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	hartrees
Energy at 0K	-271.136454
Energy at 298.15K
HF Energy	-270.100413
Nuclear repulsion energy	238.199783

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.066
C3	0.000	1.299	-0.741
C4	0.000	-1.299	-0.741
C5	0.000	2.550	0.139
C6	0.000	-2.550	0.139
H7	0.878	1.279	-1.405
H8	-0.878	1.279	-1.405
H9	-0.878	-1.279	-1.405
H10	0.878	-1.279	-1.405
H11	0.000	3.456	-0.479
H12	-0.884	2.565	0.786
H13	0.884	2.565	0.786
H14	0.000	-3.456	-0.479
H15	0.884	-2.565	0.786
H16	-0.884	-2.565	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2176	2.4052	2.4052	2.7953	2.7953	3.1040	3.1040	3.1040	3.1040	3.8798	2.7579	2.7579	3.8798	2.7579	2.7579
C2	1.2176		1.5288	1.5288	2.5514	2.5514	2.1379	2.1379	2.1379	2.1379	3.4990	2.8069	2.8069	3.4990	2.8069	2.8069
C3	2.4052	1.5288		2.5971	1.5303	3.9482	1.1012	1.1012	2.8028	2.8028	2.1736	2.1721	2.1721	4.7621	4.2473	4.2473
C4	2.4052	1.5288	2.5971		3.9482	1.5303	2.8028	2.8028	1.1012	1.1012	4.7621	4.2473	4.2473	2.1736	2.1721	2.1721
C5	2.7953	2.5514	1.5303	3.9482		5.1006	2.1845	2.1845	4.2213	4.2213	1.0969	1.0957	1.0957	6.0384	5.2311	5.2311
C6	2.7953	2.5514	3.9482	1.5303	5.1006		4.2213	4.2213	2.1845	2.1845	6.0384	5.2311	5.2311	1.0969	1.0957	1.0957
H7	3.1040	2.1379	1.1012	2.8028	2.1845	4.2213		1.7568	3.1031	2.5579	2.5238	3.0921	2.5409	4.9042	4.4246	4.7626
H8	3.1040	2.1379	1.1012	2.8028	2.1845	4.2213	1.7568		2.5579	3.1031	2.5238	2.5409	3.0921	4.9042	4.7626	4.4246
H9	3.1040	2.1379	2.8028	1.1012	4.2213	2.1845	3.1031	2.5579		1.7568	4.9042	4.4246	4.7626	2.5238	3.0921	2.5409
H10	3.1040	2.1379	2.8028	1.1012	4.2213	2.1845	2.5579	3.1031	1.7568		4.9042	4.7626	4.4246	2.5238	2.5409	3.0921
H11	3.8798	3.4990	2.1736	4.7621	1.0969	6.0384	2.5238	2.5238	4.9042	4.9042		1.7827	1.7827	6.9127	6.2159	6.2159
H12	2.7579	2.8069	2.1721	4.2473	1.0957	5.2311	3.0921	2.5409	4.4246	4.7626	1.7827		1.7676	6.2159	5.4255	5.1295
H13	2.7579	2.8069	2.1721	4.2473	1.0957	5.2311	2.5409	3.0921	4.7626	4.4246	1.7827	1.7676		6.2159	5.1295	5.4255
H14	3.8798	3.4990	4.7621	2.1736	6.0384	1.0969	4.9042	4.9042	2.5238	2.5238	6.9127	6.2159	6.2159		1.7827	1.7827
H15	2.7579	2.8069	4.2473	2.1721	5.2311	1.0957	4.4246	4.7626	3.0921	2.5409	6.2159	5.4255	5.1295	1.7827		1.7676
H16	2.7579	2.8069	4.2473	2.1721	5.2311	1.0957	4.7626	4.4246	2.5409	3.0921	6.2159	5.1295	5.4255	1.7827	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.856	O1	C2	C4	121.856
C2	C3	C5	113.030	C2	C3	H7	107.643
C2	C3	H8	107.643	C2	C4	C6	113.030
C2	C4	H9	107.643	C2	C4	H10	107.643
C3	C2	C4	116.287	C3	C5	H11	110.576
C3	C5	H12	110.529	C3	C5	H13	110.529
C4	C6	H14	110.576	C4	C6	H15	110.529
C4	C6	H16	110.529	C5	C3	H7	111.179
C5	C3	H8	111.179	C6	C4	H9	111.179
C6	C4	H10	111.179	H7	C3	H8	105.815
H9	C4	H10	105.815	H11	C5	H12	108.795
H11	C5	H13	108.795	H12	C5	H13	107.536
H14	C6	H15	108.795	H14	C6	H16	108.795
H15	C6	H16	107.536

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

using model chemistry: CCSD(T)/6-311G**

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(T)/6-311G**

States and conformations

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