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	hartrees
Energy at 0K	-306.684663
Energy at 298.15K	-306.691242
HF Energy	-305.569404
Nuclear repulsion energy	268.983581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3072	0.00
2	A₁	3217	3039	1.92
3	A₁	3065	2895	3.97
4	A₁	1743	1646	153.62
5	A₁	1686	1592	2.98
6	A₁	1456	1375	15.19
7	A₁	1417	1338	3.07
8	A₁	1194	1128	3.98
9	A₁	956	903	4.06
10	A₁	902	852	9.22
11	A₁	781	738	1.62
12	A₁	495	467	1.55
13	A₂	1211	1144	0.00
14	A₂	1014	957	0.00
15	A₂	760	717	0.00
16	A₂	355	335	0.00
17	B₁	3098	2926	2.68
18	B₁	1028	971	0.04
19	B₁	961	907	21.30
20	B₁	860	812	27.80
21	B₁	578	546	18.07
22	B₁	305	288	2.76
23	B₁	123	116	0.89
24	B₂	3252	3071	7.86
25	B₂	3217	3039	8.99
26	B₂	1664	1571	4.61
27	B₂	1432	1353	39.94
28	B₂	1389	1312	0.37
29	B₂	1283	1212	21.31
30	B₂	1141	1078	6.95
31	B₂	1009	953	5.53
32	B₂	570	539	0.50
33	B₂	445	420	14.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.823
C3	0.000	1.251	0.332
C4	0.000	-1.251	0.332
C5	0.000	1.252	-1.011
C6	0.000	-1.252	-1.011
O7	0.000	0.000	2.339
H8	0.000	2.171	0.905
H9	0.000	-2.171	0.905
H10	0.000	2.193	-1.554
H11	0.000	-2.193	-1.554
H12	0.867	0.000	-2.497
H13	-0.867	0.000	-2.497

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9345	1.4741	1.4741	2.4647	2.4647	1.2268	2.1807	2.1807	3.4517	3.4517	3.7114	3.7114
C2	2.9345		2.4916	2.4916	1.4922	1.4922	4.1613	3.4864	3.4864	2.2092	2.2092	1.0985	1.0985
C3	1.4741	2.4916		2.5019	1.3432	2.8408	2.3646	1.0840	3.4696	2.1081	3.9263	3.2125	3.2125
C4	1.4741	2.4916	2.5019		2.8408	1.3432	2.3646	3.4696	1.0840	3.9263	2.1081	3.2125	3.2125
C5	2.4647	1.4922	1.3432	2.8408		2.5044	3.5761	2.1253	3.9231	1.0860	3.4875	2.1278	2.1278
C6	2.4647	1.4922	2.8408	1.3432	2.5044		3.5761	3.9231	2.1253	3.4875	1.0860	2.1278	2.1278
O7	1.2268	4.1613	2.3646	2.3646	3.5761	3.5761		2.6014	2.6014	4.4677	4.4677	4.9126	4.9126
H8	2.1807	3.4864	1.0840	3.4696	2.1253	3.9231	2.6014		4.3419	2.4593	5.0090	4.1280	4.1280
H9	2.1807	3.4864	3.4696	1.0840	3.9231	2.1253	2.6014	4.3419		5.0090	2.4593	4.1280	4.1280
H10	3.4517	2.2092	2.1081	3.9263	1.0860	3.4875	4.4677	2.4593	5.0090		4.3855	2.5396	2.5396
H11	3.4517	2.2092	3.9263	2.1081	3.4875	1.0860	4.4677	5.0090	2.4593	4.3855		2.5396	2.5396
H12	3.7114	1.0985	3.2125	3.2125	2.1278	2.1278	4.9126	4.1280	4.1280	2.5396	2.5396		1.7346
H13	3.7114	1.0985	3.2125	3.2125	2.1278	2.1278	4.9126	4.1280	4.1280	2.5396	2.5396	1.7346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.988	C1	C3	H8	116.137
C1	C4	C6	121.988	C1	C4	H9	116.137
C2	C5	C3	122.896	C2	C5	H10	117.062
C2	C6	C4	122.896	C2	C6	H11	117.062
C3	C1	C4	116.128	C3	C1	O7	121.936
C3	C5	H10	120.042	C4	C1	O7	121.936
C4	C6	H11	120.042	C5	C2	C6	114.103
C5	C2	H12	109.499	C5	C2	H13	109.499
C5	C3	H8	121.875	C6	C2	H12	109.499
C6	C2	H13	109.499	C6	C4	H9	121.875
H12	C2	H13	104.283

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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