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	hartrees
Energy at 0K	-271.061649
Energy at 298.15K
HF Energy	-270.066030
Nuclear repulsion energy	238.058765

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.068
C3	0.000	1.296	-0.736
C4	0.000	-1.296	-0.736
C5	0.000	2.555	0.134
C6	0.000	-2.555	0.134
H7	0.879	1.273	-1.404
H8	-0.879	1.273	-1.404
H9	-0.879	-1.273	-1.404
H10	0.879	-1.273	-1.404
H11	0.000	3.458	-0.495
H12	-0.887	2.580	0.784
H13	0.887	2.580	0.784
H14	0.000	-3.458	-0.495
H15	0.887	-2.580	0.784
H16	-0.887	-2.580	0.784

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2165	2.4004	2.4004	2.8022	2.8022	3.1019	3.1019	3.1019	3.1019	3.8889	2.7742	2.7742	3.8889	2.7742	2.7742
C2	1.2165		1.5250	1.5250	2.5561	2.5561	2.1356	2.1356	2.1356	2.1356	3.5032	2.8209	2.8209	3.5032	2.8209	2.8209
C3	2.4004	1.5250		2.5916	1.5309	3.9482	1.1044	1.1044	2.7963	2.7963	2.1751	2.1786	2.1786	4.7594	4.2569	4.2569
C4	2.4004	1.5250	2.5916		3.9482	1.5309	2.7963	2.7963	1.1044	1.1044	4.7594	4.2569	4.2569	2.1751	2.1786	2.1786
C5	2.8022	2.5561	1.5309	3.9482		5.1105	2.1869	2.1869	4.2185	4.2185	1.1004	1.0995	1.0995	6.0457	5.2520	5.2520
C6	2.8022	2.5561	3.9482	1.5309	5.1105		4.2185	4.2185	2.1869	2.1869	6.0457	5.2520	5.2520	1.1004	1.0995	1.0995
H7	3.1019	2.1356	1.1044	2.7963	2.1869	4.2185		1.7586	3.0947	2.5464	2.5238	3.1006	2.5483	4.8968	4.4312	4.7702
H8	3.1019	2.1356	1.1044	2.7963	2.1869	4.2185	1.7586		2.5464	3.0947	2.5238	2.5483	3.1006	4.8968	4.7702	4.4312
H9	3.1019	2.1356	2.7963	1.1044	4.2185	2.1869	3.0947	2.5464		1.7586	4.8968	4.4312	4.7702	2.5238	3.1006	2.5483
H10	3.1019	2.1356	2.7963	1.1044	4.2185	2.1869	2.5464	3.0947	1.7586		4.8968	4.7702	4.4312	2.5238	2.5483	3.1006
H11	3.8889	3.5032	2.1751	4.7594	1.1004	6.0457	2.5238	2.5238	4.8968	4.8968		1.7867	1.7867	6.9151	6.2354	6.2354
H12	2.7742	2.8209	2.1786	4.2569	1.0995	5.2520	3.1006	2.5483	4.4312	4.7702	1.7867		1.7739	6.2354	5.4572	5.1609
H13	2.7742	2.8209	2.1786	4.2569	1.0995	5.2520	2.5483	3.1006	4.7702	4.4312	1.7867	1.7739		6.2354	5.1609	5.4572
H14	3.8889	3.5032	4.7594	2.1751	6.0457	1.1004	4.8968	4.8968	2.5238	2.5238	6.9151	6.2354	6.2354		1.7867	1.7867
H15	2.7742	2.8209	4.2569	2.1786	5.2520	1.0995	4.4312	4.7702	3.1006	2.5483	6.2354	5.4572	5.1609	1.7867		1.7739
H16	2.7742	2.8209	4.2569	2.1786	5.2520	1.0995	4.7702	4.4312	2.5483	3.1006	6.2354	5.1609	5.4572	1.7867	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.822	O1	C2	C4	121.822
C2	C3	C5	113.531	C2	C3	H7	107.545
C2	C3	H8	107.545	C2	C4	C6	113.531
C2	C4	H9	107.545	C2	C4	H10	107.545
C3	C2	C4	116.356	C3	C5	H11	110.439
C3	C5	H12	110.769	C3	C5	H13	110.769
C4	C6	H14	110.439	C4	C6	H15	110.769
C4	C6	H16	110.769	C5	C3	H7	111.137
C5	C3	H8	111.137	C6	C4	H9	111.137
C6	C4	H10	111.137	H7	C3	H8	105.537
H9	C4	H10	105.537	H11	C5	H12	108.617
H11	C5	H13	108.617	H12	C5	H13	107.540
H14	C6	H15	108.617	H14	C6	H16	108.617
H15	C6	H16	107.540

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

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