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	hartrees
Energy at 0K	-270.857514
Energy at 298.15K
HF Energy	-270.030828
Nuclear repulsion energy	238.955665

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.067
C3	0.000	1.291	-0.741
C4	0.000	-1.291	-0.741
C5	0.000	2.535	0.136
C6	0.000	-2.535	0.136
H7	0.874	1.277	-1.405
H8	-0.874	1.277	-1.405
H9	-0.874	-1.277	-1.405
H10	0.874	-1.277	-1.405
H11	0.000	3.438	-0.482
H12	-0.881	2.554	0.780
H13	0.881	2.554	0.780
H14	0.000	-3.438	-0.482
H15	0.881	-2.554	0.780
H16	-0.881	-2.554	0.780

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2226	2.4063	2.4063	2.7859	2.7859	3.1082	3.1082	3.1082	3.1082	3.8676	2.7495	2.7495	3.8676	2.7495	2.7495
C2	1.2226		1.5229	1.5229	2.5363	2.5363	2.1364	2.1364	2.1364	2.1364	3.4813	2.7943	2.7943	3.4813	2.7943	2.7943
C3	2.4063	1.5229		2.5816	1.5221	3.9253	1.0982	1.0982	2.7929	2.7929	2.1624	2.1648	2.1648	4.7356	4.2277	4.2277
C4	2.4063	1.5229	2.5816		3.9253	1.5221	2.7929	2.7929	1.0982	1.0982	4.7356	4.2277	4.2277	2.1624	2.1648	2.1648
C5	2.7859	2.5363	1.5221	3.9253		5.0708	2.1730	2.1730	4.2041	4.2041	1.0935	1.0921	1.0921	6.0049	5.2053	5.2053
C6	2.7859	2.5363	3.9253	1.5221	5.0708		4.2041	4.2041	2.1730	2.1730	6.0049	5.2053	5.2053	1.0935	1.0921	1.0921
H7	3.1082	2.1364	1.0982	2.7929	2.1730	4.2041		1.7482	3.0953	2.5543	2.5069	3.0805	2.5315	4.8833	4.4109	4.7474
H8	3.1082	2.1364	1.0982	2.7929	2.1730	4.2041	1.7482		2.5543	3.0953	2.5069	2.5315	3.0805	4.8833	4.7474	4.4109
H9	3.1082	2.1364	2.7929	1.0982	4.2041	2.1730	3.0953	2.5543		1.7482	4.8833	4.4109	4.7474	2.5069	3.0805	2.5315
H10	3.1082	2.1364	2.7929	1.0982	4.2041	2.1730	2.5543	3.0953	1.7482		4.8833	4.7474	4.4109	2.5069	2.5315	3.0805
H11	3.8676	3.4813	2.1624	4.7356	1.0935	6.0049	2.5069	2.5069	4.8833	4.8833		1.7752	1.7752	6.8754	6.1865	6.1865
H12	2.7495	2.7943	2.1648	4.2277	1.0921	5.2053	3.0805	2.5315	4.4109	4.7474	1.7752		1.7625	6.1865	5.4037	5.1082
H13	2.7495	2.7943	2.1648	4.2277	1.0921	5.2053	2.5315	3.0805	4.7474	4.4109	1.7752	1.7625		6.1865	5.1082	5.4037
H14	3.8676	3.4813	4.7356	2.1624	6.0049	1.0935	4.8833	4.8833	2.5069	2.5069	6.8754	6.1865	6.1865		1.7752	1.7752
H15	2.7495	2.7943	4.2277	2.1648	5.2053	1.0921	4.4109	4.7474	3.0805	2.5315	6.1865	5.4037	5.1082	1.7752		1.7625
H16	2.7495	2.7943	4.2277	2.1648	5.2053	1.0921	4.7474	4.4109	2.5315	3.0805	6.1865	5.1082	5.4037	1.7752	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.050	O1	C2	C4	122.050
C2	C3	C5	112.802	C2	C3	H7	108.098
C2	C3	H8	108.098	C2	C4	C6	112.802
C2	C4	H9	108.098	C2	C4	H10	108.098
C3	C2	C4	115.901	C3	C5	H11	110.458
C3	C5	H12	110.728	C3	C5	H13	110.728
C4	C6	H14	110.458	C4	C6	H15	110.728
C4	C6	H16	110.728	C5	C3	H7	111.014
C5	C3	H8	111.014	C6	C4	H9	111.014
C6	C4	H10	111.014	H7	C3	H8	105.489
H9	C4	H10	105.489	H11	C5	H12	108.627
H11	C5	H13	108.627	H12	C5	H13	107.585
H14	C6	H15	108.627	H14	C6	H16	108.627
H15	C6	H16	107.585

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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