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	hartrees
Energy at 0K	-271.056633
Energy at 298.15K
HF Energy	-270.064971
Nuclear repulsion energy	237.488025

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.069
C3	0.000	1.298	-0.737
C4	0.000	-1.298	-0.737
C5	0.000	2.560	0.132
C6	0.000	-2.560	0.132
H7	0.881	1.275	-1.406
H8	-0.881	1.275	-1.406
H9	-0.881	-1.275	-1.406
H10	0.881	-1.275	-1.406
H11	0.000	3.463	-0.501
H12	-0.889	2.587	0.783
H13	0.889	2.587	0.783
H14	0.000	-3.463	-0.501
H15	0.889	-2.587	0.783
H16	-0.889	-2.587	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2231	2.4091	2.4091	2.8104	2.8104	3.1121	3.1121	3.1121	3.1121	3.8998	2.7822	2.7822	3.8998	2.7822	2.7822
C2	1.2231		1.5281	1.5281	2.5605	2.5605	2.1400	2.1400	2.1400	2.1400	3.5096	2.8267	2.8267	3.5096	2.8267	2.8267
C3	2.4091	1.5281		2.5956	1.5326	3.9544	1.1068	1.1068	2.8005	2.8005	2.1781	2.1823	2.1823	4.7666	4.2650	4.2650
C4	2.4091	1.5281	2.5956		3.9544	1.5326	2.8005	2.8005	1.1068	1.1068	4.7666	4.2650	4.2650	2.1781	2.1823	2.1823
C5	2.8104	2.5605	1.5326	3.9544		5.1195	2.1898	2.1898	4.2247	4.2247	1.1030	1.1020	1.1020	6.0559	5.2630	5.2630
C6	2.8104	2.5605	3.9544	1.5326	5.1195		4.2247	4.2247	2.1898	2.1898	6.0559	5.2630	5.2630	1.1030	1.1020	1.1020
H7	3.1121	2.1400	1.1068	2.8005	2.1898	4.2247		1.7630	3.0998	2.5497	2.5268	3.1061	2.5521	4.9034	4.4389	4.7789
H8	3.1121	2.1400	1.1068	2.8005	2.1898	4.2247	1.7630		2.5497	3.0998	2.5268	2.5521	3.1061	4.9034	4.7789	4.4389
H9	3.1121	2.1400	2.8005	1.1068	4.2247	2.1898	3.0998	2.5497		1.7630	4.9034	4.4389	4.7789	2.5268	3.1061	2.5521
H10	3.1121	2.1400	2.8005	1.1068	4.2247	2.1898	2.5497	3.0998	1.7630		4.9034	4.7789	4.4389	2.5268	2.5521	3.1061
H11	3.8998	3.5096	2.1781	4.7666	1.1030	6.0559	2.5268	2.5268	4.9034	4.9034		1.7906	1.7906	6.9260	6.2479	6.2479
H12	2.7822	2.8267	2.1823	4.2650	1.1020	5.2630	3.1061	2.5521	4.4389	4.7789	1.7906		1.7782	6.2479	5.4704	5.1733
H13	2.7822	2.8267	2.1823	4.2650	1.1020	5.2630	2.5521	3.1061	4.7789	4.4389	1.7906	1.7782		6.2479	5.1733	5.4704
H14	3.8998	3.5096	4.7666	2.1781	6.0559	1.1030	4.9034	4.9034	2.5268	2.5268	6.9260	6.2479	6.2479		1.7906	1.7906
H15	2.7822	2.8267	4.2650	2.1823	5.2630	1.1020	4.4389	4.7789	3.1061	2.5521	6.2479	5.4704	5.1733	1.7906		1.7782
H16	2.7822	2.8267	4.2650	2.1823	5.2630	1.1020	4.7789	4.4389	2.5521	3.1061	6.2479	5.1733	5.4704	1.7906	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.863	O1	C2	C4	121.863
C2	C3	C5	113.567	C2	C3	H7	107.545
C2	C3	H8	107.545	C2	C4	C6	113.567
C2	C4	H9	107.545	C2	C4	H10	107.545
C3	C2	C4	116.273	C3	C5	H11	110.399
C3	C5	H12	110.796	C3	C5	H13	110.796
C4	C6	H14	110.399	C4	C6	H15	110.796
C4	C6	H16	110.796	C5	C3	H7	111.101
C5	C3	H8	111.101	C6	C4	H9	111.101
C6	C4	H10	111.101	H7	C3	H8	105.576
H9	C4	H10	105.576	H11	C5	H12	108.596
H11	C5	H13	108.596	H12	C5	H13	107.567
H14	C6	H15	108.596	H14	C6	H16	108.596
H15	C6	H16	107.567

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

using model chemistry: CCSD/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: CCSD/aug-cc-pVDZ

States and conformations

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