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	hartrees
Energy at 0K	-306.548337
Energy at 298.15K	-306.554888
HF Energy	-305.550135
Nuclear repulsion energy	268.494626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3076	0.24
2	A₁	3243	3041	6.52
3	A₁	3087	2895	14.55
4	A₁	1849	1734	193.84
5	A₁	1759	1649	2.94
6	A₁	1515	1420	7.25
7	A₁	1457	1366	1.36
8	A₁	1225	1148	3.44
9	A₁	981	920	2.84
10	A₁	907	850	5.73
11	A₁	788	739	2.36
12	A₁	507	476	1.66
13	A₂	1243	1165	0.00
14	A₂	1001	938	0.00
15	A₂	754	707	0.00
16	A₂	350	328	0.00
17	B₁	3116	2922	12.23
18	B₁	1026	962	8.69
19	B₁	975	914	8.53
20	B₁	820	769	50.04
21	B₁	574	538	12.02
22	B₁	274	257	2.47
23	B₁	113	106	1.44
24	B₂	3279	3074	17.21
25	B₂	3242	3040	16.68
26	B₂	1737	1629	1.55
27	B₂	1473	1381	34.74
28	B₂	1434	1345	2.97
29	B₂	1318	1236	26.78
30	B₂	1175	1102	6.98
31	B₂	1022	958	4.20
32	B₂	585	549	0.19
33	B₂	458	430	15.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.827
C3	0.000	1.261	0.332
C4	0.000	-1.261	0.332
C5	0.000	1.258	-1.009
C6	0.000	-1.258	-1.009
O7	0.000	0.000	2.337
H8	0.000	2.178	0.906
H9	0.000	-2.178	0.906
H10	0.000	2.195	-1.553
H11	0.000	-2.195	-1.553
H12	0.869	0.000	-2.496
H13	-0.869	0.000	-2.496

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9402	1.4834	1.4834	2.4666	2.4666	1.2238	2.1880	2.1880	3.4537	3.4537	3.7116	3.7116
C2	2.9402		2.5002	2.5002	1.5010	1.5010	4.1640	3.4946	3.4946	2.2123	2.2123	1.0961	1.0961
C3	1.4834	2.5002		2.5220	1.3404	2.8535	2.3686	1.0818	3.4867	2.1038	3.9369	3.2153	3.2153
C4	1.4834	2.5002	2.5220		2.8535	1.3404	2.3686	3.4867	1.0818	3.9369	2.1038	3.2153	3.2153
C5	2.4666	1.5010	1.3404	2.8535		2.5162	3.5741	2.1238	3.9334	1.0840	3.4961	2.1327	2.1327
C6	2.4666	1.5010	2.8535	1.3404	2.5162		3.5741	3.9334	2.1238	3.4961	1.0840	2.1327	2.1327
O7	1.2238	4.1640	2.3686	2.3686	3.5741	3.5741		2.6063	2.6063	4.4667	4.4667	4.9098	4.9098
H8	2.1880	3.4946	1.0818	3.4867	2.1238	3.9334	2.6063		4.3563	2.4588	5.0172	4.1311	4.1311
H9	2.1880	3.4946	3.4867	1.0818	3.9334	2.1238	2.6063	4.3563		5.0172	2.4588	4.1311	4.1311
H10	3.4537	2.2123	2.1038	3.9369	1.0840	3.4961	4.4667	2.4588	5.0172		4.3906	2.5421	2.5421
H11	3.4537	2.2123	3.9369	2.1038	3.4961	1.0840	4.4667	5.0172	2.4588	4.3906		2.5421	2.5421
H12	3.7116	1.0961	3.2153	3.2153	2.1327	2.1327	4.9098	4.1311	4.1311	2.5421	2.5421		1.7377
H13	3.7116	1.0961	3.2153	3.2153	2.1327	2.1327	4.9098	4.1311	4.1311	2.5421	2.5421	1.7377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.656	C1	C3	H8	116.188
C1	C4	C6	121.656	C1	C4	H9	116.188
C2	C5	C3	123.174	C2	C5	H10	116.788
C2	C6	C4	123.174	C2	C6	H11	116.788
C3	C1	C4	116.439	C3	C1	O7	121.780
C3	C5	H10	120.038	C4	C1	O7	121.780
C4	C6	H11	120.038	C5	C2	C6	113.900
C5	C2	H12	109.422	C5	C2	H13	109.422
C5	C3	H8	122.156	C6	C2	H12	109.422
C6	C2	H13	109.422	C6	C4	H9	122.156
H12	C2	H13	104.864

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)