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	hartrees
Energy at 0K	-270.908656
Energy at 298.15K
HF Energy	-270.031581
Nuclear repulsion energy	238.792649

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.280
C2	0.000	0.000	0.061
C3	0.000	1.294	-0.737
C4	0.000	-1.294	-0.737
C5	0.000	2.542	0.139
C6	0.000	-2.542	0.139
H7	0.875	1.281	-1.404
H8	-0.875	1.281	-1.404
H9	-0.875	-1.281	-1.404
H10	0.875	-1.281	-1.404
H11	0.000	3.447	-0.479
H12	-0.882	2.562	0.786
H13	0.882	2.562	0.786
H14	0.000	-3.447	-0.479
H15	0.882	-2.562	0.786
H16	-0.882	-2.562	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2185	2.3968	2.3968	2.7862	2.7862	3.1003	3.1003	3.1003	3.1003	3.8696	2.7544	2.7544	3.8696	2.7544	2.7544
C2	1.2185		1.5209	1.5209	2.5432	2.5432	2.1342	2.1342	2.1342	2.1342	3.4887	2.8051	2.8051	3.4887	2.8051	2.8051
C3	2.3968	1.5209		2.5887	1.5248	3.9352	1.1004	1.1004	2.8004	2.8004	2.1677	2.1696	2.1696	4.7480	4.2393	4.2393
C4	2.3968	1.5209	2.5887		3.9352	1.5248	2.8004	2.8004	1.1004	1.1004	4.7480	4.2393	4.2393	2.1677	2.1696	2.1696
C5	2.7862	2.5432	1.5248	3.9352		5.0840	2.1770	2.1770	4.2146	4.2146	1.0958	1.0944	1.0944	6.0204	5.2201	5.2201
C6	2.7862	2.5432	3.9352	1.5248	5.0840		4.2146	4.2146	2.1770	2.1770	6.0204	5.2201	5.2201	1.0958	1.0944	1.0944
H7	3.1003	2.1342	1.1004	2.8004	2.1770	4.2146		1.7500	3.1024	2.5617	2.5124	3.0870	2.5380	4.8960	4.4235	4.7599
H8	3.1003	2.1342	1.1004	2.8004	2.1770	4.2146	1.7500		2.5617	3.1024	2.5124	2.5380	3.0870	4.8960	4.7599	4.4235
H9	3.1003	2.1342	2.8004	1.1004	4.2146	2.1770	3.1024	2.5617		1.7500	4.8960	4.4235	4.7599	2.5124	3.0870	2.5380
H10	3.1003	2.1342	2.8004	1.1004	4.2146	2.1770	2.5617	3.1024	1.7500		4.8960	4.7599	4.4235	2.5124	2.5380	3.0870
H11	3.8696	3.4887	2.1677	4.7480	1.0958	6.0204	2.5124	2.5124	4.8960	4.8960		1.7784	1.7784	6.8932	6.2036	6.2036
H12	2.7544	2.8051	2.1696	4.2393	1.0944	5.2201	3.0870	2.5380	4.4235	4.7599	1.7784		1.7649	6.2036	5.4196	5.1242
H13	2.7544	2.8051	2.1696	4.2393	1.0944	5.2201	2.5380	3.0870	4.7599	4.4235	1.7784	1.7649		6.2036	5.1242	5.4196
H14	3.8696	3.4887	4.7480	2.1677	6.0204	1.0958	4.8960	4.8960	2.5124	2.5124	6.8932	6.2036	6.2036		1.7784	1.7784
H15	2.7544	2.8051	4.2393	2.1696	5.2201	1.0944	4.4235	4.7599	3.0870	2.5380	6.2036	5.4196	5.1242	1.7784		1.7649
H16	2.7544	2.8051	4.2393	2.1696	5.2201	1.0944	4.7599	4.4235	2.5380	3.0870	6.2036	5.1242	5.4196	1.7784	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.678	O1	C2	C4	121.678
C2	C3	C5	113.231	C2	C3	H7	107.936
C2	C3	H8	107.936	C2	C4	C6	113.231
C2	C4	H9	107.936	C2	C4	H10	107.936
C3	C2	C4	116.644	C3	C5	H11	110.549
C3	C5	H12	110.787	C3	C5	H13	110.787
C4	C6	H14	110.549	C4	C6	H15	110.787
C4	C6	H16	110.787	C5	C3	H7	111.013
C5	C3	H8	111.013	C6	C4	H9	111.013
C6	C4	H10	111.013	H7	C3	H8	105.337
H9	C4	H10	105.337	H11	C5	H12	108.575
H11	C5	H13	108.575	H12	C5	H13	107.472
H14	C6	H15	108.575	H14	C6	H16	108.575
H15	C6	H16	107.472

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

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

States and conformations

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