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	hartrees
Energy at 0K	-271.451294
Energy at 298.15K
HF Energy	-270.125349
Nuclear repulsion energy	239.377289

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.287
C2	0.000	0.000	0.067
C3	0.000	1.288	-0.736
C4	0.000	-1.288	-0.736
C5	0.000	2.535	0.133
C6	0.000	-2.535	0.133
H7	0.872	1.264	-1.400
H8	-0.872	1.264	-1.400
H9	-0.872	-1.264	-1.400
H10	0.872	-1.264	-1.400
H11	0.000	3.435	-0.483
H12	-0.878	2.556	0.778
H13	0.878	2.556	0.778
H14	0.000	-3.435	-0.483
H15	0.878	-2.556	0.778
H16	-0.878	-2.556	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2195	2.3980	2.3980	2.7853	2.7853	3.0944	3.0944	3.0944	3.0944	3.8638	2.7504	2.7504	3.8638	2.7504	2.7504
C2	1.2195		1.5178	1.5178	2.5360	2.5360	2.1239	2.1239	2.1239	2.1239	3.4784	2.7949	2.7949	3.4784	2.7949	2.7949
C3	2.3980	1.5178		2.5755	1.5204	3.9204	1.0959	1.0959	2.7774	2.7774	2.1617	2.1619	2.1619	4.7290	4.2240	4.2240
C4	2.3980	1.5178	2.5755		3.9204	1.5204	2.7774	2.7774	1.0959	1.0959	4.7290	4.2240	4.2240	2.1617	2.1619	2.1619
C5	2.7853	2.5360	1.5204	3.9204		5.0702	2.1734	2.1734	4.1888	4.1888	1.0903	1.0897	1.0897	6.0014	5.2068	5.2068
C6	2.7853	2.5360	3.9204	1.5204	5.0702		4.1888	4.1888	2.1734	2.1734	6.0014	5.2068	5.2068	1.0903	1.0897	1.0897
H7	3.0944	2.1239	1.0959	2.7774	2.1734	4.1888		1.7441	3.0720	2.5289	2.5118	3.0780	2.5322	4.8663	4.3979	4.7333
H8	3.0944	2.1239	1.0959	2.7774	2.1734	4.1888	1.7441		2.5289	3.0720	2.5118	2.5322	3.0780	4.8663	4.7333	4.3979
H9	3.0944	2.1239	2.7774	1.0959	4.1888	2.1734	3.0720	2.5289		1.7441	4.8663	4.3979	4.7333	2.5118	3.0780	2.5322
H10	3.0944	2.1239	2.7774	1.0959	4.1888	2.1734	2.5289	3.0720	1.7441		4.8663	4.7333	4.3979	2.5118	2.5322	3.0780
H11	3.8638	3.4784	2.1617	4.7290	1.0903	6.0014	2.5118	2.5118	4.8663	4.8663		1.7701	1.7701	6.8691	6.1850	6.1850
H12	2.7504	2.7949	2.1619	4.2240	1.0897	5.2068	3.0780	2.5322	4.3979	4.7333	1.7701		1.7559	6.1850	5.4060	5.1129
H13	2.7504	2.7949	2.1619	4.2240	1.0897	5.2068	2.5322	3.0780	4.7333	4.3979	1.7701	1.7559		6.1850	5.1129	5.4060
H14	3.8638	3.4784	4.7290	2.1617	6.0014	1.0903	4.8663	4.8663	2.5118	2.5118	6.8691	6.1850	6.1850		1.7701	1.7701
H15	2.7504	2.7949	4.2240	2.1619	5.2068	1.0897	4.3979	4.7333	3.0780	2.5322	6.1850	5.4060	5.1129	1.7701		1.7559
H16	2.7504	2.7949	4.2240	2.1619	5.2068	1.0897	4.7333	4.3979	2.5322	3.0780	6.1850	5.1129	5.4060	1.7701	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.962	O1	C2	C4	121.962
C2	C3	C5	113.168	C2	C3	H7	107.602
C2	C3	H8	107.602	C2	C4	C6	113.168
C2	C4	H9	107.602	C2	C4	H10	107.602
C3	C2	C4	116.077	C3	C5	H11	110.711
C3	C5	H12	110.765	C3	C5	H13	110.765
C4	C6	H14	110.711	C4	C6	H15	110.765
C4	C6	H16	110.765	C5	C3	H7	111.315
C5	C3	H8	111.315	C6	C4	H9	111.315
C6	C4	H10	111.315	H7	C3	H8	105.444
H9	C4	H10	105.444	H11	C5	H12	108.573
H11	C5	H13	108.573	H12	C5	H13	107.349
H14	C6	H15	108.573	H14	C6	H16	108.573
H15	C6	H16	107.349

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

using model chemistry: MP4=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: MP4=FULL/6-311+G(3df,2p)

States and conformations

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