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	hartrees
Energy at 0K	-306.710940
Energy at 298.15K	-306.717380
HF Energy	-305.599311
Nuclear repulsion energy	268.448291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3058	0.11
2	A₁	3194	3025	5.87
3	A₁	3049	2888	7.02
4	A₁	1745	1653	151.18
5	A₁	1684	1595	9.31
6	A₁	1470	1392	20.21
7	A₁	1425	1349	3.18
8	A₁	1204	1140	6.22
9	A₁	963	913	3.36
10	A₁	904	856	9.61
11	A₁	782	741	2.12
12	A₁	502	475	1.74
13	A₂	1224	1159	0.00
14	A₂	964	913	0.00
15	A₂	741	702	0.00
16	A₂	344	326	0.00
17	B₁	3078	2916	5.52
18	B₁	983	931	12.66
19	B₁	948	898	11.96
20	B₁	820	777	50.64
21	B₁	558	528	25.44
22	B₁	249	236	2.35
23	B₁	110	105	0.69
24	B₂	3228	3057	15.17
25	B₂	3194	3025	13.22
26	B₂	1665	1577	4.78
27	B₂	1443	1367	40.84
28	B₂	1404	1329	0.69
29	B₂	1294	1225	21.17
30	B₂	1156	1095	9.26
31	B₂	1014	961	8.10
32	B₂	576	546	0.81
33	B₂	448	424	14.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.115
C2	0.000	0.000	-1.825
C3	0.000	1.254	0.333
C4	0.000	-1.254	0.333
C5	0.000	1.255	-1.014
C6	0.000	-1.255	-1.014
O7	0.000	0.000	2.342
H8	0.000	2.177	0.906
H9	0.000	-2.177	0.906
H10	0.000	2.200	-1.555
H11	0.000	-2.200	-1.555
H12	0.869	0.000	-2.500
H13	-0.869	0.000	-2.500

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9400	1.4777	1.4777	2.4710	2.4710	1.2277	2.1874	2.1874	3.4590	3.4590	3.7174	3.7174
C2	2.9400		2.4961	2.4961	1.4944	1.4944	4.1677	3.4928	3.4928	2.2162	2.2162	1.0998	1.0998
C3	1.4777	2.4961		2.5079	1.3469	2.8475	2.3686	1.0866	3.4789	2.1114	3.9358	3.2173	3.2173
C4	1.4777	2.4961	2.5079		2.8475	1.3469	2.3686	3.4789	1.0866	3.9358	2.1114	3.2173	3.2173
C5	2.4710	1.4944	1.3469	2.8475		2.5098	3.5832	2.1297	3.9326	1.0886	3.4966	2.1301	2.1301
C6	2.4710	1.4944	2.8475	1.3469	2.5098		3.5832	3.9326	2.1297	3.4966	1.0886	2.1301	2.1301
O7	1.2277	4.1677	2.3686	2.3686	3.5832	3.5832		2.6087	2.6087	4.4751	4.4751	4.9194	4.9194
H8	2.1874	3.4928	1.0866	3.4789	2.1297	3.9326	2.6087		4.3549	2.4606	5.0212	4.1343	4.1343
H9	2.1874	3.4928	3.4789	1.0866	3.9326	2.1297	2.6087	4.3549		5.0212	2.4606	4.1343	4.1343
H10	3.4590	2.2162	2.1114	3.9358	1.0886	3.4966	4.4751	2.4606	5.0212		4.3992	2.5467	2.5467
H11	3.4590	2.2162	3.9358	2.1114	3.4966	1.0886	4.4751	5.0212	2.4606	4.3992		2.5467	2.5467
H12	3.7174	1.0998	3.2173	3.2173	2.1301	2.1301	4.9194	4.1343	4.1343	2.5467	2.5467		1.7376
H13	3.7174	1.0998	3.2173	3.2173	2.1301	2.1301	4.9194	4.1343	4.1343	2.5467	2.5467	1.7376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.979	C1	C3	H8	116.256
C1	C4	C6	121.979	C1	C4	H9	116.256
C2	C5	C3	122.848	C2	C5	H10	117.319
C2	C6	C4	122.848	C2	C6	H11	117.319
C3	C1	C4	116.121	C3	C1	O7	121.940
C3	C5	H10	119.833	C4	C1	O7	121.940
C4	C6	H11	119.833	C5	C2	C6	114.226
C5	C2	H12	109.448	C5	C2	H13	109.448
C5	C3	H8	121.765	C6	C2	H12	109.448
C6	C2	H13	109.448	C6	C4	H9	121.765
H12	C2	H13	104.359

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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