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	hartrees
Energy at 0K	-271.273293
Energy at 298.15K
HF Energy	-270.130513
Nuclear repulsion energy	239.524511

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.069
C3	0.000	1.288	-0.734
C4	0.000	-1.288	-0.734
C5	0.000	2.538	0.133
C6	0.000	-2.538	0.133
H7	0.871	1.266	-1.396
H8	-0.871	1.266	-1.396
H9	-0.871	-1.266	-1.396
H10	0.871	-1.266	-1.396
H11	0.000	3.435	-0.486
H12	-0.877	2.561	0.778
H13	0.877	2.561	0.778
H14	0.000	-3.435	-0.486
H15	0.877	-2.561	0.778
H16	-0.877	-2.561	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2123	2.3918	2.3918	2.7858	2.7858	3.0872	3.0872	3.0872	3.0872	3.8631	2.7539	2.7539	3.8631	2.7539	2.7539
C2	1.2123		1.5180	1.5180	2.5390	2.5390	2.1233	2.1233	2.1233	2.1233	3.4796	2.7988	2.7988	3.4796	2.7988	2.7988
C3	2.3918	1.5180		2.5766	1.5212	3.9236	1.0941	1.0941	2.7790	2.7790	2.1610	2.1625	2.1625	4.7299	4.2280	4.2280
C4	2.3918	1.5180	2.5766		3.9236	1.5212	2.7790	2.7790	1.0941	1.0941	4.7299	4.2280	4.2280	2.1610	2.1625	2.1625
C5	2.7858	2.5390	1.5212	3.9236		5.0765	2.1713	2.1713	4.1919	4.1919	1.0899	1.0890	1.0890	6.0053	5.2146	5.2146
C6	2.7858	2.5390	3.9236	1.5212	5.0765		4.1919	4.1919	2.1713	2.1713	6.0053	5.2146	5.2146	1.0899	1.0890	1.0890
H7	3.0872	2.1233	1.0941	2.7790	2.1713	4.1919		1.7411	3.0734	2.5327	2.5080	3.0756	2.5307	4.8672	4.4022	4.7365
H8	3.0872	2.1233	1.0941	2.7790	2.1713	4.1919	1.7411		2.5327	3.0734	2.5080	2.5307	3.0756	4.8672	4.7365	4.4022
H9	3.0872	2.1233	2.7790	1.0941	4.1919	2.1713	3.0734	2.5327		1.7411	4.8672	4.4022	4.7365	2.5080	3.0756	2.5307
H10	3.0872	2.1233	2.7790	1.0941	4.1919	2.1713	2.5327	3.0734	1.7411		4.8672	4.7365	4.4022	2.5080	2.5307	3.0756
H11	3.8631	3.4796	2.1610	4.7299	1.0899	6.0053	2.5080	2.5080	4.8672	4.8672		1.7694	1.7694	6.8702	6.1908	6.1908
H12	2.7539	2.7988	2.1625	4.2280	1.0890	5.2146	3.0756	2.5307	4.4022	4.7365	1.7694		1.7546	6.1908	5.4150	5.1229
H13	2.7539	2.7988	2.1625	4.2280	1.0890	5.2146	2.5307	3.0756	4.7365	4.4022	1.7694	1.7546		6.1908	5.1229	5.4150
H14	3.8631	3.4796	4.7299	2.1610	6.0053	1.0899	4.8672	4.8672	2.5080	2.5080	6.8702	6.1908	6.1908		1.7694	1.7694
H15	2.7539	2.7988	4.2280	2.1625	5.2146	1.0890	4.4022	4.7365	3.0756	2.5307	6.1908	5.4150	5.1229	1.7694		1.7546
H16	2.7539	2.7988	4.2280	2.1625	5.2146	1.0890	4.7365	4.4022	2.5307	3.0756	6.1908	5.1229	5.4150	1.7694	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.932	O1	C2	C4	121.932
C2	C3	C5	113.318	C2	C3	H7	107.647
C2	C3	H8	107.647	C2	C4	C6	113.318
C2	C4	H9	107.647	C2	C4	H10	107.647
C3	C2	C4	116.136	C3	C5	H11	110.628
C3	C5	H12	110.793	C3	C5	H13	110.793
C4	C6	H14	110.628	C4	C6	H15	110.793
C4	C6	H16	110.793	C5	C3	H7	111.197
C5	C3	H8	111.197	C6	C4	H9	111.197
C6	C4	H10	111.197	H7	C3	H8	105.437
H9	C4	H10	105.437	H11	C5	H12	108.594
H11	C5	H13	108.594	H12	C5	H13	107.336
H14	C6	H15	108.594	H14	C6	H16	108.594
H15	C6	H16	107.336

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

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