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/6-31G

Species	Name	Bond type	Bond Length (Å)
			Experimental	unc.	Calculated	Difference	atom1	atom2
C4H10O	Methyl propyl ether	rCC	1.530		1.101	-0.429	5	13
HeH+	Helium hydride cation	rHHe	0.790		0.768	-0.022	1	2
NO	Nitric oxide	rN=O	1.154	±0.000	1.135	-0.019	1	2
CN	Cyano radical	rC#N	1.172		1.153	-0.019	1	2
C2H	Ethynyl radical	rC#C	1.217		1.199	-0.018	1	2
CH3CH2CH2CH3	Butane	rCH	1.117		1.104	-0.013	1	5
LiOH	lithium hydroxide	rOH	0.969		0.959	-0.010	1	3
CH3CHO	Acetaldehyde	rCH	1.114		1.105	-0.009	1	4
CH3CH2CHO	Propanal	rCH	1.115		1.106	-0.009	3	10
SiP	Silicon monophosphide	rSiP	2.078	±0.002	2.068	-0.009	1	2
CH2NH	Methanimine	rCH	1.103		1.098	-0.005	1	3
CH3CH2CHO	Propanal	rCH	1.103		1.098	-0.005	1	6
NH3BF3	Amminetrifluoroboron	rBN	1.673		1.668	-0.005	1	2
B2H6	Diborane	rBH	1.200		1.196	-0.004	1	5
CH3NH2	methyl amine	rNH	1.018	±0.001	1.014	-0.004	2	6
CO+	carbon monoxide cation	rC=O	1.115	±0.000	1.114	-0.002	1	2
NH4+	ammonium cation	rHN	1.029	±0.000	1.028	-0.001	1	2
CH3CH2CHO	Propanal	rCH	1.105		1.105	0.000	2	8
CH2Cl2	Methylene chloride	rCH	1.085	±0.002	1.086	0.001	1	2
CH2CO	Ketene	rCH	1.083		1.084	0.002	1	4
CH3CH2CHO	Propanal	rCH	1.096		1.099	0.003	1	5
CH3NO	nitrosomethane	rCH	1.094		1.097	0.003	1	4
CH3CHS	Thioacetaldehyde	rCH	1.089		1.092	0.003	1	4
CH3CCH	propyne	rCH	1.096		1.100	0.004	1	5
C3H4	cyclopropene	rCH	1.088		1.092	0.004	1	6
B2H6	Diborane	rBH	1.320		1.324	0.004	1	3
CH3CHS	Thioacetaldehyde	rCH	1.098		1.103	0.005	2	6
C2H2ClF	1-chloro-1-fluoroethylene	rCH	1.082	±0.001	1.087	0.005	2	5
CH3CHFCH3	2-Fluoropropane	rCH	1.093	±0.006	1.098	0.005	4	8
CH3CH2SH	ethanethiol	rCH	1.095		1.100	0.005	1	4
CH3CHFCH3	2-Fluoropropane	rCH	1.094	±0.005	1.099	0.005	4	10
CH3CH2SH	ethanethiol	rCH	1.090		1.095	0.005	2	7
CH3NO	nitrosomethane	rCH	1.092		1.098	0.006	1	5
CH3NH2	methyl amine	rCN	1.471	±0.003	1.477	0.006	1	2
LiOH	lithium hydroxide	rLiO	1.582		1.588	0.006	1	2
CH3CHS	Thioacetaldehyde	rCH	1.090		1.096	0.006	2	5
C4H8	cyclobutane	rCH	1.093		1.100	0.006	1	5
C4H8	cyclobutane	rCH	1.091		1.098	0.007	1	6
C3H8	Propane	rCH	1.096		1.103	0.007	1	4
C3H4	cyclopropene	rCH	1.072		1.079	0.007	2	4
CH3CH2SH	ethanethiol	rCH	1.092		1.099	0.007	1	5
C2H2+	acetylene cation	rCH	1.077	±0.005	1.084	0.007	1	3
CH3CHFCH3	2-Fluoropropane	rCH	1.092		1.100	0.008	1	3
CH3Br	methyl bromide	rCH	1.082	±0.001	1.090	0.008	1	3
FO	Oxygen monofluoride	rFO	1.354		1.363	0.009	1	2
CH3CCH	propyne	rCH	1.060		1.069	0.009	3	4
C3F6	hexafluoropropene	rC=C	1.329	±0.003	1.339	0.010	1	2
CH4	Methane	rCH	1.087	±0.001	1.097	0.010	1	2
CH3CH2CHO	Propanal	rCC	1.509		1.519	0.010	2	3
C2H3	vinyl	rCH	1.085		1.095	0.010	2	4
CH3CHO	Acetaldehyde	rCH	1.086		1.096	0.010	2	5
HSe	Selenium monohydride	rSeH	1.475	±0.010	1.486	0.011	1	2
HOCl	hypochlorous acid	rOH	0.973	±0.002	0.984	0.011	1	2
NO+	nitric oxide cation	rN=O	1.066		1.077	0.012	1	2
CH3CHFCH3	2-Fluoropropane	rCH	1.088	±0.006	1.100	0.012	4	6
SCSe	Carbon sulfide selenide	rC=Se	1.695	±0.002	1.707	0.012	1	3
HBr+	hydrogen bromide cation	rHBr	1.448		1.461	0.013	1	2
HNCNH	diiminomethane	rC=N	1.224	±0.001	1.238	0.013	1	2
OCSe	Carbonyl selenide	rC=O	1.159		1.172	0.013	1	2
CH3NH2	methyl amine	rCH	1.093	±0.000	1.107	0.014	1	3
H2O	Water	rOH	0.958	±0.000	0.972	0.014	1	2
CH2CHCH2CH3	1-Butene	rCC	1.536		1.552	0.016	1	2
LiF	lithium fluoride	rLiF	1.564	±0.000	1.580	0.016	1	2
SiH2Cl2	dichlorosilane	rSiH	1.480	±0.015	1.496	0.016	1	2
N3	azide radical	rNN	1.181		1.198	0.017	1	2
CH3CH2CH2CH3	Butane	rCC	1.531		1.548	0.017	1	2
N2	Nitrogen diatomic	rN#N	1.098		1.115	0.017	1	2
BO	boron monoxide	rB=O	1.205		1.222	0.017	1	2
H2Se	Hydrogen selenide	rSeH	1.460		1.477	0.017	1	2
GeO	Germanium monoxide	rOGe	1.625		1.644	0.019	1	2
CH3CH2CHO	Propanal	rCC	1.523		1.542	0.019	1	2
LiNH2	lithium amide	rLiN	1.736	±0.003	1.755	0.019	1	2
C2H2+	acetylene cation	rC=C	1.253	±0.001	1.272	0.020	1	2
H2Cl+	dihydrogen monochloride cation	rHCl	1.321	±0.000	1.340	0.020	1	2
KrH+	Protonated Krypton	rHKr	1.421	±0.000	1.441	0.020	1	2
C2H	Ethynyl radical	rCH	1.047		1.067	0.020	1	3
OH	Hydroxyl radical	rOH	0.970		0.992	0.022	1	2
HS+	sulfur monohydride cation	rSH	1.374		1.397	0.023	1	2
CO	Carbon monoxide	rC#O	1.128	±0.000	1.151	0.023	1	2
C10H8	naphthalene	rC:C	1.410		1.435	0.025	2	3
HBr	hydrogen bromide	rHBr	1.414	±0.000	1.440	0.026	1	2
OCSe	Carbonyl selenide	rC=Se	1.709		1.736	0.027	1	3
SiH3Cl	chlorosilane	rSiH	1.475		1.502	0.027	1	3
CH2CHCH2CH3	1-Butene	rCC	1.493		1.521	0.028	2	3
BH	Boron monohydride	rBH	1.232		1.260	0.028	1	2
C4H6	Bicyclo[1.1.0]butane	rCC	1.497		1.526	0.029	1	2
C5H6	Propellane	rCC	1.525	±0.002	1.554	0.029	1	2
FNO2	Nitryl fluoride	rNF	1.467	±0.015	1.497	0.030	1	2
SiH4	Silane	rSiH	1.480	±0.000	1.510	0.030	1	2
C3O2	Carbon suboxide	rC=C	1.251		1.281	0.030	1	2
SiH2F2	difluorosilane	rSiH	1.462		1.492	0.031	1	4
GeH	germylidene	rGeH	1.588		1.619	0.031	1	2
CH2CO	Ketene	rC=O	1.162		1.193	0.031	2	3
SiH3+	Silyl cation	rSiH	1.460	±0.010	1.493	0.033	1	2
ArH+	Argon hydride cation	rArH	1.292	±0.000	1.328	0.036	1	2
NH2SH	Thiohydroxylamine	rSH	1.344	±0.029	1.380	0.036	2	3
FNO2	Nitryl fluoride	rN=O	1.180	±0.005	1.216	0.036	1	3
C3F6	hexafluoropropene	rCF	1.329	±0.003	1.366	0.037	1	4
HCl+	hydrogen chloride cation	rHCl	1.315		1.353	0.038	1	2
C3O2	Carbon suboxide	rC=O	1.146		1.185	0.039	2	4
OH-	hydroxide anion	rOH	0.964		1.006	0.042	1	2
SCSe	Carbon sulfide selenide	rC=S	1.553	±0.002	1.601	0.048	1	2
PH	phosphorus monohydride	rPH	1.422		1.471	0.049	1	2
NO-	nitric oxide anion	rN=O	1.258	±0.010	1.307	0.049	1	2
MgH	magnesium monohydride	rMgH	1.730		1.781	0.051	1	2
SiH+	silicon monohydride cation	rSiH	1.504		1.558	0.054	1	2
GeF+	Germanium monofluoride cation	rFGe	1.665	±0.000	1.721	0.056	1	2
NSe	Nitrogen monoselenide	rN=Se	1.652		1.710	0.058	1	2
HS-	mercapto anion	rSH	1.343		1.402	0.058	1	2
H2CS	Thioformaldehyde	rC=S	1.611		1.670	0.059	1	2
C5H6	Propellane	rCC	1.596	±0.005	1.656	0.060	2	5
LiBr	Lithium Bromide	rLiBr	2.170	±0.000	2.231	0.060	1	2
SeO	Selenium monoxide	rSeO	1.639	±0.001	1.703	0.064	1	2
SeO2	Selenium dioxide	rSeO	1.607	±0.001	1.674	0.067	1	2
CH3CSNH2	Ethanethioamide	rC=S	1.647	±0.002	1.715	0.068	1	2
GeS	Germanium monosulfide	rS=Ge	2.012	±0.000	2.081	0.069	1	2
CF	Fluoromethylidyne	rCF	1.276		1.352	0.076	1	2
CH3Br	methyl bromide	rCBr	1.934	±0.000	2.011	0.077	1	2
He2+	helium diatomic cation	rHeHe	1.081	±0.001	1.158	0.077	1	2
F2	Fluorine diatomic	rFF	1.412		1.497	0.085	1	2
C2H6O2S	Dimethyl sulfone	rCS	1.777	±0.006	1.869	0.092	1	4
TiCl	Titanium Monochloride	rClTi	2.265	±0.000	2.357	0.093	1	2
CH2Cl2	Methylene chloride	rCCl	1.767	±0.002	1.862	0.095	1	4
PO	Phosphorus monoxide	rP=O	1.476		1.581	0.105	1	2
BrF	Bromine monofluoride	rFBr	1.759	±0.000	1.864	0.105	1	2
OPCl	Phosphorus oxychloride	rP=O	1.462	±0.011	1.568	0.106	1	2
SiF	silicon monofluoride	rSiF	1.604		1.713	0.109	1	2
LiCl	lithium chloride	rLiCl	2.021	±0.000	2.130	0.109	1	2
SO+	sulfur monoxide cation	rO=S	1.424		1.539	0.115	1	2
SF4	Sulfur tetrafluoride	rSF	1.646	±0.003	1.773	0.127	1	2
PF2	Phosphorus difluoride	rPF	1.579		1.709	0.129	1	2
AlBr	Aluminum monobromide	rAlBr	2.295		2.427	0.132	1	2
SiBr+	Silicon monobromide cation	rSiBr	2.095	±0.000	2.233	0.138	1	2
KH	Potassium hydride	rKH	2.243	±0.001	2.388	0.145	1	2
HOCl	hypochlorous acid	rClO	1.697	±0.001	1.847	0.150	1	3
CrH	Chromium hydride	rHCr	1.655	±0.001	1.805	0.150	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.596	±0.003	1.747	0.151	1	3
ClF	Chlorine monofluoride	rFCl	1.628	±0.000	1.780	0.151	1	2
NCl	nitrogen monochloride	rNCl	1.611	±0.000	1.774	0.163	1	2
SiH2Cl2	dichlorosilane	rSiCl	2.033	±0.003	2.196	0.163	1	4
SiH3Cl	chlorosilane	rSiCl	2.051		2.218	0.167	1	2
CFCl	chlorofluoromethylene	rCCl	1.714		1.887	0.173	1	3
As4	Arsenic tetramer	rAsAs	2.435		2.613	0.178	1	2
SF4	Sulfur tetrafluoride	rSF	1.545	±0.003	1.726	0.181	1	4
ClOF3	Chlorine trifluoride oxide	rFCl	1.713	±0.003	1.898	0.185	1	4
PS	phosphorus sulfide	rP=S	1.900		2.086	0.186	1	2
CaC	Calcium monocarbide	rC#Ca	2.302		2.489	0.188	1	2
SCl	sulfur monochloride	rSCl	1.975		2.168	0.193	1	2
S2	Sulfur diatomic	rS=S	1.889		2.083	0.194	1	2
SOF4	Sulfur tetrafluoride oxide	rFS	1.539	±0.003	1.735	0.196	1	5
OPCl	Phosphorus oxychloride	rPCl	2.059	±0.004	2.273	0.215	1	3
Br2	Bromine diatomic	rBrBr	2.281		2.497	0.216	1	2
C2H6O2S	Dimethyl sulfone	rS=O	1.431	±0.004	1.654	0.223	1	2
BrCl	Bromine monochloride	rClBr	2.136	±0.000	2.368	0.232	1	2
CaBr	Calcium monobromide	rCaBr	2.594	±0.000	2.839	0.245	1	2
ClOF3	Chlorine trifluoride oxide	rFCl	1.603	±0.004	1.855	0.252	1	3
Cl2+	chlorine diatomic cation	rClCl	1.892		2.183	0.291	1	2
CaO	Calcium monoxide	rOCa	1.822		2.122	0.300	1	2
C4H10O	Methyl propyl ether	rCH	1.099		1.457	0.358	1	2

159 molecules.