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	hartrees
Energy at 0K	-306.873004
Energy at 298.15K
HF Energy	-305.649899
Nuclear repulsion energy	269.102073

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.821
C3	0.000	1.258	0.331
C4	0.000	-1.258	0.331
C5	0.000	1.255	-1.007
C6	0.000	-1.255	-1.007
O7	0.000	0.000	2.331
H8	0.000	2.175	0.904
H9	0.000	-2.175	0.904
H10	0.000	2.193	-1.551
H11	0.000	-2.193	-1.551
H12	0.869	0.000	-2.489
H13	-0.869	0.000	-2.489

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9307	1.4795	1.4795	2.4611	2.4611	1.2209	2.1848	2.1848	3.4480	3.4480	3.7028	3.7028
C2	2.9307		2.4923	2.4923	1.4958	1.4958	4.1516	3.4867	3.4867	2.2096	2.2096	1.0964	1.0964
C3	1.4795	2.4923		2.5155	1.3379	2.8469	2.3626	1.0818	3.4804	2.1012	3.9304	3.2079	3.2079
C4	1.4795	2.4923	2.5155		2.8469	1.3379	2.3626	3.4804	1.0818	3.9304	2.1012	3.2079	3.2079
C5	2.4611	1.4958	1.3379	2.8469		2.5103	3.5661	2.1212	3.9268	1.0840	3.4908	2.1278	2.1278
C6	2.4611	1.4958	2.8469	1.3379	2.5103		3.5661	3.9268	2.1212	3.4908	1.0840	2.1278	2.1278
O7	1.2209	4.1516	2.3626	2.3626	3.5661	3.5661		2.6012	2.6012	4.4583	4.4583	4.8980	4.8980
H8	2.1848	3.4867	1.0818	3.4804	2.1212	3.9268	2.6012		4.3502	2.4551	5.0107	4.1235	4.1235
H9	2.1848	3.4867	3.4804	1.0818	3.9268	2.1212	2.6012	4.3502		5.0107	2.4551	4.1235	4.1235
H10	3.4480	2.2096	2.1012	3.9304	1.0840	3.4908	4.4583	2.4551	5.0107		4.3860	2.5387	2.5387
H11	3.4480	2.2096	3.9304	2.1012	3.4908	1.0840	4.4583	5.0107	2.4551	4.3860		2.5387	2.5387
H12	3.7028	1.0964	3.2079	3.2079	2.1278	2.1278	4.8980	4.1235	4.1235	2.5387	2.5387		1.7376
H13	3.7028	1.0964	3.2079	3.2079	2.1278	2.1278	4.8980	4.1235	4.1235	2.5387	2.5387	1.7376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.665	C1	C3	H8	116.218
C1	C4	C6	121.665	C1	C4	H9	116.218
C2	C5	C3	123.065	C2	C5	H10	116.943
C2	C6	C4	123.065	C2	C6	H11	116.943
C3	C1	C4	116.449	C3	C1	O7	121.776
C3	C5	H10	119.992	C4	C1	O7	121.776
C4	C6	H11	119.992	C5	C2	C6	114.091
C5	C2	H12	109.377	C5	C2	H13	109.377
C5	C3	H8	122.117	C6	C2	H12	109.377
C6	C2	H13	109.377	C6	C4	H9	122.117
H12	C2	H13	104.832

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: QCISD/aug-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 C6H6O (2,5-Cyclohexadienone)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)