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	hartrees
Energy at 0K	-307.231715
Energy at 298.15K	-307.238282
HF Energy	-306.865719
Nuclear repulsion energy	268.771368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3214	0.59
2	A₁	3179	3179	11.59
3	A₁	3025	3025	12.09
4	A₁	1737	1737	228.19
5	A₁	1690	1690	24.77
6	A₁	1465	1465	19.18
7	A₁	1427	1427	2.13
8	A₁	1203	1203	8.33
9	A₁	968	968	5.46
10	A₁	892	892	8.38
11	A₁	776	776	1.97
12	A₁	506	506	2.64
13	A₂	1225	1225	0.00
14	A₂	996	996	0.00
15	A₂	748	748	0.00
16	A₂	357	357	0.00
17	B₁	3039	3039	9.63
18	B₁	1011	1011	1.99
19	B₁	957	957	23.66
20	B₁	849	849	45.03
21	B₁	573	573	25.44
22	B₁	294	294	2.48
23	B₁	122	122	0.76
24	B₂	3213	3213	22.30
25	B₂	3178	3178	16.60
26	B₂	1662	1662	3.57
27	B₂	1433	1433	34.53
28	B₂	1398	1398	0.85
29	B₂	1286	1286	26.34
30	B₂	1153	1153	11.53
31	B₂	1003	1003	7.93
32	B₂	578	578	1.15
33	B₂	453	453	14.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.822
C3	0.000	1.254	0.331
C4	0.000	-1.254	0.331
C5	0.000	1.256	-1.010
C6	0.000	-1.256	-1.010
O7	0.000	0.000	2.338
H8	0.000	2.174	0.906
H9	0.000	-2.174	0.906
H10	0.000	2.196	-1.555
H11	0.000	-2.196	-1.555
H12	0.866	0.000	-2.499
H13	-0.866	0.000	-2.499

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9360	1.4786	1.4786	2.4675	2.4675	1.2243	2.1841	2.1841	3.4558	3.4558	3.7147	3.7147
C2	2.9360		2.4921	2.4921	1.4954	1.4954	4.1604	3.4883	3.4883	2.2123	2.2123	1.0990	1.0990
C3	1.4786	2.4921		2.5089	1.3413	2.8461	2.3668	1.0844	3.4764	2.1076	3.9321	3.2141	3.2141
C4	1.4786	2.4921	2.5089		2.8461	1.3413	2.3668	3.4764	1.0844	3.9321	2.1076	3.2141	3.2141
C5	2.4675	1.4954	1.3413	2.8461		2.5115	3.5761	2.1247	3.9287	1.0864	3.4945	2.1313	2.1313
C6	2.4675	1.4954	2.8461	1.3413	2.5115		3.5761	3.9287	2.1247	3.4945	1.0864	2.1313	2.1313
O7	1.2243	4.1604	2.3668	2.3668	3.5761	3.5761		2.6036	2.6036	4.4693	4.4693	4.9136	4.9136
H8	2.1841	3.4883	1.0844	3.4764	2.1247	3.9287	2.6036		4.3483	2.4603	5.0151	4.1311	4.1311
H9	2.1841	3.4883	3.4764	1.0844	3.9287	2.1247	2.6036	4.3483		5.0151	2.4603	4.1311	4.1311
H10	3.4558	2.2123	2.1076	3.9321	1.0864	3.4945	4.4693	2.4603	5.0151		4.3922	2.5425	2.5425
H11	3.4558	2.2123	3.9321	2.1076	3.4945	1.0864	4.4693	5.0151	2.4603	4.3922		2.5425	2.5425
H12	3.7147	1.0990	3.2141	3.2141	2.1313	2.1313	4.9136	4.1311	4.1311	2.5425	2.5425		1.7326
H13	3.7147	1.0990	3.2141	3.2141	2.1313	2.1313	4.9136	4.1311	4.1311	2.5425	2.5425	1.7326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.018	C1	C3	H8	116.042
C1	C4	C6	122.018	C1	C4	H9	116.042
C2	C5	C3	122.831	C2	C5	H10	117.052
C2	C6	C4	122.831	C2	C6	H11	117.052
C3	C1	C4	116.077	C3	C1	O7	121.961
C3	C5	H10	120.117	C4	C1	O7	121.961
C4	C6	H11	120.117	C5	C2	C6	114.226
C5	C2	H12	109.519	C5	C2	H13	109.519
C5	C3	H8	121.940	C6	C2	H12	109.519
C6	C2	H13	109.519	C6	C4	H9	121.940
H12	C2	H13	104.049

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

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

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