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	hartrees
Energy at 0K	-306.849865
Energy at 298.15K
HF Energy	-305.646975
Nuclear repulsion energy	269.241850

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.821
C3	0.000	1.257	0.331
C4	0.000	-1.257	0.331
C5	0.000	1.255	-1.006
C6	0.000	-1.255	-1.006
O7	0.000	0.000	2.329
H8	0.000	2.175	0.902
H9	0.000	-2.175	0.902
H10	0.000	2.192	-1.549
H11	0.000	-2.192	-1.549
H12	0.868	0.000	-2.489
H13	-0.868	0.000	-2.489

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9334	1.4803	1.4803	2.4621	2.4621	1.2169	2.1848	2.1848	3.4476	3.4476	3.7047	3.7047
C2	2.9334		2.4921	2.4921	1.4960	1.4960	4.1503	3.4848	3.4848	2.2088	2.2088	1.0954	1.0954
C3	1.4803	2.4921		2.5143	1.3369	2.8453	2.3610	1.0808	3.4790	2.0991	3.9279	3.2072	3.2072
C4	1.4803	2.4921	2.5143		2.8453	1.3369	2.3610	3.4790	1.0808	3.9279	2.0991	3.2072	3.2072
C5	2.4621	1.4960	1.3369	2.8453		2.5090	3.5635	2.1184	3.9243	1.0831	3.4889	2.1277	2.1277
C6	2.4621	1.4960	2.8453	1.3369	2.5090		3.5635	3.9243	2.1184	3.4889	1.0831	2.1277	2.1277
O7	1.2169	4.1503	2.3610	2.3610	3.5635	3.5635		2.6011	2.6011	4.4546	4.4546	4.8960	4.8960
H8	2.1848	3.4848	1.0808	3.4790	2.1184	3.9243	2.6011		4.3493	2.4509	5.0073	4.1211	4.1211
H9	2.1848	3.4848	3.4790	1.0808	3.9243	2.1184	2.6011	4.3493		5.0073	2.4509	4.1211	4.1211
H10	3.4476	2.2088	2.0991	3.9279	1.0831	3.4889	4.4546	2.4509	5.0073		4.3839	2.5382	2.5382
H11	3.4476	2.2088	3.9279	2.0991	3.4889	1.0831	4.4546	5.0073	2.4509	4.3839		2.5382	2.5382
H12	3.7047	1.0954	3.2072	3.2072	2.1277	2.1277	4.8960	4.1211	4.1211	2.5382	2.5382		1.7360
H13	3.7047	1.0954	3.2072	3.2072	2.1277	2.1277	4.8960	4.1211	4.1211	2.5382	2.5382	1.7360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.758	C1	C3	H8	116.219
C1	C4	C6	121.758	C1	C4	H9	116.219
C2	C5	C3	123.119	C2	C5	H10	116.929
C2	C6	C4	123.119	C2	C6	H11	116.929
C3	C1	C4	116.258	C3	C1	O7	121.871
C3	C5	H10	119.952	C4	C1	O7	121.871
C4	C6	H11	119.952	C5	C2	C6	113.987
C5	C2	H12	109.408	C5	C2	H13	109.408
C5	C3	H8	122.022	C6	C2	H12	109.408
C6	C2	H13	109.408	C6	C4	H9	122.022
H12	C2	H13	104.821

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

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

States and conformations

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