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	hartrees
Energy at 0K	-306.097715
Energy at 298.15K	-306.104207
HF Energy	-305.407758
Nuclear repulsion energy	265.159134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3049	0.02
2	A₁	3143	3016	8.29
3	A₁	2988	2867	16.25
4	A₁	1754	1683	74.48
5	A₁	1679	1611	36.08
6	A₁	1530	1468	9.05
7	A₁	1442	1384	0.24
8	A₁	1231	1181	2.93
9	A₁	983	943	2.32
10	A₁	880	845	6.33
11	A₁	771	739	1.53
12	A₁	508	488	1.57
13	A₂	1234	1184	0.00
14	A₂	970	930	0.00
15	A₂	733	704	0.00
16	A₂	353	339	0.00
17	B₁	3007	2885	16.36
18	B₁	1034	992	11.26
19	B₁	952	914	1.01
20	B₁	778	747	65.64
21	B₁	564	542	16.39
22	B₁	279	267	2.35
23	B₁	107	103	1.83
24	B₂	3174	3046	29.72
25	B₂	3142	3014	16.45
26	B₂	1691	1623	2.11
27	B₂	1441	1383	20.93
28	B₂	1405	1348	4.84
29	B₂	1317	1264	25.04
30	B₂	1181	1133	10.16
31	B₂	1004	964	6.62
32	B₂	591	567	0.42
33	B₂	452	434	15.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.854
C3	0.000	1.272	0.336
C4	0.000	-1.272	0.336
C5	0.000	1.273	-1.020
C6	0.000	-1.273	-1.020
O7	0.000	0.000	2.374
H8	0.000	2.198	0.918
H9	0.000	-2.198	0.918
H10	0.000	2.219	-1.571
H11	0.000	-2.219	-1.571
H12	0.880	0.000	-2.528
H13	-0.880	0.000	-2.528

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9714	1.4929	1.4929	2.4875	2.4875	1.2565	2.2065	2.2065	3.4855	3.4855	3.7502	3.7502
C2	2.9714		2.5329	2.5329	1.5220	1.5220	4.2278	3.5376	3.5376	2.2371	2.2371	1.1083	1.1083
C3	1.4929	2.5329		2.5446	1.3559	2.8839	2.4022	1.0931	3.5183	2.1288	3.9780	3.2553	3.2553
C4	1.4929	2.5329	2.5446		2.8839	1.3559	2.4022	3.5183	1.0931	3.9780	2.1288	3.2553	3.2553
C5	2.4875	1.5220	1.3559	2.8839		2.5459	3.6244	2.1472	3.9749	1.0947	3.5352	2.1610	2.1610
C6	2.4875	1.5220	2.8839	1.3559	2.5459		3.6244	3.9749	2.1472	3.5352	1.0947	2.1610	2.1610
O7	1.2565	4.2278	2.4022	2.4022	3.6244	3.6244		2.6359	2.6359	4.5256	4.5256	4.9803	4.9803
H8	2.2065	3.5376	1.0931	3.5183	2.1472	3.9749	2.6359		4.3950	2.4888	5.0695	4.1810	4.1810
H9	2.2065	3.5376	3.5183	1.0931	3.9749	2.1472	2.6359	4.3950		5.0695	2.4888	4.1810	4.1810
H10	3.4855	2.2371	2.1288	3.9780	1.0947	3.5352	4.5256	2.4888	5.0695		4.4382	2.5721	2.5721
H11	3.4855	2.2371	3.9780	2.1288	3.5352	1.0947	4.5256	5.0695	2.4888	4.4382		2.5721	2.5721
H12	3.7502	1.1083	3.2553	3.2553	2.1610	2.1610	4.9803	4.1810	4.1810	2.5721	2.5721		1.7595
H13	3.7502	1.1083	3.2553	3.2553	2.1610	2.1610	4.9803	4.1810	4.1810	2.5721	2.5721	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.578	C1	C3	H8	116.279
C1	C4	C6	121.578	C1	C4	H9	116.279
C2	C5	C3	123.211	C2	C5	H10	116.556
C2	C6	C4	123.211	C2	C6	H11	116.556
C3	C1	C4	116.902	C3	C1	O7	121.549
C3	C5	H10	120.232	C4	C1	O7	121.549
C4	C6	H11	120.232	C5	C2	C6	113.519
C5	C2	H12	109.476	C5	C2	H13	109.476
C5	C3	H8	122.143	C6	C2	H12	109.476
C6	C2	H13	109.476	C6	C4	H9	122.143
H12	C2	H13	105.074

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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