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	hartrees
Energy at 0K	-271.418484
Energy at 298.15K
HF Energy	-270.130001
Nuclear repulsion energy	239.989704

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.065
C3	0.000	1.284	-0.735
C4	0.000	-1.284	-0.735
C5	0.000	2.528	0.133
C6	0.000	-2.528	0.133
H7	0.869	1.261	-1.395
H8	-0.869	1.261	-1.395
H9	-0.869	-1.261	-1.395
H10	0.869	-1.261	-1.395
H11	0.000	3.426	-0.481
H12	-0.875	2.546	0.776
H13	0.875	2.546	0.776
H14	0.000	-3.426	-0.481
H15	0.875	-2.546	0.776
H16	-0.875	-2.546	0.776

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2191	2.3933	2.3933	2.7782	2.7782	3.0869	3.0869	3.0869	3.0869	3.8542	2.7394	2.7394	3.8542	2.7394	2.7394
C2	1.2191		1.5132	1.5132	2.5290	2.5290	2.1169	2.1169	2.1169	2.1169	3.4693	2.7842	2.7842	3.4693	2.7842	2.7842
C3	2.3933	1.5132		2.5681	1.5168	3.9097	1.0919	1.0919	2.7697	2.7697	2.1569	2.1547	2.1547	4.7168	4.2092	4.2092
C4	2.3933	1.5132	2.5681		3.9097	1.5168	2.7697	2.7697	1.0919	1.0919	4.7168	4.2092	4.2092	2.1569	2.1547	2.1547
C5	2.7782	2.5290	1.5168	3.9097		5.0563	2.1668	2.1668	4.1775	4.1775	1.0875	1.0869	1.0869	5.9856	5.1888	5.1888
C6	2.7782	2.5290	3.9097	1.5168	5.0563		4.1775	4.1775	2.1668	2.1668	5.9856	5.1888	5.1888	1.0875	1.0869	1.0869
H7	3.0869	2.1169	1.0919	2.7697	2.1668	4.1775		1.7389	3.0641	2.5229	2.5054	3.0677	2.5231	4.8542	4.3830	4.7175
H8	3.0869	2.1169	1.0919	2.7697	2.1668	4.1775	1.7389		2.5229	3.0641	2.5054	2.5231	3.0677	4.8542	4.7175	4.3830
H9	3.0869	2.1169	2.7697	1.0919	4.1775	2.1668	3.0641	2.5229		1.7389	4.8542	4.3830	4.7175	2.5054	3.0677	2.5231
H10	3.0869	2.1169	2.7697	1.0919	4.1775	2.1668	2.5229	3.0641	1.7389		4.8542	4.7175	4.3830	2.5054	2.5231	3.0677
H11	3.8542	3.4693	2.1569	4.7168	1.0875	5.9856	2.5054	2.5054	4.8542	4.8542		1.7672	1.7672	6.8519	6.1650	6.1650
H12	2.7394	2.7842	2.1547	4.2092	1.0869	5.1888	3.0677	2.5231	4.3830	4.7175	1.7672		1.7509	6.1650	5.3838	5.0911
H13	2.7394	2.7842	2.1547	4.2092	1.0869	5.1888	2.5231	3.0677	4.7175	4.3830	1.7672	1.7509		6.1650	5.0911	5.3838
H14	3.8542	3.4693	4.7168	2.1569	5.9856	1.0875	4.8542	4.8542	2.5054	2.5054	6.8519	6.1650	6.1650		1.7672	1.7672
H15	2.7394	2.7842	4.2092	2.1547	5.1888	1.0869	4.3830	4.7175	3.0677	2.5231	6.1650	5.3838	5.0911	1.7672		1.7509
H16	2.7394	2.7842	4.2092	2.1547	5.1888	1.0869	4.7175	4.3830	2.5231	3.0677	6.1650	5.0911	5.3838	1.7672	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.943	O1	C2	C4	121.943
C2	C3	C5	113.161	C2	C3	H7	107.597
C2	C3	H8	107.597	C2	C4	C6	113.161
C2	C4	H9	107.597	C2	C4	H10	107.597
C3	C2	C4	116.115	C3	C5	H11	110.747
C3	C5	H12	110.614	C3	C5	H13	110.614
C4	C6	H14	110.747	C4	C6	H15	110.614
C4	C6	H16	110.614	C5	C3	H7	111.278
C5	C3	H8	111.278	C6	C4	H9	111.278
C6	C4	H10	111.278	H7	C3	H8	105.546
H9	C4	H10	105.546	H11	C5	H12	108.729
H11	C5	H13	108.729	H12	C5	H13	107.311
H14	C6	H15	108.729	H14	C6	H16	108.729
H15	C6	H16	107.311

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

using model chemistry: MP4=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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