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	hartrees
Energy at 0K	-271.395271
Energy at 298.15K
HF Energy	-270.139934
Nuclear repulsion energy	240.062364

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.278
C2	0.000	0.000	0.070
C3	0.000	1.285	-0.732
C4	0.000	-1.285	-0.732
C5	0.000	2.534	0.132
C6	0.000	-2.534	0.132
H7	0.869	1.263	-1.392
H8	-0.869	1.263	-1.392
H9	-0.869	-1.263	-1.392
H10	0.869	-1.263	-1.392
H11	0.000	3.427	-0.489
H12	-0.876	2.558	0.775
H13	0.876	2.558	0.775
H14	0.000	-3.427	-0.489
H15	0.876	-2.558	0.775
H16	-0.876	-2.558	0.775

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2076	2.3850	2.3850	2.7811	2.7811	3.0783	3.0783	3.0783	3.0783	3.8554	2.7505	2.7505	3.8554	2.7505	2.7505
C2	1.2076		1.5146	1.5146	2.5350	2.5350	2.1182	2.1182	2.1182	2.1182	3.4723	2.7946	2.7946	3.4723	2.7946	2.7946
C3	2.3850	1.5146		2.5705	1.5186	3.9159	1.0916	1.0916	2.7719	2.7719	2.1556	2.1581	2.1581	4.7186	4.2202	4.2202
C4	2.3850	1.5146	2.5705		3.9159	1.5186	2.7719	2.7719	1.0916	1.0916	4.7186	4.2202	4.2202	2.1556	2.1581	2.1581
C5	2.7811	2.5350	1.5186	3.9159		5.0686	2.1668	2.1668	4.1828	4.1828	1.0874	1.0866	1.0866	5.9936	5.2073	5.2073
C6	2.7811	2.5350	3.9159	1.5186	5.0686		4.1828	4.1828	2.1668	2.1668	5.9936	5.2073	5.2073	1.0874	1.0866	1.0866
H7	3.0783	2.1182	1.0916	2.7719	2.1668	4.1828		1.7377	3.0656	2.5256	2.5011	3.0689	2.5247	4.8545	4.3929	4.7266
H8	3.0783	2.1182	1.0916	2.7719	2.1668	4.1828	1.7377		2.5256	3.0656	2.5011	2.5247	3.0689	4.8545	4.7266	4.3929
H9	3.0783	2.1182	2.7719	1.0916	4.1828	2.1668	3.0656	2.5256		1.7377	4.8545	4.3929	4.7266	2.5011	3.0689	2.5247
H10	3.0783	2.1182	2.7719	1.0916	4.1828	2.1668	2.5256	3.0656	1.7377		4.8545	4.7266	4.3929	2.5011	2.5247	3.0689
H11	3.8554	3.4723	2.1556	4.7186	1.0874	5.9936	2.5011	2.5011	4.8545	4.8545		1.7657	1.7657	6.8542	6.1798	6.1798
H12	2.7505	2.7946	2.1581	4.2202	1.0866	5.2073	3.0689	2.5247	4.3929	4.7266	1.7657		1.7515	6.1798	5.4084	5.1169
H13	2.7505	2.7946	2.1581	4.2202	1.0866	5.2073	2.5247	3.0689	4.7266	4.3929	1.7657	1.7515		6.1798	5.1169	5.4084
H14	3.8554	3.4723	4.7186	2.1556	5.9936	1.0874	4.8545	4.8545	2.5011	2.5011	6.8542	6.1798	6.1798		1.7657	1.7657
H15	2.7505	2.7946	4.2202	2.1581	5.2073	1.0866	4.3929	4.7266	3.0689	2.5247	6.1798	5.4084	5.1169	1.7657		1.7515
H16	2.7505	2.7946	4.2202	2.1581	5.2073	1.0866	4.7266	4.3929	2.5247	3.0689	6.1798	5.1169	5.4084	1.7657	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.947	O1	C2	C4	121.947
C2	C3	C5	113.389	C2	C3	H7	107.620
C2	C3	H8	107.620	C2	C4	C6	113.389
C2	C4	H9	107.620	C2	C4	H10	107.620
C3	C2	C4	116.105	C3	C5	H11	110.530
C3	C5	H12	110.776	C3	C5	H13	110.776
C4	C6	H14	110.530	C4	C6	H15	110.776
C4	C6	H16	110.776	C5	C3	H7	111.165
C5	C3	H8	111.165	C6	C4	H9	111.165
C6	C4	H10	111.165	H7	C3	H8	105.483
H9	C4	H10	105.483	H11	C5	H12	108.624
H11	C5	H13	108.624	H12	C5	H13	107.415
H14	C6	H15	108.624	H14	C6	H16	108.624
H15	C6	H16	107.415

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

using model chemistry: CCSD=FULL/Def2TZVPP

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: CCSD=FULL/Def2TZVPP

States and conformations

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