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	hartrees
Energy at 0K	-306.911282
Energy at 298.15K
HF Energy	-305.645138
Nuclear repulsion energy	268.358995

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.115
C2	0.000	0.000	-1.828
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	2.341
H8	0.000	2.178	0.904
H9	0.000	-2.178	0.904
H10	0.000	2.197	-1.555
H11	0.000	-2.197	-1.555
H12	0.870	0.000	-2.498
H13	-0.870	0.000	-2.498

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9431	1.4812	1.4812	2.4707	2.4707	1.2259	2.1879	2.1879	3.4575	3.4575	3.7162	3.7162
C2	2.9431		2.5002	2.5002	1.4985	1.4985	4.1689	3.4941	3.4941	2.2138	2.2138	1.0977	1.0977
C3	1.4812	2.5002		2.5156	1.3448	2.8517	2.3696	1.0831	3.4828	2.1082	3.9367	3.2173	3.2173
C4	1.4812	2.5002	2.5156		2.8517	1.3448	2.3696	3.4828	1.0831	3.9367	2.1082	3.2173	3.2173
C5	2.4707	1.4985	1.3448	2.8517		2.5137	3.5808	2.1263	3.9332	1.0854	3.4961	2.1316	2.1316
C6	2.4707	1.4985	2.8517	1.3448	2.5137		3.5808	3.9332	2.1263	3.4961	1.0854	2.1316	2.1316
O7	1.2259	4.1689	2.3696	2.3696	3.5808	3.5808		2.6088	2.6088	4.4725	4.4725	4.9164	4.9164
H8	2.1879	3.4941	1.0831	3.4828	2.1263	3.9332	2.6088		4.3555	2.4594	5.0185	4.1322	4.1322
H9	2.1879	3.4941	3.4828	1.0831	3.9332	2.1263	2.6088	4.3555		5.0185	2.4594	4.1322	4.1322
H10	3.4575	2.2138	2.1082	3.9367	1.0854	3.4961	4.4725	2.4594	5.0185		4.3938	2.5440	2.5440
H11	3.4575	2.2138	3.9367	2.1082	3.4961	1.0854	4.4725	5.0185	2.4594	4.3938		2.5440	2.5440
H12	3.7162	1.0977	3.2173	3.2173	2.1316	2.1316	4.9164	4.1322	4.1322	2.5440	2.5440		1.7390
H13	3.7162	1.0977	3.2173	3.2173	2.1316	2.1316	4.9164	4.1322	4.1322	2.5440	2.5440	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.840	C1	C3	H8	116.259
C1	C4	C6	121.840	C1	C4	H9	116.259
C2	C5	C3	123.031	C2	C5	H10	117.008
C2	C6	C4	123.031	C2	C6	H11	117.008
C3	C1	C4	116.241	C3	C1	O7	121.880
C3	C5	H10	119.961	C4	C1	O7	121.880
C4	C6	H11	119.961	C5	C2	C6	114.018
C5	C2	H12	109.410	C5	C2	H13	109.410
C5	C3	H8	121.901	C6	C2	H12	109.410
C6	C2	H13	109.410	C6	C4	H9	121.901
H12	C2	H13	104.774

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

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

States and conformations

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