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
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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 CISD/cc-pVDZ

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.098	-0.432	5	13
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.005	-0.073	1	2
HNO3	Nitric acid	rNO	1.406		1.364	-0.042	1	2
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.298	-0.031	1	4
C2H2O2	Ethanedial	rCH	1.132		1.109	-0.023	1	3
CH3CH2CH2CH3	Butane	rCH	1.117		1.101	-0.016	1	5
LiOH	lithium hydroxide	rOH	0.969		0.953	-0.016	1	3
PS	phosphorus sulfide	rP=S	1.900		1.884	-0.016	1	2
CN	Cyano radical	rC#N	1.172		1.159	-0.012	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.142	-0.012	1	2
HO2	Hydroperoxy radical	rOO	1.331		1.319	-0.012	1	2
O2	Oxygen diatomic	rO=O	1.208		1.196	-0.011	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.149	-0.010	1	2
HF+	hydrogen fluoride cation	rHF	1.014		1.004	-0.010	1	2
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.320	-0.009	1	2
CH3NH2	methyl amine	rCN	1.471	±0.003	1.463	-0.008	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.965	-0.008	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.313	-0.008	1	2
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.108	-0.007	1	2
CH3CH2CHO	Propanal	rCH	1.103		1.096	-0.007	1	6
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.601	-0.006	1	2
F2	Fluorine diatomic	rFF	1.412		1.406	-0.006	1	2
H2CSe	Selenoformaldehyde	rC=Se	1.753		1.748	-0.005	1	2
C2H2O2	Ethanedial	rCC	1.526		1.521	-0.005	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.532	-0.004	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.288	-0.004	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.102	-0.003	2	8
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.472	-0.003	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.528	-0.003	1	2
NO+	nitric oxide cation	rN=O	1.066		1.064	-0.002	1	2
CH3CH2CHO	Propanal	rCH	1.115		1.114	-0.001	3	10
CH2CO	Ketene	rC=O	1.162		1.161	-0.001	2	3
BN	boron nitride	rB=N	1.325		1.324	-0.001	1	2
HO2	Hydroperoxy radical	rOH	0.971		0.970	-0.001	1	3
CH2NH	Methanimine	rCH	1.103		1.102	-0.001	1	3
CH2F2	Methane, difluoro-	rCF	1.351	±0.001	1.350	-0.001	1	4
CHF3	Methane, trifluoro-	rCF	1.328	±0.003	1.328	-0.001	1	3
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.421	0.000	1	2
AsH	Arsenic monohydride	rAsH	1.535	±0.001	1.534	0.000	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.523	0.000	1	2
HF	Hydrogen fluoride	rHF	0.917	±0.000	0.917	0.000	1	2
HeH+	Helium hydride cation	rHHe	0.790		0.790	0.000	1	2
CH3NH2	methyl amine	rNH	1.018	±0.001	1.018	0.000	2	6
CH3CH2CHO	Propanal	rCH	1.096		1.096	0.000	1	5
B2H6	Diborane	rBH	1.200		1.201	0.001	1	5
CBr4	Carbon tetrabromide	rCBr	1.942	±0.002	1.943	0.001	1	2
CHF3	Methane, trifluoro-	rCH	1.091	±0.014	1.092	0.001	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.510	0.001	2	3
CH3CHO	Acetaldehyde	rCH	1.114		1.115	0.001	1	4
HSiCl	Chlorosilylene	rSiH	1.525	±0.005	1.526	0.001	1	3
CH3CCH	propyne	rCH	1.096		1.098	0.002	1	5
As4	Arsenic tetramer	rAsAs	2.435		2.437	0.002	1	2
BO	boron monoxide	rB=O	1.205		1.206	0.002	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.377	0.003	1	2
CH2CO	Ketene	rCH	1.083		1.085	0.003	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.096	0.003	4	8
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.780	0.003	1	4
CH3CHS	Thioacetaldehyde	rCH	1.098		1.101	0.003	2	6
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.097	0.003	4	10
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.347	0.003	2	3
SiH3F	monofluorosilane	rSiH	1.476		1.480	0.003	1	3
HBr+	hydrogen bromide cation	rHBr	1.448		1.452	0.004	1	2
CSe	Carbon monoselenide	rC=Se	1.676	±0.000	1.680	0.004	1	2
H2O	Water	rOH	0.958	±0.000	0.962	0.004	1	2
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.699	0.004	1	3
CO	Carbon monoxide	rC#O	1.128	±0.000	1.133	0.004	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.086	0.005	1	2
C3H8	Propane	rCH	1.096		1.101	0.005	1	4
H2CSe	Selenoformaldehyde	rHC	1.090		1.096	0.005	1	3
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.229	0.005	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.095	0.005	2	5
SiH3Cl	chlorosilane	rSiH	1.475		1.480	0.005	1	3
H2Se	Hydrogen selenide	rSeH	1.460		1.465	0.005	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.653	0.006	1	2
CF	Fluoromethylidyne	rCF	1.276		1.282	0.006	1	2
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.420	0.006	1	2
GeO	Germanium monoxide	rOGe	1.625		1.631	0.006	1	2
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.091	0.006	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.617	0.006	1	2
C3H6	Cyclopropane	rCH	1.083		1.089	0.006	1	4
OH	Hydroxyl radical	rOH	0.970		0.976	0.006	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.560	0.007	1	2
PN	Phosphorus mononitride	rP#N	1.491		1.498	0.007	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.469	0.007	1	4
CH2Br2	dibromomethane	rCBr	1.925	±0.002	1.932	0.007	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.099	0.007	1	3
N2	Nitrogen diatomic	rN#N	1.098		1.105	0.007	1	2
CH2CHF	Ethene, fluoro-	rCH	1.082		1.089	0.007	1	4
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.266	0.008	1	2
Se2	Selenium diatomic	rSe=Se	2.166	±0.001	2.174	0.008	1	2
C3H6	Cyclopropane	rCC	1.501		1.509	0.008	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.154	0.008	2	4
AsH3	Arsine	rAsH	1.511	±0.000	1.519	0.008	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	1.943	0.009	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.262	0.009	1	2
C3H4	cyclopropene	rCH	1.088		1.097	0.009	1	6
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.776	0.009	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.097	0.009	4	6
CH3CHO	Acetaldehyde	rCH	1.086		1.095	0.009	2	5
CH3CHS	Thioacetaldehyde	rCH	1.089		1.099	0.010	1	4
B2H6	Diborane	rBH	1.320		1.330	0.010	1	3
GeH	germylidene	rGeH	1.588		1.599	0.011	1	2
HCl+	hydrogen chloride cation	rHCl	1.315		1.325	0.011	1	2
C2H2	Acetylene	rCH	1.063		1.074	0.011	1	3
BF3	Borane, trifluoro-	rBF	1.307		1.318	0.011	1	2
C3H4	cyclopropene	rCH	1.072		1.083	0.011	2	4
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.651	0.011	1	2
CH2CHF	Ethene, fluoro-	rCH	1.077		1.088	0.011	2	5
CH3CCH	propyne	rCH	1.060		1.072	0.012	3	4
HCl	Hydrogen chloride	rHCl	1.275	±0.000	1.287	0.012	1	2
CH3Br	methyl bromide	rCH	1.082	±0.001	1.095	0.012	1	3
CH2CHCH2CH3	1-Butene	rCC	1.493		1.505	0.012	2	3
CH2F2	Methane, difluoro-	rCH	1.084	±0.003	1.096	0.012	1	2
C2H2	Acetylene	rC#C	1.203		1.215	0.012	1	2
GeH3F	monofluorogermane	rGeH	1.515	±0.000	1.527	0.012	1	3
CS	carbon monosulfide	rC#S	1.535		1.548	0.013	1	2
CH4	Methane	rCH	1.087	±0.001	1.100	0.013	1	2
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.473	0.013	1	2
C2H2+	acetylene cation	rCH	1.077	±0.005	1.091	0.014	1	3
C2H3	vinyl	rCH	1.085		1.099	0.014	2	4
CH3NH2	methyl amine	rCH	1.093	±0.000	1.107	0.014	1	3
MgH	magnesium monohydride	rMgH	1.730		1.744	0.014	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.724	0.015	1	3
GeBr4	Germanium tetrabromide	rGeBr	2.272	±0.001	2.287	0.015	1	2
GaF	Gallium monofluoride	rFGa	1.774	±0.000	1.790	0.016	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.752	0.016	1	2
SeCl2	Selenium Dichloride	rClSe	2.157	±0.003	2.173	0.016	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.598	0.016	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.479	0.017	1	2
SiH	Silylidyne	rSiH	1.520		1.537	0.017	1	2
PH	phosphorus monohydride	rPH	1.422		1.440	0.018	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.664	0.018	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.443	0.019	1	2
H2	Hydrogen diatomic	rHH	0.741		0.761	0.019	1	2
HS-	mercapto anion	rSH	1.343		1.363	0.019	1	2
BF	Boron monofluoride	rBF	1.267	±0.000	1.287	0.020	1	2
CH	Methylidyne	rCH	1.120		1.140	0.020	1	2
SiS	silicon monosulfide	rSiS	1.929	±0.000	1.950	0.020	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.719	0.021	1	3
SSO	Disulfur monoxide	rS=S	1.884		1.906	0.022	2	3
SSO	Disulfur monoxide	rS=O	1.456		1.479	0.023	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.588	0.024	1	2
LiH	Lithium Hydride	rLiH	1.595	±0.000	1.619	0.024	1	2
SiO	Silicon monoxide	rSiO	1.510	±0.000	1.534	0.024	1	2
C3H5	Allyl radical	rCH	1.069		1.093	0.024	1	2
GeH3F	monofluorogermane	rGeF	1.731	±0.000	1.756	0.025	1	2
GeF	Germanium monofluoride	rFGe	1.745		1.771	0.026	1	2
Si2	Silicon diatomic	rSiSi	2.246		2.273	0.027	1	2
S2	Sulfur diatomic	rS=S	1.889		1.917	0.028	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.281	0.030	1	2
SO	Sulfur monoxide	rS=O	1.481		1.512	0.031	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.463	0.032	1	2
Cl2+	chlorine diatomic cation	rClCl	1.892		1.925	0.033	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.578	0.033	1	4
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.793	0.034	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.130	0.035	1	2
GeCl	Germanium monochloride	rClGe	2.164	±0.000	2.200	0.036	1	2
SiH3Cl	chlorosilane	rSiCl	2.051		2.087	0.037	1	2
GaBr	Gallium monobromide	rGaBr	2.352	±0.000	2.391	0.038	1	2
Br2	Bromine diatomic	rBrBr	2.281		2.319	0.038	1	2
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.668	0.040	1	2
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.099	0.040	1	3
ClO	Monochlorine monoxide	rClO	1.596	±0.001	1.636	0.040	1	2
AlNC	Aluminum isocyanide	rAlN	1.855	±0.005	1.895	0.040	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.177	0.040	1	2
SF	Monosulfur monofluoride	rSF	1.599		1.643	0.043	1	2
Cl2	Chlorine diatomic	rClCl	1.988		2.033	0.045	1	2
HSiCl	Chlorosilylene	rSiCl	2.067	±0.003	2.113	0.046	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.626	0.047	1	2
SiCl	Clorosilylidyne	rSiCl	2.061	±0.000	2.108	0.047	1	2
AlF	Aluminum monofluoride	rAlF	1.654	±0.000	1.705	0.050	1	2
GaAs	Gallium arsenide	rGa#As	2.530	±0.020	2.581	0.051	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.347	0.052	1	2
SiH3F	monofluorosilane	rSiF	1.595		1.647	0.053	1	2
SiF2	Silicon difluoride	rFSi	1.590	±0.000	1.646	0.056	1	2
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.229	0.059	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.671	0.060	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.362	0.060	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.081	0.061	1	2
BrO	Bromine monoxide	rOBr	1.718		1.779	0.061	1	2
CaO	Calcium monoxide	rOCa	1.822		1.885	0.063	1	2
AlN	Aluminum nitride	rN#Al	1.786		1.851	0.065	1	2
NaLi	lithium sodium	rLiNa	2.889		2.968	0.079	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.680	0.086	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.398	0.299	1	2

185 molecules.