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	hartrees
Energy at 0K	-306.500476
Energy at 298.15K	-306.507028
HF Energy	-305.539227
Nuclear repulsion energy	268.260359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3060	0.20
2	A₁	3197	3026	5.73
3	A₁	3045	2882	11.61
4	A₁	1847	1748	198.95
5	A₁	1755	1661	2.43
6	A₁	1511	1430	10.58
7	A₁	1451	1373	2.03
8	A₁	1226	1161	3.60
9	A₁	985	932	2.69
10	A₁	908	859	6.65
11	A₁	789	747	2.26
12	A₁	508	481	1.78
13	A₂	1243	1176	0.00
14	A₂	989	936	0.00
15	A₂	752	711	0.00
16	A₂	354	335	0.00
17	B₁	3070	2906	10.23
18	B₁	1025	970	10.15
19	B₁	968	916	6.50
20	B₁	827	783	55.67
21	B₁	577	546	16.44
22	B₁	284	269	2.49
23	B₁	116	110	1.41
24	B₂	3232	3059	15.08
25	B₂	3196	3025	16.10
26	B₂	1733	1640	2.21
27	B₂	1469	1390	35.79
28	B₂	1433	1356	1.99
29	B₂	1320	1249	24.41
30	B₂	1177	1114	7.92
31	B₂	1023	969	5.45
32	B₂	587	555	0.25
33	B₂	460	435	15.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.828
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	2.183	0.911
H9	0.000	-2.183	0.911
H10	0.000	2.201	-1.556
H11	0.000	-2.201	-1.556
H12	0.872	0.000	-2.502
H13	-0.872	0.000	-2.502

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9406	1.4832	1.4832	2.4667	2.4667	1.2243	2.1920	2.1920	3.4598	3.4598	3.7184	3.7184
C2	2.9406		2.5012	2.5012	1.5013	1.5013	4.1649	3.5020	3.5020	2.2178	2.2178	1.1024	1.1024
C3	1.4832	2.5012		2.5224	1.3411	2.8541	2.3686	1.0881	3.4921	2.1096	3.9439	3.2223	3.2223
C4	1.4832	2.5012	2.5224		2.8541	1.3411	2.3686	3.4921	1.0881	3.9439	2.1096	3.2223	3.2223
C5	2.4667	1.5013	1.3411	2.8541		2.5165	3.5747	2.1306	3.9402	1.0904	3.5024	2.1385	2.1385
C6	2.4667	1.5013	2.8541	1.3411	2.5165		3.5747	3.9402	2.1306	3.5024	1.0904	2.1385	2.1385
O7	1.2243	4.1649	2.3686	2.3686	3.5747	3.5747		2.6075	2.6075	4.4727	4.4727	4.9169	4.9169
H8	2.1920	3.5020	1.0881	3.4921	2.1306	3.9402	2.6075		4.3654	2.4672	5.0304	4.1437	4.1437
H9	2.1920	3.5020	3.4921	1.0881	3.9402	2.1306	2.6075	4.3654		5.0304	2.4672	4.1437	4.1437
H10	3.4598	2.2178	2.1096	3.9439	1.0904	3.5024	4.4727	2.4672	5.0304		4.4023	2.5494	2.5494
H11	3.4598	2.2178	3.9439	2.1096	3.5024	1.0904	4.4727	5.0304	2.4672	4.4023		2.5494	2.5494
H12	3.7184	1.1024	3.2223	3.2223	2.1385	2.1385	4.9169	4.1437	4.1437	2.5494	2.5494		1.7446
H13	3.7184	1.1024	3.2223	3.2223	2.1385	2.1385	4.9169	4.1437	4.1437	2.5494	2.5494	1.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.630	C1	C3	H8	116.123
C1	C4	C6	121.630	C1	C4	H9	116.123
C2	C5	C3	123.185	C2	C5	H10	116.796
C2	C6	C4	123.185	C2	C6	H11	116.796
C3	C1	C4	116.487	C3	C1	O7	121.756
C3	C5	H10	120.019	C4	C1	O7	121.756
C4	C6	H11	120.019	C5	C2	C6	113.883
C5	C2	H12	109.484	C5	C2	H13	109.484
C5	C3	H8	122.246	C6	C2	H12	109.484
C6	C2	H13	109.484	C6	C4	H9	122.246
H12	C2	H13	104.613

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)