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	hartrees
Energy at 0K	-271.365632
Energy at 298.15K
HF Energy	-270.131151
Nuclear repulsion energy	240.629072

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.276
C2	0.000	0.000	0.069
C3	0.000	1.281	-0.730
C4	0.000	-1.281	-0.730
C5	0.000	2.528	0.131
C6	0.000	-2.528	0.131
H7	0.867	1.258	-1.389
H8	-0.867	1.258	-1.389
H9	-0.867	-1.258	-1.389
H10	0.867	-1.258	-1.389
H11	0.000	3.420	-0.488
H12	-0.874	2.551	0.773
H13	0.874	2.551	0.773
H14	0.000	-3.420	-0.488
H15	0.874	-2.551	0.773
H16	-0.874	-2.551	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2067	2.3794	2.3794	2.7747	2.7747	3.0715	3.0715	3.0715	3.0715	3.8480	2.7430	2.7430	3.8480	2.7430	2.7430
C2	1.2067		1.5095	1.5095	2.5283	2.5283	2.1120	2.1120	2.1120	2.1120	3.4652	2.7870	2.7870	3.4652	2.7870	2.7870
C3	2.3794	1.5095		2.5619	1.5147	3.9044	1.0896	1.0896	2.7630	2.7630	2.1529	2.1531	2.1531	4.7074	4.2079	4.2079
C4	2.3794	1.5095	2.5619		3.9044	1.5147	2.7630	2.7630	1.0896	1.0896	4.7074	4.2079	4.2079	2.1529	2.1531	2.1531
C5	2.7747	2.5283	1.5147	3.9044		5.0550	2.1616	2.1616	4.1705	4.1705	1.0860	1.0851	1.0851	5.9798	5.1931	5.1931
C6	2.7747	2.5283	3.9044	1.5147	5.0550		4.1705	4.1705	2.1616	2.1616	5.9798	5.1931	5.1931	1.0860	1.0851	1.0851
H7	3.0715	2.1120	1.0896	2.7630	2.1616	4.1705		1.7347	3.0564	2.5164	2.4977	3.0624	2.5191	4.8427	4.3800	4.7135
H8	3.0715	2.1120	1.0896	2.7630	2.1616	4.1705	1.7347		2.5164	3.0564	2.4977	2.5191	3.0624	4.8427	4.7135	4.3800
H9	3.0715	2.1120	2.7630	1.0896	4.1705	2.1616	3.0564	2.5164		1.7347	4.8427	4.3800	4.7135	2.4977	3.0624	2.5191
H10	3.0715	2.1120	2.7630	1.0896	4.1705	2.1616	2.5164	3.0564	1.7347		4.8427	4.7135	4.3800	2.4977	2.5191	3.0624
H11	3.8480	3.4652	2.1529	4.7074	1.0860	5.9798	2.4977	2.4977	4.8427	4.8427		1.7635	1.7635	6.8404	6.1652	6.1652
H12	2.7430	2.7870	2.1531	4.2079	1.0851	5.1931	3.0624	2.5191	4.3800	4.7135	1.7635		1.7483	6.1652	5.3932	5.1019
H13	2.7430	2.7870	2.1531	4.2079	1.0851	5.1931	2.5191	3.0624	4.7135	4.3800	1.7635	1.7483		6.1652	5.1019	5.3932
H14	3.8480	3.4652	4.7074	2.1529	5.9798	1.0860	4.8427	4.8427	2.4977	2.4977	6.8404	6.1652	6.1652		1.7635	1.7635
H15	2.7430	2.7870	4.2079	2.1531	5.1931	1.0851	4.3800	4.7135	3.0624	2.5191	6.1652	5.3932	5.1019	1.7635		1.7483
H16	2.7430	2.7870	4.2079	2.1531	5.1931	1.0851	4.7135	4.3800	2.5191	3.0624	6.1652	5.1019	5.3932	1.7635	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.940	O1	C2	C4	121.940
C2	C3	C5	113.446	C2	C3	H7	107.598
C2	C3	H8	107.598	C2	C4	C6	113.446
C2	C4	H9	107.598	C2	C4	H10	107.598
C3	C2	C4	116.120	C3	C5	H11	110.671
C3	C5	H12	110.738	C3	C5	H13	110.738
C4	C6	H14	110.671	C4	C6	H15	110.738
C4	C6	H16	110.738	C5	C3	H7	111.148
C5	C3	H8	111.148	C6	C4	H9	111.148
C6	C4	H10	111.148	H7	C3	H8	105.502
H9	C4	H10	105.502	H11	C5	H12	108.630
H11	C5	H13	108.630	H12	C5	H13	107.334
H14	C6	H15	108.630	H14	C6	H16	108.630
H15	C6	H16	107.334

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

using model chemistry: CCSD=FULL/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=FULL/cc-pVTZ

States and conformations

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