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	hartrees
Energy at 0K	-271.262281
Energy at 298.15K
HF Energy	-270.126253
Nuclear repulsion energy	239.413605

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.070
C3	0.000	1.289	-0.734
C4	0.000	-1.289	-0.734
C5	0.000	2.540	0.133
C6	0.000	-2.540	0.133
H7	0.872	1.266	-1.397
H8	-0.872	1.266	-1.397
H9	-0.872	-1.266	-1.397
H10	0.872	-1.266	-1.397
H11	0.000	3.436	-0.490
H12	-0.878	2.566	0.777
H13	0.878	2.566	0.777
H14	0.000	-3.436	-0.490
H15	0.878	-2.566	0.777
H16	-0.878	-2.566	0.777

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2106	2.3914	2.3914	2.7879	2.7879	3.0873	3.0873	3.0873	3.0873	3.8654	2.7583	2.7583	3.8654	2.7583	2.7583
C2	1.2106		1.5190	1.5190	2.5413	2.5413	2.1248	2.1248	2.1248	2.1248	3.4815	2.8026	2.8026	3.4815	2.8026	2.8026
C3	2.3914	1.5190		2.5777	1.5221	3.9261	1.0954	1.0954	2.7799	2.7799	2.1611	2.1644	2.1644	4.7313	4.2324	4.2324
C4	2.3914	1.5190	2.5777		3.9261	1.5221	2.7799	2.7799	1.0954	1.0954	4.7313	4.2324	4.2324	2.1611	2.1644	2.1644
C5	2.7879	2.5413	1.5221	3.9261		5.0810	2.1730	2.1730	4.1940	4.1940	1.0906	1.0898	1.0898	6.0089	5.2213	5.2213
C6	2.7879	2.5413	3.9261	1.5221	5.0810		4.1940	4.1940	2.1730	2.1730	6.0089	5.2213	5.2213	1.0906	1.0898	1.0898
H7	3.0873	2.1248	1.0954	2.7799	2.1730	4.1940		1.7432	3.0744	2.5325	2.5081	3.0785	2.5328	4.8677	4.4058	4.7405
H8	3.0873	2.1248	1.0954	2.7799	2.1730	4.1940	1.7432		2.5325	3.0744	2.5081	2.5328	3.0785	4.8677	4.7405	4.4058
H9	3.0873	2.1248	2.7799	1.0954	4.1940	2.1730	3.0744	2.5325		1.7432	4.8677	4.4058	4.7405	2.5081	3.0785	2.5328
H10	3.0873	2.1248	2.7799	1.0954	4.1940	2.1730	2.5325	3.0744	1.7432		4.8677	4.7405	4.4058	2.5081	2.5328	3.0785
H11	3.8654	3.4815	2.1611	4.7313	1.0906	6.0089	2.5081	2.5081	4.8677	4.8677		1.7703	1.7703	6.8723	6.1968	6.1968
H12	2.7583	2.8026	2.1644	4.2324	1.0898	5.2213	3.0785	2.5328	4.4058	4.7405	1.7703		1.7565	6.1968	5.4240	5.1317
H13	2.7583	2.8026	2.1644	4.2324	1.0898	5.2213	2.5328	3.0785	4.7405	4.4058	1.7703	1.7565		6.1968	5.1317	5.4240
H14	3.8654	3.4815	4.7313	2.1611	6.0089	1.0906	4.8677	4.8677	2.5081	2.5081	6.8723	6.1968	6.1968		1.7703	1.7703
H15	2.7583	2.8026	4.2324	2.1644	5.2213	1.0898	4.4058	4.7405	3.0785	2.5328	6.1968	5.4240	5.1317	1.7703		1.7565
H16	2.7583	2.8026	4.2324	2.1644	5.2213	1.0898	4.7405	4.4058	2.5328	3.0785	6.1968	5.1317	5.4240	1.7703	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.949	O1	C2	C4	121.949
C2	C3	C5	113.366	C2	C3	H7	107.625
C2	C3	H8	107.625	C2	C4	C6	113.366
C2	C4	H9	107.625	C2	C4	H10	107.625
C3	C2	C4	116.102	C3	C5	H11	110.522
C3	C5	H12	110.840	C3	C5	H13	110.840
C4	C6	H14	110.522	C4	C6	H15	110.840
C4	C6	H16	110.840	C5	C3	H7	111.191
C5	C3	H8	111.191	C6	C4	H9	111.191
C6	C4	H10	111.191	H7	C3	H8	105.442
H9	C4	H10	105.442	H11	C5	H12	108.569
H11	C5	H13	108.569	H12	C5	H13	107.400
H14	C6	H15	108.569	H14	C6	H16	108.569
H15	C6	H16	107.400

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

using model chemistry: QCISD/6-311+G(3df,2p)

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: QCISD/6-311+G(3df,2p)

States and conformations

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