.040	0.052	1	2
BrO	Bromine monoxide	rOBr	1.718		1.773	0.055	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.649	0.055	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.603	0.073	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.408	0.309	1	2

178 molecules.