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	hartrees
Energy at 0K	-306.927386
Energy at 298.15K	-306.934049
HF Energy	-306.701107
Nuclear repulsion energy	266.850326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3235	0.04
2	A₁	3197	3197	7.96
3	A₁	3021	3021	11.05
4	A₁	1721	1721	72.34
5	A₁	1622	1622	103.79
6	A₁	1509	1509	17.67
7	A₁	1447	1447	0.06
8	A₁	1234	1234	7.44
9	A₁	988	988	5.35
10	A₁	894	894	8.48
11	A₁	784	784	0.74
12	A₁	516	516	2.91
13	A₂	1235	1235	0.00
14	A₂	1018	1018	0.00
15	A₂	765	765	0.00
16	A₂	368	368	0.00
17	B₁	3039	3039	10.57
18	B₁	1041	1041	2.44
19	B₁	982	982	12.17
20	B₁	838	838	57.43
21	B₁	588	588	22.32
22	B₁	310	310	3.25
23	B₁	129	129	1.11
24	B₂	3233	3233	23.62
25	B₂	3196	3196	17.11
26	B₂	1670	1670	5.61
27	B₂	1449	1449	26.89
28	B₂	1407	1407	2.92
29	B₂	1321	1321	28.66
30	B₂	1184	1184	11.50
31	B₂	1016	1016	8.25
32	B₂	597	597	1.16
33	B₂	450	450	14.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.107
C2	0.000	0.000	-1.839
C3	0.000	1.258	0.333
C4	0.000	-1.258	0.333
C5	0.000	1.262	-1.018
C6	0.000	-1.262	-1.018
O7	0.000	0.000	2.369
H8	0.000	2.177	0.910
H9	0.000	-2.177	0.910
H10	0.000	2.203	-1.563
H11	0.000	-2.203	-1.563
H12	0.871	0.000	-2.515
H13	-0.871	0.000	-2.515

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9461	1.4766	1.4766	2.4714	2.4714	1.2624	2.1854	2.1854	3.4615	3.4615	3.7249	3.7249
C2	2.9461		2.5099	2.5099	1.5057	1.5057	4.2086	3.5064	3.5064	2.2198	2.2198	1.1024	1.1024
C3	1.4766	2.5099		2.5150	1.3509	2.8588	2.3934	1.0851	3.4821	2.1188	3.9457	3.2325	3.2325
C4	1.4766	2.5099	2.5150		2.8588	1.3509	2.3934	3.4821	1.0851	3.9457	2.1188	3.2325	3.2325
C5	2.4714	1.5057	1.3509	2.8588		2.5240	3.6148	2.1338	3.9421	1.0873	3.5072	2.1428	2.1428
C6	2.4714	1.5057	2.8588	1.3509	2.5240		3.6148	3.9421	2.1338	3.5072	1.0873	2.1428	2.1428
O7	1.2624	4.2086	2.3934	2.3934	3.6148	3.6148		2.6205	2.6205	4.5076	4.5076	4.9611	4.9611
H8	2.1854	3.5064	1.0851	3.4821	2.1338	3.9421	2.6205		4.3530	2.4735	5.0293	4.1501	4.1501
H9	2.1854	3.5064	3.4821	1.0851	3.9421	2.1338	2.6205	4.3530		5.0293	2.4735	4.1501	4.1501
H10	3.4615	2.2198	2.1188	3.9457	1.0873	3.5072	4.5076	2.4735	5.0293		4.4052	2.5525	2.5525
H11	3.4615	2.2198	3.9457	2.1188	3.5072	1.0873	4.5076	5.0293	2.4735	4.4052		2.5525	2.5525
H12	3.7249	1.1024	3.2325	3.2325	2.1428	2.1428	4.9611	4.1501	4.1501	2.5525	2.5525		1.7425
H13	3.7249	1.1024	3.2325	3.2325	2.1428	2.1428	4.9611	4.1501	4.1501	2.5525	2.5525	1.7425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.804	C1	C3	H8	116.265
C1	C4	C6	121.804	C1	C4	H9	116.265
C2	C5	C3	122.862	C2	C5	H10	116.839
C2	C6	C4	122.862	C2	C6	H11	116.839
C3	C1	C4	116.774	C3	C1	O7	121.613
C3	C5	H10	120.299	C4	C1	O7	121.613
C4	C6	H11	120.299	C5	C2	C6	113.894
C5	C2	H12	109.522	C5	C2	H13	109.522
C5	C3	H8	121.931	C6	C2	H12	109.522
C6	C2	H13	109.522	C6	C4	H9	121.931
H12	C2	H13	104.430

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G

States and conformations

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