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	hartrees
Energy at 0K	-271.032444
Energy at 298.15K
HF Energy	-270.127503
Nuclear repulsion energy	241.119725

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.268
C2	0.000	0.000	0.074
C3	0.000	1.281	-0.726
C4	0.000	-1.281	-0.726
C5	0.000	2.529	0.130
C6	0.000	-2.529	0.130
H7	0.864	1.257	-1.383
H8	-0.864	1.257	-1.383
H9	-0.864	-1.257	-1.383
H10	0.864	-1.257	-1.383
H11	0.000	3.415	-0.491
H12	-0.871	2.559	0.769
H13	0.871	2.559	0.769
H14	0.000	-3.415	-0.491
H15	0.871	-2.559	0.769
H16	-0.871	-2.559	0.769

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.1941	2.3696	2.3696	2.7732	2.7732	3.0586	3.0586	3.0586	3.0586	3.8411	2.7484	2.7484	3.8411	2.7484	2.7484
C2	1.1941		1.5099	1.5099	2.5298	2.5298	2.1096	2.1096	2.1096	2.1096	3.4610	2.7908	2.7908	3.4610	2.7908	2.7908
C3	2.3696	1.5099		2.5616	1.5137	3.9049	1.0860	1.0860	2.7606	2.7606	2.1466	2.1509	2.1509	4.7012	4.2112	4.2112
C4	2.3696	1.5099	2.5616		3.9049	1.5137	2.7606	2.7606	1.0860	1.0860	4.7012	4.2112	4.2112	2.1466	2.1509	2.1509
C5	2.7732	2.5298	1.5137	3.9049		5.0583	2.1574	2.1574	4.1683	4.1683	1.0818	1.0807	1.0807	5.9761	5.2011	5.2011
C6	2.7732	2.5298	3.9049	1.5137	5.0583		4.1683	4.1683	2.1574	2.1574	5.9761	5.2011	5.2011	1.0818	1.0807	1.0807
H7	3.0586	2.1096	1.0860	2.7606	2.1574	4.1683		1.7283	3.0514	2.5147	2.4891	3.0556	2.5150	4.8342	4.3810	4.7122
H8	3.0586	2.1096	1.0860	2.7606	2.1574	4.1683	1.7283		2.5147	3.0514	2.4891	2.5150	3.0556	4.8342	4.7122	4.3810
H9	3.0586	2.1096	2.7606	1.0860	4.1683	2.1574	3.0514	2.5147		1.7283	4.8342	4.3810	4.7122	2.4891	3.0556	2.5150
H10	3.0586	2.1096	2.7606	1.0860	4.1683	2.1574	2.5147	3.0514	1.7283		4.8342	4.7122	4.3810	2.4891	2.5150	3.0556
H11	3.8411	3.4610	2.1466	4.7012	1.0818	5.9761	2.4891	2.4891	4.8342	4.8342		1.7551	1.7551	6.8292	6.1665	6.1665
H12	2.7484	2.7908	2.1509	4.2112	1.0807	5.2011	3.0556	2.5150	4.3810	4.7122	1.7551		1.7422	6.1665	5.4055	5.1171
H13	2.7484	2.7908	2.1509	4.2112	1.0807	5.2011	2.5150	3.0556	4.7122	4.3810	1.7551	1.7422		6.1665	5.1171	5.4055
H14	3.8411	3.4610	4.7012	2.1466	5.9761	1.0818	4.8342	4.8342	2.4891	2.4891	6.8292	6.1665	6.1665		1.7551	1.7551
H15	2.7484	2.7908	4.2112	2.1509	5.2011	1.0807	4.3810	4.7122	3.0556	2.5150	6.1665	5.4055	5.1171	1.7551		1.7422
H16	2.7484	2.7908	4.2112	2.1509	5.2011	1.0807	4.7122	4.3810	2.5150	3.0556	6.1665	5.1171	5.4055	1.7551	1.7422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.976	O1	C2	C4	121.976
C2	C3	C5	113.583	C2	C3	H7	107.591
C2	C3	H8	107.591	C2	C4	C6	113.583
C2	C4	H9	107.591	C2	C4	H10	107.591
C3	C2	C4	116.048	C3	C5	H11	110.493
C3	C5	H12	110.904	C3	C5	H13	110.904
C4	C6	H14	110.493	C4	C6	H15	110.904
C4	C6	H16	110.904	C5	C3	H7	111.106
C5	C3	H8	111.106	C6	C4	H9	111.106
C6	C4	H10	111.106	H7	C3	H8	105.452
H9	C4	H10	105.452	H11	C5	H12	108.506
H11	C5	H13	108.506	H12	C5	H13	107.425
H14	C6	H15	108.506	H14	C6	H16	108.506
H15	C6	H16	107.425

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

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

States and conformations

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