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	hartrees
Energy at 0K	-306.561229
Energy at 298.15K	-306.567747
HF Energy	-305.549235
Nuclear repulsion energy	268.084377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3079	0.29
2	A₁	3232	3043	7.74
3	A₁	3077	2897	15.56
4	A₁	1798	1693	211.77
5	A₁	1732	1630	20.18
6	A₁	1510	1422	7.17
7	A₁	1450	1365	1.05
8	A₁	1219	1148	4.69
9	A₁	977	920	3.28
10	A₁	903	850	4.87
11	A₁	782	737	2.43
12	A₁	505	475	1.82
13	A₂	1239	1166	0.00
14	A₂	995	937	0.00
15	A₂	753	709	0.00
16	A₂	347	327	0.00
17	B₁	3105	2923	12.67
18	B₁	1021	961	8.39
19	B₁	971	914	8.68
20	B₁	815	768	51.52
21	B₁	572	539	11.09
22	B₁	270	254	2.15
23	B₁	113	106	1.34
24	B₂	3269	3077	18.12
25	B₂	3231	3042	17.41
26	B₂	1714	1613	1.59
27	B₂	1463	1378	33.98
28	B₂	1428	1345	3.19
29	B₂	1310	1233	28.04
30	B₂	1170	1101	7.76
31	B₂	1017	957	4.52
32	B₂	581	547	0.31
33	B₂	453	427	15.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.830
C3	0.000	1.262	0.332
C4	0.000	-1.262	0.332
C5	0.000	1.259	-1.011
C6	0.000	-1.259	-1.011
O7	0.000	0.000	2.343
H8	0.000	2.179	0.906
H9	0.000	-2.179	0.906
H10	0.000	2.197	-1.556
H11	0.000	-2.197	-1.556
H12	0.869	0.000	-2.499
H13	-0.869	0.000	-2.499

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9437	1.4839	1.4839	2.4696	2.4696	1.2299	2.1891	2.1891	3.4572	3.4572	3.7154	3.7154
C2	2.9437		2.5035	2.5035	1.5017	1.5017	4.1737	3.4981	3.4981	2.2135	2.2135	1.0967	1.0967
C3	1.4839	2.5035		2.5231	1.3434	2.8560	2.3742	1.0824	3.4884	2.1072	3.9401	3.2189	3.2189
C4	1.4839	2.5035	2.5231		2.8560	1.3434	2.3742	3.4884	1.0824	3.9401	2.1072	3.2189	3.2189
C5	2.4696	1.5017	1.3434	2.8560		2.5175	3.5831	2.1268	3.9365	1.0846	3.4980	2.1338	2.1338
C6	2.4696	1.5017	2.8560	1.3434	2.5175		3.5831	3.9365	2.1268	3.4980	1.0846	2.1338	2.1338
O7	1.2299	4.1737	2.3742	2.3742	3.5831	3.5831		2.6106	2.6106	4.4757	4.4757	4.9197	4.9197
H8	2.1891	3.4981	1.0824	3.4884	2.1268	3.9365	2.6106		4.3586	2.4623	5.0210	4.1349	4.1349
H9	2.1891	3.4981	3.4884	1.0824	3.9365	2.1268	2.6106	4.3586		5.0210	2.4623	4.1349	4.1349
H10	3.4572	2.2135	2.1072	3.9401	1.0846	3.4980	4.4757	2.4623	5.0210		4.3930	2.5434	2.5434
H11	3.4572	2.2135	3.9401	2.1072	3.4980	1.0846	4.4757	5.0210	2.4623	4.3930		2.5434	2.5434
H12	3.7154	1.0967	3.2189	3.2189	2.1338	2.1338	4.9197	4.1349	4.1349	2.5434	2.5434		1.7387
H13	3.7154	1.0967	3.2189	3.2189	2.1338	2.1338	4.9197	4.1349	4.1349	2.5434	2.5434	1.7387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.653	C1	C3	H8	116.208
C1	C4	C6	121.653	C1	C4	H9	116.208
C2	C5	C3	123.169	C2	C5	H10	116.787
C2	C6	C4	123.169	C2	C6	H11	116.787
C3	C1	C4	116.454	C3	C1	O7	121.773
C3	C5	H10	120.044	C4	C1	O7	121.773
C4	C6	H11	120.044	C5	C2	C6	113.901
C5	C2	H12	109.418	C5	C2	H13	109.418
C5	C3	H8	122.139	C6	C2	H12	109.418
C6	C2	H13	109.418	C6	C4	H9	122.139
H12	C2	H13	104.879

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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