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	hartrees
Energy at 0K	-271.270771
Energy at 298.15K
HF Energy	-270.140122
Nuclear repulsion energy	239.968520

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.274
C2	0.000	0.000	0.070
C3	0.000	1.287	-0.732
C4	0.000	-1.287	-0.732
C5	0.000	2.537	0.134
C6	0.000	-2.537	0.134
H7	0.869	1.264	-1.393
H8	-0.869	1.264	-1.393
H9	-0.869	-1.264	-1.393
H10	0.869	-1.264	-1.393
H11	0.000	3.431	-0.486
H12	-0.876	2.560	0.777
H13	0.876	2.560	0.777
H14	0.000	-3.431	-0.486
H15	0.876	-2.560	0.777
H16	-0.876	-2.560	0.777

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2041	2.3831	2.3831	2.7814	2.7814	3.0770	3.0770	3.0770	3.0770	3.8559	2.7513	2.7513	3.8559	2.7513	2.7513
C2	1.2041		1.5161	1.5161	2.5378	2.5378	2.1201	2.1201	2.1201	2.1201	3.4756	2.7971	2.7971	3.4756	2.7971	2.7971
C3	2.3831	1.5161		2.5734	1.5209	3.9206	1.0922	1.0922	2.7750	2.7750	2.1583	2.1605	2.1605	4.7240	4.2244	4.2244
C4	2.3831	1.5161	2.5734		3.9206	1.5209	2.7750	2.7750	1.0922	1.0922	4.7240	4.2244	4.2244	2.1583	2.1605	2.1605
C5	2.7814	2.5378	1.5209	3.9206		5.0741	2.1696	2.1696	4.1880	4.1880	1.0878	1.0871	1.0871	6.0001	5.2121	5.2121
C6	2.7814	2.5378	3.9206	1.5209	5.0741		4.1880	4.1880	2.1696	2.1696	6.0001	5.2121	5.2121	1.0878	1.0871	1.0871
H7	3.0770	2.1201	1.0922	2.7750	2.1696	4.1880		1.7378	3.0685	2.5289	2.5044	3.0718	2.5281	4.8606	4.3979	4.7314
H8	3.0770	2.1201	1.0922	2.7750	2.1696	4.1880	1.7378		2.5289	3.0685	2.5044	2.5281	3.0718	4.8606	4.7314	4.3979
H9	3.0770	2.1201	2.7750	1.0922	4.1880	2.1696	3.0685	2.5289		1.7378	4.8606	4.3979	4.7314	2.5044	3.0718	2.5281
H10	3.0770	2.1201	2.7750	1.0922	4.1880	2.1696	2.5289	3.0685	1.7378		4.8606	4.7314	4.3979	2.5044	2.5281	3.0718
H11	3.8559	3.4756	2.1583	4.7240	1.0878	6.0001	2.5044	2.5044	4.8606	4.8606		1.7666	1.7666	6.8618	6.1854	6.1854
H12	2.7513	2.7971	2.1605	4.2244	1.0871	5.2121	3.0718	2.5281	4.3979	4.7314	1.7666		1.7520	6.1854	5.4123	5.1209
H13	2.7513	2.7971	2.1605	4.2244	1.0871	5.2121	2.5281	3.0718	4.7314	4.3979	1.7666	1.7520		6.1854	5.1209	5.4123
H14	3.8559	3.4756	4.7240	2.1583	6.0001	1.0878	4.8606	4.8606	2.5044	2.5044	6.8618	6.1854	6.1854		1.7666	1.7666
H15	2.7513	2.7971	4.2244	2.1605	5.2121	1.0871	4.3979	4.7314	3.0718	2.5281	6.1854	5.4123	5.1209	1.7666		1.7520
H16	2.7513	2.7971	4.2244	2.1605	5.2121	1.0871	4.7314	4.3979	2.5281	3.0718	6.1854	5.1209	5.4123	1.7666	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.928	O1	C2	C4	121.928
C2	C3	C5	113.366	C2	C3	H7	107.635
C2	C3	H8	107.635	C2	C4	C6	113.366
C2	C4	H9	107.635	C2	C4	H10	107.635
C3	C2	C4	116.144	C3	C5	H11	110.557
C3	C5	H12	110.772	C3	C5	H13	110.772
C4	C6	H14	110.557	C4	C6	H15	110.772
C4	C6	H16	110.772	C5	C3	H7	111.193
C5	C3	H8	111.193	C6	C4	H9	111.193
C6	C4	H10	111.193	H7	C3	H8	105.416
H9	C4	H10	105.416	H11	C5	H12	108.635
H11	C5	H13	108.635	H12	C5	H13	107.373
H14	C6	H15	108.635	H14	C6	H16	108.635
H15	C6	H16	107.373

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

using model chemistry: MP3/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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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: MP3/Def2TZVPP

States and conformations

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