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	hartrees
Energy at 0K	-306.566275
Energy at 298.15K	-306.572608
HF Energy	-305.557597
Nuclear repulsion energy	268.467705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3078	0.00
2	A₁	3243	3046	5.16
3	A₁	3085	2898	5.90
4	A₁	1733	1628	144.63
5	A₁	1677	1575	61.99
6	A₁	1479	1389	18.67
7	A₁	1440	1353	1.19
8	A₁	1214	1140	6.46
9	A₁	973	914	3.85
10	A₁	907	852	10.24
11	A₁	789	741	2.54
12	A₁	504	473	1.80
13	A₂	1207	1133	0.00
14	A₂	977	917	0.00
15	A₂	740	695	0.00
16	A₂	336	315	0.00
17	B₁	3121	2931	3.12
18	B₁	993	933	12.05
19	B₁	950	892	15.47
20	B₁	764	717	56.11
21	B₁	544	511	14.41
22	B₁	203	190	2.30
23	B₁	97	91	1.34
24	B₂	3276	3077	12.59
25	B₂	3243	3046	12.65
26	B₂	1674	1573	3.11
27	B₂	1459	1370	38.24
28	B₂	1414	1328	1.38
29	B₂	1310	1230	24.20
30	B₂	1164	1094	7.16
31	B₂	1019	957	5.68
32	B₂	581	546	1.17
33	B₂	451	424	13.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.106
C2	0.000	0.000	-1.825
C3	0.000	1.254	0.334
C4	0.000	-1.254	0.334
C5	0.000	1.253	-1.015
C6	0.000	-1.253	-1.015
O7	0.000	0.000	2.347
H8	0.000	2.174	0.904
H9	0.000	-2.174	0.904
H10	0.000	2.193	-1.554
H11	0.000	-2.193	-1.554
H12	0.868	0.000	-2.494
H13	-0.868	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9313	1.4729	1.4729	2.4631	2.4631	1.2414	2.1830	2.1830	3.4475	3.4475	3.7033	3.7033
C2	2.9313		2.4968	2.4968	1.4927	1.4927	4.1726	3.4890	3.4890	2.2101	2.2101	1.0958	1.0958
C3	1.4729	2.4968		2.5082	1.3481	2.8468	2.3723	1.0820	3.4749	2.1083	3.9304	3.2129	3.2129
C4	1.4729	2.4968	2.5082		2.8468	1.3481	2.3723	3.4749	1.0820	3.9304	2.1083	3.2129	3.2129
C5	2.4631	1.4927	1.3481	2.8468		2.5066	3.5878	2.1277	3.9274	1.0838	3.4886	2.1246	2.1246
C6	2.4631	1.4927	2.8468	1.3481	2.5066		3.5878	3.9274	2.1277	3.4886	1.0838	2.1246	2.1246
O7	1.2414	4.1726	2.3723	2.3723	3.5878	3.5878		2.6093	2.6093	4.4755	4.4755	4.9187	4.9187
H8	2.1830	3.4890	1.0820	3.4749	2.1277	3.9274	2.6093		4.3474	2.4578	5.0111	4.1262	4.1262
H9	2.1830	3.4890	3.4749	1.0820	3.9274	2.1277	2.6093	4.3474		5.0111	2.4578	4.1262	4.1262
H10	3.4475	2.2101	2.1083	3.9304	1.0838	3.4886	4.4755	2.4578	5.0111		4.3867	2.5394	2.5394
H11	3.4475	2.2101	3.9304	2.1083	3.4886	1.0838	4.4755	5.0111	2.4578	4.3867		2.5394	2.5394
H12	3.7033	1.0958	3.2129	3.2129	2.1246	2.1246	4.9187	4.1262	4.1262	2.5394	2.5394		1.7358
H13	3.7033	1.0958	3.2129	3.2129	2.1246	2.1246	4.9187	4.1262	4.1262	2.5394	2.5394	1.7358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.591	C1	C3	H8	116.569
C1	C4	C6	121.591	C1	C4	H9	116.569
C2	C5	C3	122.937	C2	C5	H10	117.253
C2	C6	C4	122.937	C2	C6	H11	117.253
C3	C1	C4	116.748	C3	C1	O7	121.626
C3	C5	H10	119.809	C4	C1	O7	121.626
C4	C6	H11	119.809	C5	C2	C6	114.196
C5	C2	H12	109.367	C5	C2	H13	109.367
C5	C3	H8	121.840	C6	C2	H12	109.367
C6	C2	H13	109.367	C6	C4	H9	121.840
H12	C2	H13	104.752

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

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