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	hartrees
Energy at 0K	-271.021718
Energy at 298.15K
HF Energy	-270.052987
Nuclear repulsion energy	238.079428

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.065
C3	0.000	1.297	-0.740
C4	0.000	-1.297	-0.740
C5	0.000	2.548	0.139
C6	0.000	-2.548	0.139
H7	0.881	1.279	-1.411
H8	-0.881	1.279	-1.411
H9	-0.881	-1.279	-1.411
H10	0.881	-1.279	-1.411
H11	0.000	3.460	-0.482
H12	-0.888	2.566	0.792
H13	0.888	2.566	0.792
H14	0.000	-3.460	-0.482
H15	0.888	-2.566	0.792
H16	-0.888	-2.566	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2175	2.4026	2.4026	2.7930	2.7930	3.1090	3.1090	3.1090	3.1090	3.8839	2.7597	2.7597	3.8839	2.7597	2.7597
C2	1.2175		1.5266	1.5266	2.5491	2.5491	2.1424	2.1424	2.1424	2.1424	3.5030	2.8112	2.8112	3.5030	2.8112	2.8112
C3	2.4026	1.5266		2.5944	1.5284	3.9442	1.1073	1.1073	2.8043	2.8043	2.1782	2.1781	2.1781	4.7642	4.2498	4.2498
C4	2.4026	1.5266	2.5944		3.9442	1.5284	2.8043	2.8043	1.1073	1.1073	4.7642	4.2498	4.2498	2.1782	2.1781	2.1781
C5	2.7930	2.5491	1.5284	3.9442		5.0960	2.1876	2.1876	4.2218	4.2218	1.1030	1.1024	1.1024	6.0400	5.2318	5.2318
C6	2.7930	2.5491	3.9442	1.5284	5.0960		4.2218	4.2218	2.1876	2.1876	6.0400	5.2318	5.2318	1.1030	1.1024	1.1024
H7	3.1090	2.1424	1.1073	2.8043	2.1876	4.2218		1.7616	3.1063	2.5585	2.5288	3.1040	2.5507	4.9092	4.4315	4.7715
H8	3.1090	2.1424	1.1073	2.8043	2.1876	4.2218	1.7616		2.5585	3.1063	2.5288	2.5507	3.1040	4.9092	4.7715	4.4315
H9	3.1090	2.1424	2.8043	1.1073	4.2218	2.1876	3.1063	2.5585		1.7616	4.9092	4.4315	4.7715	2.5288	3.1040	2.5507
H10	3.1090	2.1424	2.8043	1.1073	4.2218	2.1876	2.5585	3.1063	1.7616		4.9092	4.7715	4.4315	2.5288	2.5507	3.1040
H11	3.8839	3.5030	2.1782	4.7642	1.1030	6.0400	2.5288	2.5288	4.9092	4.9092		1.7912	1.7912	6.9201	6.2231	6.2231
H12	2.7597	2.8112	2.1781	4.2498	1.1024	5.2318	3.1040	2.5507	4.4315	4.7715	1.7912		1.7762	6.2231	5.4314	5.1328
H13	2.7597	2.8112	2.1781	4.2498	1.1024	5.2318	2.5507	3.1040	4.7715	4.4315	1.7912	1.7762		6.2231	5.1328	5.4314
H14	3.8839	3.5030	4.7642	2.1782	6.0400	1.1030	4.9092	4.9092	2.5288	2.5288	6.9201	6.2231	6.2231		1.7912	1.7912
H15	2.7597	2.8112	4.2498	2.1781	5.2318	1.1024	4.4315	4.7715	3.1040	2.5507	6.2231	5.4314	5.1328	1.7912		1.7762
H16	2.7597	2.8112	4.2498	2.1781	5.2318	1.1024	4.7715	4.4315	2.5507	3.1040	6.2231	5.1328	5.4314	1.7912	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.816	O1	C2	C4	121.816
C2	C3	C5	113.107	C2	C3	H7	107.799
C2	C3	H8	107.799	C2	C4	C6	113.107
C2	C4	H9	107.799	C2	C4	H10	107.799
C3	C2	C4	116.368	C3	C5	H11	110.704
C3	C5	H12	110.732	C3	C5	H13	110.732
C4	C6	H14	110.704	C4	C6	H15	110.732
C4	C6	H16	110.732	C5	C3	H7	111.188
C5	C3	H8	111.188	C6	C4	H9	111.188
C6	C4	H10	111.188	H7	C3	H8	105.385
H9	C4	H10	105.385	H11	C5	H12	108.619
H11	C5	H13	108.619	H12	C5	H13	107.334
H14	C6	H15	108.619	H14	C6	H16	108.619
H15	C6	H16	107.334

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

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ

States and conformations

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