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	hartrees
Energy at 0K	-269.893167
Energy at 298.15K
HF Energy	-268.896220
Nuclear repulsion energy	233.315249

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.151
C2	0.000	0.000	0.927
C3	0.000	1.252	0.027
C4	0.000	-1.252	0.027
C5	0.321	0.708	-1.385
C6	-0.321	-0.708	-1.385
H7	-1.023	1.679	0.063
H8	1.023	-1.679	0.063
H9	0.698	2.013	0.414
H10	-0.698	-2.013	0.414
H11	-0.063	1.351	-2.197
H12	0.063	-1.351	-2.197
H13	1.417	0.618	-1.514
H14	-1.417	-0.618	-1.514

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2244	2.4657	2.4657	3.6210	3.6210	2.8679	2.8679	2.7487	2.7487	4.5532	4.5532	3.9775	3.9775
C2	1.2244		1.5419	1.5419	2.4394	2.4394	2.1471	2.1471	2.1912	2.1912	3.4034	3.4034	2.8888	2.8888
C3	2.4657	1.5419		2.5044	1.5472	2.4375	1.1087	3.1043	1.1028	3.3612	2.2268	3.4239	2.1872	2.8070
C4	2.4657	1.5419	2.5044		2.4375	1.5472	3.1043	1.1087	3.3612	1.1028	3.4239	2.2268	2.8070	2.1872
C5	3.6210	2.4394	1.5472	2.4375		1.5551	2.2009	2.8788	2.2546	3.4179	1.1037	2.2278	1.1075	2.1899
C6	3.6210	2.4394	2.4375	1.5472	1.5551		2.8788	2.2009	3.4179	2.2546	2.2278	1.1037	2.1899	1.1075
H7	2.8679	2.1471	1.1087	3.1043	2.2009	2.8788		3.9313	1.7881	3.7223	2.4765	3.9320	3.0924	2.8134
H8	2.8679	2.1471	3.1043	1.1087	2.8788	2.2009	3.9313		3.7223	1.7881	3.9320	2.4765	2.8134	3.0924
H9	2.7487	2.1912	1.1028	3.3612	2.2546	3.4179	1.7881	3.7223		4.2610	2.7993	4.3049	2.4858	3.8875
H10	2.7487	2.1912	3.3612	1.1028	3.4179	2.2546	3.7223	1.7881	4.2610		4.3049	2.7993	3.8875	2.4858
H11	4.5532	3.4034	2.2268	3.4239	1.1037	2.2278	2.4765	3.9320	2.7993	4.3049		2.7041	1.7874	2.4848
H12	4.5532	3.4034	3.4239	2.2268	2.2278	1.1037	3.9320	2.4765	4.3049	2.7993	2.7041		2.4848	1.7874
H13	3.9775	2.8888	2.1872	2.8070	1.1075	2.1899	3.0924	2.8134	2.4858	3.8875	1.7874	2.4848		3.0920
H14	3.9775	2.8888	2.8070	2.1872	2.1899	1.1075	2.8134	3.0924	3.8875	2.4858	2.4848	1.7874	3.0920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.696	O1	C2	C4	125.696
C2	C3	C5	104.313	C2	C3	H7	107.069
C2	C3	H9	110.809	C2	C4	C6	104.313
C2	C4	H8	107.069	C2	C4	H10	110.809
C3	C2	C4	108.607	C3	C5	C6	103.576
C3	C5	H11	113.225	C3	C5	H13	109.845
C4	C6	C5	103.576	C4	C6	H12	113.225
C4	C6	H14	109.845	C5	C3	H7	110.847
C5	C3	H9	115.585	C5	C6	H12	112.741
C5	C6	H14	109.515	C6	C4	H8	110.847
C6	C4	H10	115.585	C6	C5	H11	112.741
C6	C5	H13	109.515	H7	C3	H9	107.907
H8	C4	H10	107.907	H11	C5	H13	107.872
H12	C6	H14	107.872

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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 C5H8O (Cyclopentanone)

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)