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	hartrees
Energy at 0K	-304.521723
Energy at 298.15K	-304.528284
HF Energy	-303.822720
Nuclear repulsion energy	265.267283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3050	0.19
2	A₁	3135	3013	5.85
3	A₁	3007	2890	9.28
4	A₁	1710	1643	60.00
5	A₁	1646	1582	50.43
6	A₁	1536	1476	7.81
7	A₁	1441	1385	0.95
8	A₁	1243	1194	4.18
9	A₁	972	934	2.20
10	A₁	845	813	3.57
11	A₁	733	704	2.41
12	A₁	509	490	1.30
13	A₂	1272	1222	0.00
14	A₂	1018	979	0.00
15	A₂	762	732	0.00
16	A₂	365	351	0.00
17	B₁	3027	2909	9.53
18	B₁	1034	994	1.54
19	B₁	987	949	17.83
20	B₁	860	826	53.22
21	B₁	589	566	28.75
22	B₁	304	292	1.33
23	B₁	116	111	0.68
24	B₂	3171	3047	20.80
25	B₂	3133	3011	13.23
26	B₂	1658	1594	1.92
27	B₂	1426	1371	9.16
28	B₂	1382	1328	5.69
29	B₂	1281	1231	22.67
30	B₂	1157	1112	29.41
31	B₂	969	931	10.05
32	B₂	580	558	1.43
33	B₂	437	420	10.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.130
C2	0.000	0.000	-1.861
C3	0.000	1.266	0.328
C4	0.000	-1.266	0.328
C5	0.000	1.272	-1.019
C6	0.000	-1.272	-1.019
O7	0.000	0.000	2.382
H8	0.000	2.191	0.903
H9	0.000	-2.191	0.903
H10	0.000	2.216	-1.568
H11	0.000	-2.216	-1.568
H12	0.884	0.000	-2.522
H13	-0.884	0.000	-2.522

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9903	1.4985	1.4985	2.4972	2.4972	1.2524	2.2029	2.2029	3.4909	3.4909	3.7575	3.7575
C2	2.9903		2.5286	2.5286	1.5249	1.5249	4.2427	3.5271	3.5271	2.2348	2.2348	1.1043	1.1043
C3	1.4985	2.5286		2.5323	1.3476	2.8736	2.4128	1.0892	3.5048	2.1206	3.9646	3.2419	3.2419
C4	1.4985	2.5286	2.5323		2.8736	1.3476	2.4128	3.5048	1.0892	3.9646	2.1206	3.2419	3.2419
C5	2.4972	1.5249	1.3476	2.8736		2.5437	3.6315	2.1311	3.9610	1.0916	3.5303	2.1582	2.1582
C6	2.4972	1.5249	2.8736	1.3476	2.5437		3.6315	3.9610	2.1311	3.5303	1.0916	2.1582	2.1582
O7	1.2524	4.2427	2.4128	2.4128	3.6315	3.6315		2.6436	2.6436	4.5291	4.5291	4.9835	4.9835
H8	2.2029	3.5271	1.0892	3.5048	2.1311	3.9610	2.6436		4.3824	2.4714	5.0524	4.1614	4.1614
H9	2.2029	3.5271	3.5048	1.0892	3.9610	2.1311	2.6436	4.3824		5.0524	2.4714	4.1614	4.1614
H10	3.4909	2.2348	2.1206	3.9646	1.0916	3.5303	4.5291	2.4714	5.0524		4.4311	2.5692	2.5692
H11	3.4909	2.2348	3.9646	2.1206	3.5303	1.0916	4.5291	5.0524	2.4714	4.4311		2.5692	2.5692
H12	3.7575	1.1043	3.2419	3.2419	2.1582	2.1582	4.9835	4.1614	4.1614	2.5692	2.5692		1.7682
H13	3.7575	1.1043	3.2419	3.2419	2.1582	2.1582	4.9835	4.1614	4.1614	2.5692	2.5692	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.578	C1	C3	H8	115.799
C1	C4	C6	122.578	C1	C4	H9	115.799
C2	C5	C3	123.239	C2	C5	H10	116.345
C2	C6	C4	123.239	C2	C6	H11	116.345
C3	C1	C4	115.330	C3	C1	O7	122.335
C3	C5	H10	120.416	C4	C1	O7	122.335
C4	C6	H11	120.416	C5	C2	C6	113.036
C5	C2	H12	109.303	C5	C2	H13	109.303
C5	C3	H8	121.624	C6	C2	H12	109.303
C6	C2	H13	109.303	C6	C4	H9	121.624
H12	C2	H13	106.373

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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