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	hartrees
Energy at 0K	-271.447120
Energy at 298.15K
HF Energy	-270.125927
Nuclear repulsion energy	239.551536

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.067
C3	0.000	1.288	-0.735
C4	0.000	-1.288	-0.735
C5	0.000	2.535	0.134
C6	0.000	-2.535	0.134
H7	0.872	1.265	-1.399
H8	-0.872	1.265	-1.399
H9	-0.872	-1.265	-1.399
H10	0.872	-1.265	-1.399
H11	0.000	3.435	-0.483
H12	-0.878	2.556	0.779
H13	0.878	2.556	0.779
H14	0.000	-3.435	-0.483
H15	0.878	-2.556	0.779
H16	-0.878	-2.556	0.779

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2138	2.3926	2.3926	2.7829	2.7829	3.0890	3.0890	3.0890	3.0890	3.8611	2.7491	2.7491	3.8611	2.7491	2.7491
C2	1.2138		1.5174	1.5174	2.5363	2.5363	2.1235	2.1235	2.1235	2.1235	3.4784	2.7951	2.7951	3.4784	2.7951	2.7951
C3	2.3926	1.5174		2.5755	1.5206	3.9207	1.0958	1.0958	2.7777	2.7777	2.1617	2.1620	2.1620	4.7291	4.2240	4.2240
C4	2.3926	1.5174	2.5755		3.9207	1.5206	2.7777	2.7777	1.0958	1.0958	4.7291	4.2240	4.2240	2.1617	2.1620	2.1620
C5	2.7829	2.5363	1.5206	3.9207		5.0708	2.1734	2.1734	4.1894	4.1894	1.0904	1.0898	1.0898	6.0018	5.2071	5.2071
C6	2.7829	2.5363	3.9207	1.5206	5.0708		4.1894	4.1894	2.1734	2.1734	6.0018	5.2071	5.2071	1.0904	1.0898	1.0898
H7	3.0890	2.1235	1.0958	2.7777	2.1734	4.1894		1.7435	3.0722	2.5296	2.5114	3.0780	2.5323	4.8665	4.3984	4.7336
H8	3.0890	2.1235	1.0958	2.7777	2.1734	4.1894	1.7435		2.5296	3.0722	2.5114	2.5323	3.0780	4.8665	4.7336	4.3984
H9	3.0890	2.1235	2.7777	1.0958	4.1894	2.1734	3.0722	2.5296		1.7435	4.8665	4.3984	4.7336	2.5114	3.0780	2.5323
H10	3.0890	2.1235	2.7777	1.0958	4.1894	2.1734	2.5296	3.0722	1.7435		4.8665	4.7336	4.3984	2.5114	2.5323	3.0780
H11	3.8611	3.4784	2.1617	4.7291	1.0904	6.0018	2.5114	2.5114	4.8665	4.8665		1.7706	1.7706	6.8692	6.1851	6.1851
H12	2.7491	2.7951	2.1620	4.2240	1.0898	5.2071	3.0780	2.5323	4.3984	4.7336	1.7706		1.7558	6.1851	5.4059	5.1128
H13	2.7491	2.7951	2.1620	4.2240	1.0898	5.2071	2.5323	3.0780	4.7336	4.3984	1.7706	1.7558		6.1851	5.1128	5.4059
H14	3.8611	3.4784	4.7291	2.1617	6.0018	1.0904	4.8665	4.8665	2.5114	2.5114	6.8692	6.1851	6.1851		1.7706	1.7706
H15	2.7491	2.7951	4.2240	2.1620	5.2071	1.0898	4.3984	4.7336	3.0780	2.5323	6.1851	5.4059	5.1128	1.7706		1.7558
H16	2.7491	2.7951	4.2240	2.1620	5.2071	1.0898	4.7336	4.3984	2.5323	3.0780	6.1851	5.1128	5.4059	1.7706	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.936	O1	C2	C4	121.936
C2	C3	C5	113.199	C2	C3	H7	107.610
C2	C3	H8	107.610	C2	C4	C6	113.199
C2	C4	H9	107.610	C2	C4	H10	107.610
C3	C2	C4	116.128	C3	C5	H11	110.687
C3	C5	H12	110.752	C3	C5	H13	110.752
C4	C6	H14	110.687	C4	C6	H15	110.752
C4	C6	H16	110.752	C5	C3	H7	111.304
C5	C3	H8	111.304	C6	C4	H9	111.304
C6	C4	H10	111.304	H7	C3	H8	105.416
H9	C4	H10	105.416	H11	C5	H12	108.609
H11	C5	H13	108.609	H12	C5	H13	107.330
H14	C6	H15	108.609	H14	C6	H16	108.609
H15	C6	H16	107.330

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)