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	hartrees
Energy at 0K	-304.510269
Energy at 298.15K	-304.516866
HF Energy	-303.824020
Nuclear repulsion energy	265.722711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3044	0.22
2	A₁	3146	3009	5.56
3	A₁	3017	2886	9.36
4	A₁	1752	1676	49.33
5	A₁	1689	1616	10.30
6	A₁	1543	1476	7.91
7	A₁	1450	1387	1.67
8	A₁	1250	1195	2.03
9	A₁	978	935	1.43
10	A₁	851	814	4.80
11	A₁	740	708	2.04
12	A₁	512	490	0.99
13	A₂	1275	1220	0.00
14	A₂	1022	978	0.00
15	A₂	761	728	0.00
16	A₂	369	353	0.00
17	B₁	3037	2905	10.25
18	B₁	1039	993	2.12
19	B₁	992	949	16.63
20	B₁	864	826	50.38
21	B₁	590	564	31.31
22	B₁	308	295	1.58
23	B₁	115	110	0.77
24	B₂	3180	3041	21.48
25	B₂	3144	3007	12.66
26	B₂	1683	1610	1.63
27	B₂	1434	1372	9.22
28	B₂	1388	1328	5.90
29	B₂	1292	1236	23.10
30	B₂	1167	1116	25.08
31	B₂	975	933	9.15
32	B₂	586	560	1.06
33	B₂	444	425	11.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.129
C2	0.000	0.000	-1.857
C3	0.000	1.265	0.328
C4	0.000	-1.265	0.328
C5	0.000	1.271	-1.017
C6	0.000	-1.271	-1.017
O7	0.000	0.000	2.374
H8	0.000	2.190	0.903
H9	0.000	-2.190	0.903
H10	0.000	2.214	-1.565
H11	0.000	-2.214	-1.565
H12	0.884	0.000	-2.519
H13	-0.884	0.000	-2.519

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9866	1.4976	1.4976	2.4938	2.4938	1.2449	2.2020	2.2020	3.4871	3.4871	3.7536	3.7536
C2	2.9866		2.5256	2.5256	1.5239	1.5239	4.2315	3.5238	3.5238	2.2335	2.2335	1.1038	1.1038
C3	1.4976	2.5256		2.5309	1.3447	2.8708	2.4056	1.0889	3.5033	2.1174	3.9612	3.2386	3.2386
C4	1.4976	2.5256	2.5309		2.8708	1.3447	2.4056	3.5033	1.0889	3.9612	2.1174	3.2386	3.2386
C5	2.4938	1.5239	1.3447	2.8708		2.5418	3.6209	2.1282	3.9578	1.0910	3.5280	2.1572	2.1572
C6	2.4938	1.5239	2.8708	1.3447	2.5418		3.6209	3.9578	2.1282	3.5280	1.0910	2.1572	2.1572
O7	1.2449	4.2315	2.4056	2.4056	3.6209	3.6209		2.6386	2.6386	4.5185	4.5185	4.9722	4.9722
H8	2.2020	3.5238	1.0889	3.5033	2.1282	3.9578	2.6386		4.3807	2.4677	5.0487	4.1578	4.1578
H9	2.2020	3.5238	3.5033	1.0889	3.9578	2.1282	2.6386	4.3807		5.0487	2.4677	4.1578	4.1578
H10	3.4871	2.2335	2.1174	3.9612	1.0910	3.5280	4.5185	2.4677	5.0487		4.4284	2.5679	2.5679
H11	3.4871	2.2335	3.9612	2.1174	3.5280	1.0910	4.5185	5.0487	2.4677	4.4284		2.5679	2.5679
H12	3.7536	1.1038	3.2386	3.2386	2.1572	2.1572	4.9722	4.1578	4.1578	2.5679	2.5679		1.7673
H13	3.7536	1.1038	3.2386	3.2386	2.1572	2.1572	4.9722	4.1578	4.1578	2.5679	2.5679	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.564	C1	C3	H8	115.817
C1	C4	C6	122.564	C1	C4	H9	115.817
C2	C5	C3	123.260	C2	C5	H10	116.344
C2	C6	C4	123.260	C2	C6	H11	116.344
C3	C1	C4	115.336	C3	C1	O7	122.332
C3	C5	H10	120.396	C4	C1	O7	122.332
C4	C6	H11	120.396	C5	C2	C6	113.015
C5	C2	H12	109.312	C5	C2	H13	109.312
C5	C3	H8	121.619	C6	C2	H12	109.312
C6	C2	H13	109.312	C6	C4	H9	121.619
H12	C2	H13	106.361

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

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

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