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	hartrees
Energy at 0K	-306.909950
Energy at 298.15K
HF Energy	-305.645278
Nuclear repulsion energy	268.438656

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.827
C3	0.000	1.258	0.333
C4	0.000	-1.258	0.333
C5	0.000	1.257	-1.012
C6	0.000	-1.257	-1.012
O7	0.000	0.000	2.340
H8	0.000	2.177	0.905
H9	0.000	-2.177	0.905
H10	0.000	2.196	-1.554
H11	0.000	-2.196	-1.554
H12	0.869	0.000	-2.497
H13	-0.869	0.000	-2.497

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9418	1.4808	1.4808	2.4697	2.4697	1.2253	2.1875	2.1875	3.4563	3.4563	3.7149	3.7149
C2	2.9418		2.4996	2.4996	1.4982	1.4982	4.1671	3.4935	3.4935	2.2134	2.2134	1.0976	1.0976
C3	1.4808	2.4996		2.5154	1.3444	2.8512	2.3685	1.0830	3.4824	2.1076	3.9360	3.2167	3.2167
C4	1.4808	2.4996	2.5154		2.8512	1.3444	2.3685	3.4824	1.0830	3.9360	2.1076	3.2167	3.2167
C5	2.4697	1.4982	1.3444	2.8512		2.5133	3.5792	2.1260	3.9325	1.0852	3.4955	2.1313	2.1313
C6	2.4697	1.4982	2.8512	1.3444	2.5133		3.5792	3.9325	2.1260	3.4955	1.0852	2.1313	2.1313
O7	1.2253	4.1671	2.3685	2.3685	3.5792	3.5792		2.6078	2.6078	4.4707	4.4707	4.9145	4.9145
H8	2.1875	3.4935	1.0830	3.4824	2.1260	3.9325	2.6078		4.3548	2.4589	5.0176	4.1316	4.1316
H9	2.1875	3.4935	3.4824	1.0830	3.9325	2.1260	2.6078	4.3548		5.0176	2.4589	4.1316	4.1316
H10	3.4563	2.2134	2.1076	3.9360	1.0852	3.4955	4.4707	2.4589	5.0176		4.3930	2.5436	2.5436
H11	3.4563	2.2134	3.9360	2.1076	3.4955	1.0852	4.4707	5.0176	2.4589	4.3930		2.5436	2.5436
H12	3.7149	1.0976	3.2167	3.2167	2.1313	2.1313	4.9145	4.1316	4.1316	2.5436	2.5436		1.7390
H13	3.7149	1.0976	3.2167	3.2167	2.1313	2.1313	4.9145	4.1316	4.1316	2.5436	2.5436	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.817	C1	C3	H8	116.266
C1	C4	C6	121.817	C1	C4	H9	116.266
C2	C5	C3	123.034	C2	C5	H10	117.015
C2	C6	C4	123.034	C2	C6	H11	117.015
C3	C1	C4	116.276	C3	C1	O7	121.862
C3	C5	H10	119.951	C4	C1	O7	121.862
C4	C6	H11	119.951	C5	C2	C6	114.023
C5	C2	H12	109.410	C5	C2	H13	109.410
C5	C3	H8	121.917	C6	C2	H12	109.410
C6	C2	H13	109.410	C6	C4	H9	121.917
H12	C2	H13	104.770

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

using model chemistry: CCSD(T)/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(T)/cc-pVTZ

States and conformations

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