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	hartrees
Energy at 0K	-269.055110
Energy at 298.15K	-269.046265
Nuclear repulsion energy	238.469029

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.053
C3	0.000	1.295	-0.755
C4	0.000	-1.295	-0.755
C5	0.000	2.537	0.153
C6	0.000	-2.537	0.153
H7	0.878	1.291	-1.408
H8	-0.878	1.291	-1.408
H9	-0.878	-1.291	-1.408
H10	0.878	-1.291	-1.408
H11	0.000	3.449	-0.445
H12	-0.880	2.535	0.795
H13	0.880	2.535	0.795
H14	0.000	-3.449	-0.445
H15	0.880	-2.535	0.795
H16	-0.880	-2.535	0.795

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2280	2.4127	2.4127	2.7764	2.7764	3.1093	3.1093	3.1093	3.1093	3.8565	2.7273	2.7273	3.8565	2.7273	2.7273
C2	1.2280		1.5260	1.5260	2.5391	2.5391	2.1382	2.1382	2.1382	2.1382	3.4847	2.7844	2.7844	3.4847	2.7844	2.7844
C3	2.4127	1.5260		2.5891	1.5391	3.9378	1.0941	1.0941	2.8077	2.8077	2.1767	2.1719	2.1719	4.7537	4.2244	4.2244
C4	2.4127	1.5260	2.5891		3.9378	1.5391	2.8077	2.8077	1.0941	1.0941	4.7537	4.2244	4.2244	2.1767	2.1719	2.1719
C5	2.7764	2.5391	1.5391	3.9378		5.0742	2.1817	2.1817	4.2266	4.2266	1.0903	1.0892	1.0892	6.0158	5.1881	5.1881
C6	2.7764	2.5391	3.9378	1.5391	5.0742		4.2266	4.2266	2.1817	2.1817	6.0158	5.1881	5.1881	1.0903	1.0892	1.0892
H7	3.1093	2.1382	1.0941	2.8077	2.1817	4.2266		1.7560	3.1229	2.5825	2.5209	3.0808	2.5301	4.9161	4.4154	4.7525
H8	3.1093	2.1382	1.0941	2.8077	2.1817	4.2266	1.7560		2.5825	3.1229	2.5209	2.5301	3.0808	4.9161	4.7525	4.4154
H9	3.1093	2.1382	2.8077	1.0941	4.2266	2.1817	3.1229	2.5825		1.7560	4.9161	4.4154	4.7525	2.5209	3.0808	2.5301
H10	3.1093	2.1382	2.8077	1.0941	4.2266	2.1817	2.5825	3.1229	1.7560		4.9161	4.7525	4.4154	2.5209	2.5301	3.0808
H11	3.8565	3.4847	2.1767	4.7537	1.0903	6.0158	2.5209	2.5209	4.9161	4.9161		1.7736	1.7736	6.8979	6.1744	6.1744
H12	2.7273	2.7844	2.1719	4.2244	1.0892	5.1881	3.0808	2.5301	4.4154	4.7525	1.7736		1.7598	6.1744	5.3674	5.0707
H13	2.7273	2.7844	2.1719	4.2244	1.0892	5.1881	2.5301	3.0808	4.7525	4.4154	1.7736	1.7598		6.1744	5.0707	5.3674
H14	3.8565	3.4847	4.7537	2.1767	6.0158	1.0903	4.9161	4.9161	2.5209	2.5209	6.8979	6.1744	6.1744		1.7736	1.7736
H15	2.7273	2.7844	4.2244	2.1719	5.1881	1.0892	4.4154	4.7525	3.0808	2.5301	6.1744	5.3674	5.0707	1.7736		1.7598
H16	2.7273	2.7844	4.2244	2.1719	5.1881	1.0892	4.7525	4.4154	2.5301	3.0808	6.1744	5.0707	5.3674	1.7736	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.971	O1	C2	C4	121.971
C2	C3	C5	111.863	C2	C3	H7	108.262
C2	C3	H8	108.262	C2	C4	C6	111.863
C2	C4	H9	108.262	C2	C4	H10	108.262
C3	C2	C4	116.057	C3	C5	H11	110.592
C3	C5	H12	110.275	C3	C5	H13	110.275
C4	C6	H14	110.592	C4	C6	H15	110.275
C4	C6	H16	110.275	C5	C3	H7	110.764
C5	C3	H8	110.764	C6	C4	H9	110.764
C6	C4	H10	110.764	H7	C3	H8	106.740
H9	C4	H10	106.740	H11	C5	H12	108.932
H11	C5	H13	108.932	H12	C5	H13	107.769
H14	C6	H15	108.932	H14	C6	H16	108.932
H15	C6	H16	107.769

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

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