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	hartrees
Energy at 0K	-306.613983
Energy at 298.15K
HF Energy	-305.561062
Nuclear repulsion energy	266.002854

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.128
C2	0.000	0.000	-1.845
C3	0.000	1.267	0.337
C4	0.000	-1.267	0.337
C5	0.000	1.266	-1.022
C6	0.000	-1.266	-1.022
O7	0.000	0.000	2.360
H8	0.000	2.200	0.916
H9	0.000	-2.200	0.916
H10	0.000	2.219	-1.571
H11	0.000	-2.219	-1.571
H12	0.881	0.000	-2.523
H13	-0.881	0.000	-2.523

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9736	1.4940	1.4940	2.4954	2.4954	1.2315	2.2100	2.2100	3.4948	3.4948	3.7558	3.7558
C2	2.9736		2.5231	2.5231	1.5099	1.5099	4.2050	3.5300	3.5300	2.2358	2.2358	1.1113	1.1113
C3	1.4940	2.5231		2.5340	1.3589	2.8743	2.3871	1.0978	3.5147	2.1326	3.9741	3.2492	3.2492
C4	1.4940	2.5231	2.5340		2.8743	1.3589	2.3871	3.5147	1.0978	3.9741	2.1326	3.2492	3.2492
C5	2.4954	1.5099	1.3589	2.8743		2.5317	3.6112	2.1511	3.9706	1.1002	3.5279	2.1517	2.1517
C6	2.4954	1.5099	2.8743	1.3589	2.5317		3.6112	3.9706	2.1511	3.5279	1.1002	2.1517	2.1517
O7	1.2315	4.2050	2.3871	2.3871	3.6112	3.6112		2.6314	2.6314	4.5144	4.5144	4.9614	4.9614
H8	2.2100	3.5300	1.0978	3.5147	2.1511	3.9706	2.6314		4.3995	2.4873	5.0707	4.1758	4.1758
H9	2.2100	3.5300	3.5147	1.0978	3.9706	2.1511	2.6314	4.3995		5.0707	2.4873	4.1758	4.1758
H10	3.4948	2.2358	2.1326	3.9741	1.1002	3.5279	4.5144	2.4873	5.0707		4.4380	2.5700	2.5700
H11	3.4948	2.2358	3.9741	2.1326	3.5279	1.1002	4.5144	5.0707	2.4873	4.4380		2.5700	2.5700
H12	3.7558	1.1113	3.2492	3.2492	2.1517	2.1517	4.9614	4.1758	4.1758	2.5700	2.5700		1.7618
H13	3.7558	1.1113	3.2492	3.2492	2.1517	2.1517	4.9614	4.1758	4.1758	2.5700	2.5700	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.950	C1	C3	H8	116.173
C1	C4	C6	121.950	C1	C4	H9	116.173
C2	C5	C3	123.079	C2	C5	H10	117.010
C2	C6	C4	123.079	C2	C6	H11	117.010
C3	C1	C4	116.004	C3	C1	O7	121.998
C3	C5	H10	119.911	C4	C1	O7	121.998
C4	C6	H11	119.911	C5	C2	C6	113.938
C5	C2	H12	109.410	C5	C2	H13	109.410
C5	C3	H8	121.877	C6	C2	H12	109.410
C6	C2	H13	109.410	C6	C4	H9	121.877
H12	C2	H13	104.871

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

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

States and conformations

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