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	hartrees
Energy at 0K	-306.631302
Energy at 298.15K
HF Energy	-305.560770
Nuclear repulsion energy	266.115693

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.127
C2	0.000	0.000	-1.844
C3	0.000	1.264	0.336
C4	0.000	-1.264	0.336
C5	0.000	1.264	-1.023
C6	0.000	-1.264	-1.023
O7	0.000	0.000	2.364
H8	0.000	2.197	0.913
H9	0.000	-2.197	0.913
H10	0.000	2.216	-1.571
H11	0.000	-2.216	-1.571
H12	0.879	0.000	-2.522
H13	-0.879	0.000	-2.522

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9709	1.4915	1.4915	2.4941	2.4941	1.2364	2.2074	2.2074	3.4922	3.4922	3.7533	3.7533
C2	2.9709		2.5195	2.5195	1.5068	1.5068	4.2073	3.5250	3.5250	2.2331	2.2331	1.1104	1.1104
C3	1.4915	2.5195		2.5283	1.3587	2.8699	2.3896	1.0970	3.5089	2.1317	3.9689	3.2459	3.2459
C4	1.4915	2.5195	2.5283		2.8699	1.3587	2.3896	3.5089	1.0970	3.9689	2.1317	3.2459	3.2459
C5	2.4941	1.5068	1.3587	2.8699		2.5275	3.6147	2.1492	3.9654	1.0993	3.5232	2.1485	2.1485
C6	2.4941	1.5068	2.8699	1.3587	2.5275		3.6147	3.9654	2.1492	3.5232	1.0993	2.1485	2.1485
O7	1.2364	4.2073	2.3896	2.3896	3.6147	3.6147		2.6327	2.6327	4.5163	4.5163	4.9638	4.9638
H8	2.2074	3.5250	1.0970	3.5089	2.1492	3.9654	2.6327		4.3940	2.4845	5.0647	4.1709	4.1709
H9	2.2074	3.5250	3.5089	1.0970	3.9654	2.1492	2.6327	4.3940		5.0647	2.4845	4.1709	4.1709
H10	3.4922	2.2331	2.1317	3.9689	1.0993	3.5232	4.5163	2.4845	5.0647		4.4329	2.5669	2.5669
H11	3.4922	2.2331	3.9689	2.1317	3.5232	1.0993	4.5163	5.0647	2.4845	4.4329		2.5669	2.5669
H12	3.7533	1.1104	3.2459	3.2459	2.1485	2.1485	4.9638	4.1709	4.1709	2.5669	2.5669		1.7587
H13	3.7533	1.1104	3.2459	3.2459	2.1485	2.1485	4.9638	4.1709	4.1709	2.5669	2.5669	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.034	C1	C3	H8	116.200
C1	C4	C6	122.034	C1	C4	H9	116.200
C2	C5	C3	123.017	C2	C5	H10	117.075
C2	C6	C4	123.017	C2	C6	H11	117.075
C3	C1	C4	115.898	C3	C1	O7	122.051
C3	C5	H10	119.908	C4	C1	O7	122.051
C4	C6	H11	119.908	C5	C2	C6	114.001
C5	C2	H12	109.423	C5	C2	H13	109.423
C5	C3	H8	121.767	C6	C2	H12	109.423
C6	C2	H13	109.423	C6	C4	H9	121.767
H12	C2	H13	104.737

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

using model chemistry: MP4=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: MP4=FULL/cc-pVDZ

States and conformations

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