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	hartrees
Energy at 0K	-271.317761
Energy at 298.15K
HF Energy	-270.129853
Nuclear repulsion energy	239.137360

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.066
C3	0.000	1.291	-0.737
C4	0.000	-1.291	-0.737
C5	0.000	2.540	0.135
C6	0.000	-2.540	0.135
H7	0.872	1.269	-1.400
H8	-0.872	1.269	-1.400
H9	-0.872	-1.269	-1.400
H10	0.872	-1.269	-1.400
H11	0.000	3.441	-0.481
H12	-0.879	2.559	0.781
H13	0.879	2.559	0.781
H14	0.000	-3.441	-0.481
H15	0.879	-2.559	0.781
H16	-0.879	-2.559	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2169	2.3977	2.3977	2.7875	2.7875	3.0940	3.0940	3.0940	3.0940	3.8666	2.7519	2.7519	3.8666	2.7519	2.7519
C2	1.2169		1.5206	1.5206	2.5410	2.5410	2.1266	2.1266	2.1266	2.1266	3.4839	2.7985	2.7985	3.4839	2.7985	2.7985
C3	2.3977	1.5206		2.5817	1.5238	3.9291	1.0959	1.0959	2.7844	2.7844	2.1650	2.1646	2.1646	4.7385	4.2308	4.2308
C4	2.3977	1.5206	2.5817		3.9291	1.5238	2.7844	2.7844	1.0959	1.0959	4.7385	4.2308	4.2308	2.1650	2.1646	2.1646
C5	2.7875	2.5410	1.5238	3.9291		5.0802	2.1761	2.1761	4.1985	4.1985	1.0912	1.0905	1.0905	6.0124	5.2144	5.2144
C6	2.7875	2.5410	3.9291	1.5238	5.0802		4.1985	4.1985	2.1761	2.1761	6.0124	5.2144	5.2144	1.0912	1.0905	1.0905
H7	3.0940	2.1266	1.0959	2.7844	2.1761	4.1985		1.7444	3.0795	2.5378	2.5145	3.0803	2.5344	4.8771	4.4059	4.7410
H8	3.0940	2.1266	1.0959	2.7844	2.1761	4.1985	1.7444		2.5378	3.0795	2.5145	2.5344	3.0803	4.8771	4.7410	4.4059
H9	3.0940	2.1266	2.7844	1.0959	4.1985	2.1761	3.0795	2.5378		1.7444	4.8771	4.4059	4.7410	2.5145	3.0803	2.5344
H10	3.0940	2.1266	2.7844	1.0959	4.1985	2.1761	2.5378	3.0795	1.7444		4.8771	4.7410	4.4059	2.5145	2.5344	3.0803
H11	3.8666	3.4839	2.1650	4.7385	1.0912	6.0124	2.5145	2.5145	4.8771	4.8771		1.7724	1.7724	6.8813	6.1936	6.1936
H12	2.7519	2.7985	2.1646	4.2308	1.0905	5.2144	3.0803	2.5344	4.4059	4.7410	1.7724		1.7570	6.1936	5.4113	5.1181
H13	2.7519	2.7985	2.1646	4.2308	1.0905	5.2144	2.5344	3.0803	4.7410	4.4059	1.7724	1.7570		6.1936	5.1181	5.4113
H14	3.8666	3.4839	4.7385	2.1650	6.0124	1.0912	4.8771	4.8771	2.5145	2.5145	6.8813	6.1936	6.1936		1.7724	1.7724
H15	2.7519	2.7985	4.2308	2.1646	5.2144	1.0905	4.4059	4.7410	3.0803	2.5344	6.1936	5.4113	5.1181	1.7724		1.7570
H16	2.7519	2.7985	4.2308	2.1646	5.2144	1.0905	4.7410	4.4059	2.5344	3.0803	6.1936	5.1181	5.4113	1.7724	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.907	O1	C2	C4	121.907
C2	C3	C5	113.157	C2	C3	H7	107.624
C2	C3	H8	107.624	C2	C4	C6	113.157
C2	C4	H9	107.624	C2	C4	H10	107.624
C3	C2	C4	116.186	C3	C5	H11	110.683
C3	C5	H12	110.693	C3	C5	H13	110.693
C4	C6	H14	110.683	C4	C6	H15	110.693
C4	C6	H16	110.693	C5	C3	H7	111.282
C5	C3	H8	111.282	C6	C4	H9	111.282
C6	C4	H10	111.282	H7	C3	H8	105.482
H9	C4	H10	105.482	H11	C5	H12	108.664
H11	C5	H13	108.664	H12	C5	H13	107.344
H14	C6	H15	108.664	H14	C6	H16	108.664
H15	C6	H16	107.344

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

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ

States and conformations

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