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	hartrees
Energy at 0K	-306.582305
Energy at 298.15K	-306.588778
HF Energy	-305.537330
Nuclear repulsion energy	267.594978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3204	3110
2	A₁	3167	3074
3	A₁	3015	2926
4	A₁	1765	1713
5	A₁	1701	1651
6	A₁	1497	1453
7	A₁	1434	1392
8	A₁	1212	1176
9	A₁	973	944
10	A₁	897	870
11	A₁	779	756
12	A₁	502	487
13	A₂	1227	1191
14	A₂	967	939
15	A₂	743	721
16	A₂	345	335
17	B₁	3038	2949
18	B₁	1004	974
19	B₁	952	924
20	B₁	812	788
21	B₁	568	551
22	B₁	275	267
23	B₁	120	116
24	B₂	3202	3108
25	B₂	3166	3073
26	B₂	1678	1629
27	B₂	1447	1405
28	B₂	1414	1372
29	B₂	1302	1263
30	B₂	1164	1130
31	B₂	1011	981
32	B₂	578	561
33	B₂	449	436

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.833
C3	0.000	1.261	0.334
C4	0.000	-1.261	0.334
C5	0.000	1.259	-1.014
C6	0.000	-1.259	-1.014
O7	0.000	0.000	2.348
H8	0.000	2.184	0.913
H9	0.000	-2.184	0.913
H10	0.000	2.204	-1.562
H11	0.000	-2.204	-1.562
H12	0.874	0.000	-2.508
H13	-0.874	0.000	-2.508

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9465	1.4821	1.4821	2.4724	2.4724	1.2338	2.1933	2.1933	3.4665	3.4665	3.7259	3.7259
C2	2.9465		2.5071	2.5071	1.5020	1.5020	4.1804	3.5089	3.5089	2.2207	2.2207	1.1043	1.1043
C3	1.4821	2.5071		2.5212	1.3483	2.8578	2.3754	1.0901	3.4931	2.1178	3.9496	3.2300	3.2300
C4	1.4821	2.5071	2.5212		2.8578	1.3483	2.3754	3.4931	1.0901	3.9496	2.1178	3.2300	3.2300
C5	2.4724	1.5020	1.3483	2.8578		2.5184	3.5896	2.1378	3.9460	1.0922	3.5064	2.1405	2.1405
C6	2.4724	1.5020	2.8578	1.3483	2.5184		3.5896	3.9460	2.1378	3.5064	1.0922	2.1405	2.1405
O7	1.2338	4.1804	2.3754	2.3754	3.5896	3.5896		2.6129	2.6129	4.4879	4.4879	4.9338	4.9338
H8	2.1933	3.5089	1.0901	3.4931	2.1378	3.9460	2.6129		4.3682	2.4753	5.0382	4.1523	4.1523
H9	2.1933	3.5089	3.4931	1.0901	3.9460	2.1378	2.6129	4.3682		5.0382	2.4753	4.1523	4.1523
H10	3.4665	2.2207	2.1178	3.9496	1.0922	3.5064	4.4879	2.4753	5.0382		4.4083	2.5529	2.5529
H11	3.4665	2.2207	3.9496	2.1178	3.5064	1.0922	4.4879	5.0382	2.4753	4.4083		2.5529	2.5529
H12	3.7259	1.1043	3.2300	3.2300	2.1405	2.1405	4.9338	4.1523	4.1523	2.5529	2.5529		1.7472
H13	3.7259	1.1043	3.2300	3.2300	2.1405	2.1405	4.9338	4.1523	4.1523	2.5529	2.5529	1.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.667	C1	C3	H8	116.181
C1	C4	C6	121.667	C1	C4	H9	116.181
C2	C5	C3	123.097	C2	C5	H10	116.863
C2	C6	C4	123.097	C2	C6	H11	116.863
C3	C1	C4	116.544	C3	C1	O7	121.728
C3	C5	H10	120.040	C4	C1	O7	121.728
C4	C6	H11	120.040	C5	C2	C6	113.929
C5	C2	H12	109.479	C5	C2	H13	109.479
C5	C3	H8	122.152	C6	C2	H12	109.479
C6	C2	H13	109.479	C6	C4	H9	122.152
H12	C2	H13	104.577

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

using model chemistry: CCSD(T)=FULL/6-31G*

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/6-31G*

States and conformations

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