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	hartrees
Energy at 0K	-271.323585
Energy at 298.15K
HF Energy	-270.138773
Nuclear repulsion energy	239.142353

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.068
C3	0.000	1.290	-0.736
C4	0.000	-1.290	-0.736
C5	0.000	2.541	0.134
C6	0.000	-2.541	0.134
H7	0.872	1.267	-1.399
H8	-0.872	1.267	-1.399
H9	-0.872	-1.267	-1.399
H10	0.872	-1.267	-1.399
H11	0.000	3.440	-0.485
H12	-0.879	2.562	0.779
H13	0.879	2.562	0.779
H14	0.000	-3.440	-0.485
H15	0.879	-2.562	0.779
H16	-0.879	-2.562	0.779

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2162	2.3973	2.3973	2.7893	2.7893	3.0930	3.0930	3.0930	3.0930	3.8680	2.7548	2.7548	3.8680	2.7548	2.7548
C2	1.2162		1.5204	1.5204	2.5420	2.5420	2.1258	2.1258	2.1258	2.1258	3.4839	2.8000	2.8000	3.4839	2.8000	2.8000
C3	2.3973	1.5204		2.5805	1.5239	3.9290	1.0957	1.0957	2.7823	2.7823	2.1642	2.1646	2.1646	4.7367	4.2315	4.2315
C4	2.3973	1.5204	2.5805		3.9290	1.5239	2.7823	2.7823	1.0957	1.0957	4.7367	4.2315	4.2315	2.1642	2.1646	2.1646
C5	2.7893	2.5420	1.5239	3.9290		5.0823	2.1757	2.1757	4.1971	4.1971	1.0912	1.0903	1.0903	6.0129	5.2179	5.2179
C6	2.7893	2.5420	3.9290	1.5239	5.0823		4.1971	4.1971	2.1757	2.1757	6.0129	5.2179	5.2179	1.0912	1.0903	1.0903
H7	3.0930	2.1258	1.0957	2.7823	2.1757	4.1971		1.7446	3.0771	2.5347	2.5132	3.0799	2.5338	4.8738	4.4052	4.7404
H8	3.0930	2.1258	1.0957	2.7823	2.1757	4.1971	1.7446		2.5347	3.0771	2.5132	2.5338	3.0799	4.8738	4.7404	4.4052
H9	3.0930	2.1258	2.7823	1.0957	4.1971	2.1757	3.0771	2.5347		1.7446	4.8738	4.4052	4.7404	2.5132	3.0799	2.5338
H10	3.0930	2.1258	2.7823	1.0957	4.1971	2.1757	2.5347	3.0771	1.7446		4.8738	4.7404	4.4052	2.5132	2.5338	3.0799
H11	3.8680	3.4839	2.1642	4.7367	1.0912	6.0129	2.5132	2.5132	4.8738	4.8738		1.7724	1.7724	6.8796	6.1957	6.1957
H12	2.7548	2.8000	2.1646	4.2315	1.0903	5.2179	3.0799	2.5338	4.4052	4.7404	1.7724		1.7574	6.1957	5.4162	5.1231
H13	2.7548	2.8000	2.1646	4.2315	1.0903	5.2179	2.5338	3.0799	4.7404	4.4052	1.7724	1.7574		6.1957	5.1231	5.4162
H14	3.8680	3.4839	4.7367	2.1642	6.0129	1.0912	4.8738	4.8738	2.5132	2.5132	6.8796	6.1957	6.1957		1.7724	1.7724
H15	2.7548	2.8000	4.2315	2.1646	5.2179	1.0903	4.4052	4.7404	3.0799	2.5338	6.1957	5.4162	5.1231	1.7724		1.7574
H16	2.7548	2.8000	4.2315	2.1646	5.2179	1.0903	4.7404	4.4052	2.5338	3.0799	6.1957	5.1231	5.4162	1.7724	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.938	O1	C2	C4	121.938
C2	C3	C5	113.231	C2	C3	H7	107.589
C2	C3	H8	107.589	C2	C4	C6	113.231
C2	C4	H9	107.589	C2	C4	H10	107.589
C3	C2	C4	116.125	C3	C5	H11	110.612
C3	C5	H12	110.693	C3	C5	H13	110.693
C4	C6	H14	110.612	C4	C6	H15	110.693
C4	C6	H16	110.693	C5	C3	H7	111.261
C5	C3	H8	111.261	C6	C4	H9	111.261
C6	C4	H10	111.261	H7	C3	H8	105.519
H9	C4	H10	105.519	H11	C5	H12	108.675
H11	C5	H13	108.675	H12	C5	H13	107.398
H14	C6	H15	108.675	H14	C6	H16	108.675
H15	C6	H16	107.398

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

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP

States and conformations

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