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	hartrees
Energy at 0K	-271.445987
Energy at 298.15K
HF Energy	-270.126011
Nuclear repulsion energy	239.582034

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.068
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	-1.398
H8	-0.872	1.265	-1.398
H9	-0.872	-1.265	-1.398
H10	0.872	-1.265	-1.398
H11	0.000	3.434	-0.484
H12	-0.878	2.557	0.779
H13	0.878	2.557	0.779
H14	0.000	-3.434	-0.484
H15	0.878	-2.557	0.779
H16	-0.878	-2.557	0.779

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2132	2.3919	2.3919	2.7828	2.7828	3.0881	3.0881	3.0881	3.0881	3.8609	2.7500	2.7500	3.8609	2.7500	2.7500
C2	1.2132		1.5172	1.5172	2.5363	2.5363	2.1233	2.1233	2.1233	2.1233	3.4780	2.7958	2.7958	3.4780	2.7958	2.7958
C3	2.3919	1.5172		2.5752	1.5205	3.9205	1.0956	1.0956	2.7775	2.7775	2.1611	2.1620	2.1620	4.7283	4.2244	4.2244
C4	2.3919	1.5172	2.5752		3.9205	1.5205	2.7775	2.7775	1.0956	1.0956	4.7283	4.2244	4.2244	2.1611	2.1620	2.1620
C5	2.7828	2.5363	1.5205	3.9205		5.0709	2.1729	2.1729	4.1891	4.1891	1.0903	1.0897	1.0897	6.0014	5.2080	5.2080
C6	2.7828	2.5363	3.9205	1.5205	5.0709		4.1891	4.1891	2.1729	2.1729	6.0014	5.2080	5.2080	1.0903	1.0897	1.0897
H7	3.0881	2.1233	1.0956	2.7775	2.1729	4.1891		1.7437	3.0723	2.5296	2.5103	3.0775	2.5317	4.8657	4.3986	4.7338
H8	3.0881	2.1233	1.0956	2.7775	2.1729	4.1891	1.7437		2.5296	3.0723	2.5103	2.5317	3.0775	4.8657	4.7338	4.3986
H9	3.0881	2.1233	2.7775	1.0956	4.1891	2.1729	3.0723	2.5296		1.7437	4.8657	4.3986	4.7338	2.5103	3.0775	2.5317
H10	3.0881	2.1233	2.7775	1.0956	4.1891	2.1729	2.5296	3.0723	1.7437		4.8657	4.7338	4.3986	2.5103	2.5317	3.0775
H11	3.8609	3.4780	2.1611	4.7283	1.0903	6.0014	2.5103	2.5103	4.8657	4.8657		1.7702	1.7702	6.8681	6.1856	6.1856
H12	2.7500	2.7958	2.1620	4.2244	1.0897	5.2080	3.0775	2.5317	4.3986	4.7338	1.7702		1.7559	6.1856	5.4076	5.1146
H13	2.7500	2.7958	2.1620	4.2244	1.0897	5.2080	2.5317	3.0775	4.7338	4.3986	1.7702	1.7559		6.1856	5.1146	5.4076
H14	3.8609	3.4780	4.7283	2.1611	6.0014	1.0903	4.8657	4.8657	2.5103	2.5103	6.8681	6.1856	6.1856		1.7702	1.7702
H15	2.7500	2.7958	4.2244	2.1620	5.2080	1.0897	4.3986	4.7338	3.0775	2.5317	6.1856	5.4076	5.1146	1.7702		1.7559
H16	2.7500	2.7958	4.2244	2.1620	5.2080	1.0897	4.7338	4.3986	2.5317	3.0775	6.1856	5.1146	5.4076	1.7702	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.937	O1	C2	C4	121.937
C2	C3	C5	113.220	C2	C3	H7	107.609
C2	C3	H8	107.609	C2	C4	C6	113.220
C2	C4	H9	107.609	C2	C4	H10	107.609
C3	C2	C4	116.127	C3	C5	H11	110.658
C3	C5	H12	110.773	C3	C5	H13	110.773
C4	C6	H14	110.658	C4	C6	H15	110.773
C4	C6	H16	110.773	C5	C3	H7	111.277
C5	C3	H8	111.277	C6	C4	H9	111.277
C6	C4	H10	111.277	H7	C3	H8	105.452
H9	C4	H10	105.452	H11	C5	H12	108.587
H11	C5	H13	108.587	H12	C5	H13	107.360
H14	C6	H15	108.587	H14	C6	H16	108.587
H15	C6	H16	107.360

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

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

States and conformations

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