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	hartrees
Energy at 0K	-270.817445
Energy at 298.15K	-270.808500
Nuclear repulsion energy	240.365602

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.271
C2	0.000	0.000	0.065
C3	0.000	1.287	-0.732
C4	0.000	-1.287	-0.732
C5	0.000	2.531	0.136
C6	0.000	-2.531	0.136
H7	0.866	1.271	-1.391
H8	-0.866	1.271	-1.391
H9	-0.866	-1.271	-1.391
H10	0.866	-1.271	-1.391
H11	0.000	3.424	-0.478
H12	-0.873	2.554	0.776
H13	0.873	2.554	0.776
H14	0.000	-3.424	-0.478
H15	0.873	-2.554	0.776
H16	-0.873	-2.554	0.776

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2064	2.3816	2.3816	2.7743	2.7743	3.0745	3.0745	3.0745	3.0745	3.8452	2.7439	2.7439	3.8452	2.7439	2.7439
C2	1.2064		1.5142	1.5142	2.5325	2.5325	2.1177	2.1177	2.1177	2.1177	3.4669	2.7909	2.7909	3.4669	2.7909	2.7909
C3	2.3816	1.5142		2.5746	1.5174	3.9164	1.0880	1.0880	2.7800	2.7800	2.1518	2.1542	2.1542	4.7183	4.2179	4.2179
C4	2.3816	1.5142	2.5746		3.9164	1.5174	2.7800	2.7800	1.0880	1.0880	4.7183	4.2179	4.2179	2.1518	2.1542	2.1542
C5	2.7743	2.5325	1.5174	3.9164		5.0630	2.1612	2.1612	4.1882	4.1882	1.0837	1.0824	1.0824	5.9872	5.1991	5.1991
C6	2.7743	2.5325	3.9164	1.5174	5.0630		4.1882	4.1882	2.1612	2.1612	5.9872	5.1991	5.1991	1.0837	1.0824	1.0824
H7	3.0745	2.1177	1.0880	2.7800	2.1612	4.1882		1.7319	3.0759	2.5420	2.4937	3.0600	2.5180	4.8607	4.3959	4.7273
H8	3.0745	2.1177	1.0880	2.7800	2.1612	4.1882	1.7319		2.5420	3.0759	2.4937	2.5180	3.0600	4.8607	4.7273	4.3959
H9	3.0745	2.1177	2.7800	1.0880	4.1882	2.1612	3.0759	2.5420		1.7319	4.8607	4.3959	4.7273	2.4937	3.0600	2.5180
H10	3.0745	2.1177	2.7800	1.0880	4.1882	2.1612	2.5420	3.0759	1.7319		4.8607	4.7273	4.3959	2.4937	2.5180	3.0600
H11	3.8452	3.4669	2.1518	4.7183	1.0837	5.9872	2.4937	2.4937	4.8607	4.8607		1.7585	1.7585	6.8482	6.1700	6.1700
H12	2.7439	2.7909	2.1542	4.2179	1.0824	5.1991	3.0600	2.5180	4.3959	4.7273	1.7585		1.7458	6.1700	5.3976	5.1075
H13	2.7439	2.7909	2.1542	4.2179	1.0824	5.1991	2.5180	3.0600	4.7273	4.3959	1.7585	1.7458		6.1700	5.1075	5.3976
H14	3.8452	3.4669	4.7183	2.1518	5.9872	1.0837	4.8607	4.8607	2.4937	2.4937	6.8482	6.1700	6.1700		1.7585	1.7585
H15	2.7439	2.7909	4.2179	2.1542	5.1991	1.0824	4.3959	4.7273	3.0600	2.5180	6.1700	5.3976	5.1075	1.7585		1.7458
H16	2.7439	2.7909	4.2179	2.1542	5.1991	1.0824	4.7273	4.3959	2.5180	3.0600	6.1700	5.1075	5.3976	1.7585	1.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.771	O1	C2	C4	121.771
C2	C3	C5	113.307	C2	C3	H7	107.813
C2	C3	H8	107.813	C2	C4	C6	113.307
C2	C4	H9	107.813	C2	C4	H10	107.813
C3	C2	C4	116.459	C3	C5	H11	110.531
C3	C5	H12	110.803	C3	C5	H13	110.803
C4	C6	H14	110.531	C4	C6	H15	110.803
C4	C6	H16	110.803	C5	C3	H7	111.024
C5	C3	H8	111.024	C6	C4	H9	111.024
C6	C4	H10	111.024	H7	C3	H8	105.484
H9	C4	H10	105.484	H11	C5	H12	108.555
H11	C5	H13	108.555	H12	C5	H13	107.497
H14	C6	H15	108.555	H14	C6	H16	108.555
H15	C6	H16	107.497

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

using model chemistry: CISD/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: CISD/6-31G**

States and conformations

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