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	hartrees
Energy at 0K	-271.311589
Energy at 298.15K
HF Energy	-270.124864
Nuclear repulsion energy	238.811831

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.289
C2	0.000	0.000	0.068
C3	0.000	1.292	-0.738
C4	0.000	-1.292	-0.738
C5	0.000	2.542	0.134
C6	0.000	-2.542	0.134
H7	0.874	1.268	-1.402
H8	-0.874	1.268	-1.402
H9	-0.874	-1.268	-1.402
H10	0.874	-1.268	-1.402
H11	0.000	3.442	-0.485
H12	-0.879	2.563	0.779
H13	0.879	2.563	0.779
H14	0.000	-3.442	-0.485
H15	0.879	-2.563	0.779
H16	-0.879	-2.563	0.779

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2215	2.4037	2.4037	2.7925	2.7925	3.1006	3.1006	3.1006	3.1006	3.8724	2.7574	2.7574	3.8724	2.7574	2.7574
C2	1.2215		1.5223	1.5223	2.5431	2.5431	2.1287	2.1287	2.1287	2.1287	3.4864	2.8017	2.8017	3.4864	2.8017	2.8017
C3	2.4037	1.5223		2.5830	1.5246	3.9317	1.0974	1.0974	2.7849	2.7849	2.1658	2.1664	2.1664	4.7407	4.2350	4.2350
C4	2.4037	1.5223	2.5830		3.9317	1.5246	2.7849	2.7849	1.0974	1.0974	4.7407	4.2350	4.2350	2.1658	2.1664	2.1664
C5	2.7925	2.5431	1.5246	3.9317		5.0845	2.1782	2.1782	4.2001	4.2001	1.0919	1.0912	1.0912	6.0165	5.2207	5.2207
C6	2.7925	2.5431	3.9317	1.5246	5.0845		4.2001	4.2001	2.1782	2.1782	6.0165	5.2207	5.2207	1.0919	1.0912	1.0912
H7	3.1006	2.1287	1.0974	2.7849	2.1782	4.2001		1.7471	3.0798	2.5363	2.5164	3.0836	2.5368	4.8780	4.4088	4.7445
H8	3.1006	2.1287	1.0974	2.7849	2.1782	4.2001	1.7471		2.5363	3.0798	2.5164	2.5368	3.0836	4.8780	4.7445	4.4088
H9	3.1006	2.1287	2.7849	1.0974	4.2001	2.1782	3.0798	2.5363		1.7471	4.8780	4.4088	4.7445	2.5164	3.0836	2.5368
H10	3.1006	2.1287	2.7849	1.0974	4.2001	2.1782	2.5363	3.0798	1.7471		4.8780	4.7445	4.4088	2.5164	2.5368	3.0836
H11	3.8724	3.4864	2.1658	4.7407	1.0919	6.0165	2.5164	2.5164	4.8780	4.8780		1.7730	1.7730	6.8848	6.1998	6.1998
H12	2.7574	2.8017	2.1664	4.2350	1.0912	5.2207	3.0836	2.5368	4.4088	4.7445	1.7730		1.7589	6.1998	5.4197	5.1264
H13	2.7574	2.8017	2.1664	4.2350	1.0912	5.2207	2.5368	3.0836	4.7445	4.4088	1.7730	1.7589		6.1998	5.1264	5.4197
H14	3.8724	3.4864	4.7407	2.1658	6.0165	1.0919	4.8780	4.8780	2.5164	2.5164	6.8848	6.1998	6.1998		1.7730	1.7730
H15	2.7574	2.8017	4.2350	2.1664	5.2207	1.0912	4.4088	4.7445	3.0836	2.5368	6.1998	5.4197	5.1264	1.7730		1.7589
H16	2.7574	2.8017	4.2350	2.1664	5.2207	1.0912	4.7445	4.4088	2.5368	3.0836	6.1998	5.1264	5.4197	1.7730	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.961	O1	C2	C4	121.961
C2	C3	C5	113.161	C2	C3	H7	107.588
C2	C3	H8	107.588	C2	C4	C6	113.161
C2	C4	H9	107.588	C2	C4	H10	107.588
C3	C2	C4	116.077	C3	C5	H11	110.649
C3	C5	H12	110.736	C3	C5	H13	110.736
C4	C6	H14	110.649	C4	C6	H15	110.736
C4	C6	H16	110.736	C5	C3	H7	111.307
C5	C3	H8	111.307	C6	C4	H9	111.307
C6	C4	H10	111.307	H7	C3	H8	105.498
H9	C4	H10	105.498	H11	C5	H12	108.610
H11	C5	H13	108.610	H12	C5	H13	107.402
H14	C6	H15	108.610	H14	C6	H16	108.610
H15	C6	H16	107.402

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

using model chemistry: MP4/6-311+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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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: MP4/6-311+G(3df,2p)

States and conformations

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