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	hartrees
Energy at 0K	-306.532198
Energy at 298.15K	-306.538483
HF Energy	-305.557245
Nuclear repulsion energy	268.177126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3080	0.00
2	A₁	3240	3048	5.23
3	A₁	3083	2900	6.09
4	A₁	1730	1627	142.97
5	A₁	1673	1574	62.42
6	A₁	1479	1391	18.31
7	A₁	1438	1352	1.08
8	A₁	1212	1140	6.34
9	A₁	972	914	3.91
10	A₁	906	852	10.08
11	A₁	788	741	2.54
12	A₁	503	473	1.81
13	A₂	1203	1131	0.00
14	A₂	968	910	0.00
15	A₂	734	690	0.00
16	A₂	331	312	0.00
17	B₁	3117	2932	3.26
18	B₁	988	930	14.23
19	B₁	947	891	12.34
20	B₁	752	708	58.50
21	B₁	536	505	13.13
22	B₁	193	181	2.07
23	B₁	93	88	1.43
24	B₂	3274	3079	12.76
25	B₂	3240	3048	12.82
26	B₂	1671	1572	3.06
27	B₂	1457	1370	38.47
28	B₂	1412	1328	1.43
29	B₂	1308	1230	24.14
30	B₂	1162	1093	7.06
31	B₂	1017	957	5.60
32	B₂	580	546	1.16
33	B₂	450	423	13.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.107
C2	0.000	0.000	-1.827
C3	0.000	1.256	0.334
C4	0.000	-1.256	0.334
C5	0.000	1.255	-1.016
C6	0.000	-1.255	-1.016
O7	0.000	0.000	2.349
H8	0.000	2.176	0.905
H9	0.000	-2.176	0.905
H10	0.000	2.196	-1.556
H11	0.000	-2.196	-1.556
H12	0.869	0.000	-2.497
H13	-0.869	0.000	-2.497

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9341	1.4745	1.4745	2.4655	2.4655	1.2426	2.1854	2.1854	3.4510	3.4510	3.7070	3.7070
C2	2.9341		2.4997	2.4997	1.4945	1.4945	4.1766	3.4931	3.4931	2.2123	2.2123	1.0969	1.0969
C3	1.4745	2.4997		2.5116	1.3496	2.8504	2.3745	1.0830	3.4791	2.1106	3.9349	3.2167	3.2167
C4	1.4745	2.4997	2.5116		2.8504	1.3496	2.3745	3.4791	1.0830	3.9349	2.1106	3.2167	3.2167
C5	2.4655	1.4945	1.3496	2.8504		2.5097	3.5912	2.1302	3.9319	1.0848	3.4925	2.1270	2.1270
C6	2.4655	1.4945	2.8504	1.3496	2.5097		3.5912	3.9319	2.1302	3.4925	1.0848	2.1270	2.1270
O7	1.2426	4.1766	2.3745	2.3745	3.5912	3.5912		2.6117	2.6117	4.4800	4.4800	4.9236	4.9236
H8	2.1854	3.4931	1.0830	3.4791	2.1302	3.9319	2.6117		4.3522	2.4609	5.0167	4.1309	4.1309
H9	2.1854	3.4931	3.4791	1.0830	3.9319	2.1302	2.6117	4.3522		5.0167	2.4609	4.1309	4.1309
H10	3.4510	2.2123	2.1106	3.9349	1.0848	3.4925	4.4800	2.4609	5.0167		4.3912	2.5419	2.5419
H11	3.4510	2.2123	3.9349	2.1106	3.4925	1.0848	4.4800	5.0167	2.4609	4.3912		2.5419	2.5419
H12	3.7070	1.0969	3.2167	3.2167	2.1270	2.1270	4.9236	4.1309	4.1309	2.5419	2.5419		1.7374
H13	3.7070	1.0969	3.2167	3.2167	2.1270	2.1270	4.9236	4.1309	4.1309	2.5419	2.5419	1.7374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.561	C1	C3	H8	116.578
C1	C4	C6	121.561	C1	C4	H9	116.578
C2	C5	C3	122.940	C2	C5	H10	117.237
C2	C6	C4	122.940	C2	C6	H11	117.237
C3	C1	C4	116.794	C3	C1	O7	121.603
C3	C5	H10	119.822	C4	C1	O7	121.603
C4	C6	H11	119.822	C5	C2	C6	114.202
C5	C2	H12	109.367	C5	C2	H13	109.367
C5	C3	H8	121.861	C6	C2	H12	109.367
C6	C2	H13	109.367	C6	C4	H9	121.861
H12	C2	H13	104.742

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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