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	hartrees
Energy at 0K	-306.574739
Energy at 298.15K	-306.581294
HF Energy	-305.562845
Nuclear repulsion energy	266.622839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3095	0.32
2	A₁	3188	3058	7.22
3	A₁	3039	2916	15.94
4	A₁	1791	1719	230.91
5	A₁	1718	1648	8.35
6	A₁	1448	1389	8.30
7	A₁	1413	1356	2.60
8	A₁	1186	1138	5.03
9	A₁	959	920	3.59
10	A₁	895	859	5.54
11	A₁	774	743	2.12
12	A₁	498	477	1.64
13	A₂	1212	1163	0.00
14	A₂	1003	962	0.00
15	A₂	753	722	0.00
16	A₂	353	339	0.00
17	B₁	3071	2946	10.59
18	B₁	1012	971	1.67
19	B₁	961	922	21.15
20	B₁	846	812	36.96
21	B₁	577	553	16.95
22	B₁	289	277	2.22
23	B₁	119	114	0.87
24	B₂	3224	3093	16.65
25	B₂	3187	3057	13.92
26	B₂	1696	1627	1.70
27	B₂	1439	1381	35.65
28	B₂	1394	1337	5.18
29	B₂	1275	1224	22.48
30	B₂	1140	1093	7.82
31	B₂	1004	963	5.31
32	B₂	571	548	0.35
33	B₂	448	430	13.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.126
C2	0.000	0.000	-1.840
C3	0.000	1.266	0.335
C4	0.000	-1.266	0.335
C5	0.000	1.264	-1.018
C6	0.000	-1.264	-1.018
O7	0.000	0.000	2.352
H8	0.000	2.197	0.913
H9	0.000	-2.197	0.913
H10	0.000	2.215	-1.567
H11	0.000	-2.215	-1.567
H12	0.880	0.000	-2.516
H13	-0.880	0.000	-2.516

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9669	1.4935	1.4935	2.4889	2.4889	1.2260	2.2075	2.2075	3.4874	3.4874	3.7475	3.7475
C2	2.9669		2.5170	2.5170	1.5081	1.5081	4.1929	3.5228	3.5228	2.2317	2.2317	1.1094	1.1094
C3	1.4935	2.5170		2.5327	1.3525	2.8690	2.3822	1.0959	3.5115	2.1254	3.9670	3.2414	3.2414
C4	1.4935	2.5170	2.5327		2.8690	1.3525	2.3822	3.5115	1.0959	3.9670	2.1254	3.2414	3.2414
C5	2.4889	1.5081	1.3525	2.8690		2.5278	3.5994	2.1446	3.9632	1.0984	3.5220	2.1488	2.1488
C6	2.4889	1.5081	2.8690	1.3525	2.5278		3.5994	3.9632	2.1446	3.5220	1.0984	2.1488	2.1488
O7	1.2260	4.1929	2.3822	2.3822	3.5994	3.5994		2.6266	2.6266	4.5022	4.5022	4.9476	4.9476
H8	2.2075	3.5228	1.0959	3.5115	2.1446	3.9632	2.6266		4.3943	2.4805	5.0615	4.1669	4.1669
H9	2.2075	3.5228	3.5115	1.0959	3.9632	2.1446	2.6266	4.3943		5.0615	2.4805	4.1669	4.1669
H10	3.4874	2.2317	2.1254	3.9670	1.0984	3.5220	4.5022	2.4805	5.0615		4.4299	2.5653	2.5653
H11	3.4874	2.2317	3.9670	2.1254	3.5220	1.0984	4.5022	5.0615	2.4805	4.4299		2.5653	2.5653
H12	3.7475	1.1094	3.2414	3.2414	2.1488	2.1488	4.9476	4.1669	4.1669	2.5653	2.5653		1.7596
H13	3.7475	1.1094	3.2414	3.2414	2.1488	2.1488	4.9476	4.1669	4.1669	2.5653	2.5653	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.907	C1	C3	H8	116.130
C1	C4	C6	121.907	C1	C4	H9	116.130
C2	C5	C3	123.168	C2	C5	H10	116.920
C2	C6	C4	123.168	C2	C6	H11	116.920
C3	C1	C4	115.976	C3	C1	O7	122.012
C3	C5	H10	119.912	C4	C1	O7	122.012
C4	C6	H11	119.912	C5	C2	C6	113.873
C5	C2	H12	109.412	C5	C2	H13	109.412
C5	C3	H8	121.963	C6	C2	H12	109.412
C6	C2	H13	109.412	C6	C4	H9	121.963
H12	C2	H13	104.939

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

using model chemistry: QCISD/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/cc-pVDZ

States and conformations

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