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	hartrees
Energy at 0K	-306.628973
Energy at 298.15K
HF Energy	-305.561606
Nuclear repulsion energy	266.261236

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.127
C2	0.000	0.000	-1.843
C3	0.000	1.266	0.337
C4	0.000	-1.266	0.337
C5	0.000	1.265	-1.021
C6	0.000	-1.265	-1.021
O7	0.000	0.000	2.357
H8	0.000	2.198	0.915
H9	0.000	-2.198	0.915
H10	0.000	2.217	-1.570
H11	0.000	-2.217	-1.570
H12	0.880	0.000	-2.520
H13	-0.880	0.000	-2.520

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9700	1.4923	1.4923	2.4926	2.4926	1.2305	2.2078	2.2078	3.4911	3.4911	3.7516	3.7516
C2	2.9700		2.5207	2.5207	1.5085	1.5085	4.2005	3.5268	3.5268	2.2339	2.2339	1.1102	1.1102
C3	1.4923	2.5207		2.5318	1.3577	2.8719	2.3845	1.0968	3.5116	2.1307	3.9707	3.2462	3.2462
C4	1.4923	2.5207	2.5318		2.8719	1.3577	2.3845	3.5116	1.0968	3.9707	2.1307	3.2462	3.2462
C5	2.4926	1.5085	1.3577	2.8719		2.5296	3.6074	2.1493	3.9671	1.0992	3.5249	2.1497	2.1497
C6	2.4926	1.5085	2.8719	1.3577	2.5296		3.6074	3.9671	2.1493	3.5249	1.0992	2.1497	2.1497
O7	1.2305	4.2005	2.3845	2.3845	3.6074	3.6074		2.6285	2.6285	4.5099	4.5099	4.9562	4.9562
H8	2.2078	3.5268	1.0968	3.5116	2.1493	3.9671	2.6285		4.3953	2.4853	5.0662	4.1721	4.1721
H9	2.2078	3.5268	3.5116	1.0968	3.9671	2.1493	2.6285	4.3953		5.0662	2.4853	4.1721	4.1721
H10	3.4911	2.2339	2.1307	3.9707	1.0992	3.5249	4.5099	2.4853	5.0662		4.4342	2.5676	2.5676
H11	3.4911	2.2339	3.9707	2.1307	3.5249	1.0992	4.5099	5.0662	2.4853	4.4342		2.5676	2.5676
H12	3.7516	1.1102	3.2462	3.2462	2.1497	2.1497	4.9562	4.1721	4.1721	2.5676	2.5676		1.7599
H13	3.7516	1.1102	3.2462	3.2462	2.1497	2.1497	4.9562	4.1721	4.1721	2.5676	2.5676	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.925	C1	C3	H8	116.183
C1	C4	C6	121.925	C1	C4	H9	116.183
C2	C5	C3	123.071	C2	C5	H10	117.017
C2	C6	C4	123.071	C2	C6	H11	117.017
C3	C1	C4	116.054	C3	C1	O7	121.973
C3	C5	H10	119.912	C4	C1	O7	121.973
C4	C6	H11	119.912	C5	C2	C6	113.954
C5	C2	H12	109.409	C5	C2	H13	109.409
C5	C3	H8	121.892	C6	C2	H12	109.409
C6	C2	H13	109.409	C6	C4	H9	121.892
H12	C2	H13	104.854

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

using model chemistry: CCSD(T)=FULL/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 C6H6O (2,5-Cyclohexadienone)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

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