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	hartrees
Energy at 0K	-52.595299
Energy at 298.15K
HF Energy	-51.954051
Nuclear repulsion energy	134.543437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3077	0.02
2	A₁	3113	3038	12.66
3	A₁	2955	2885	17.76
4	A₁	1645	1606	40.75
5	A₁	1533	1496	53.80
6	A₁	1485	1449	12.89
7	A₁	1393	1359	0.09
8	A₁	1201	1172	6.37
9	A₁	951	928	2.14
10	A₁	863	843	7.98
11	A₁	749	731	2.42
12	A₁	490	478	1.37
13	A₂	1166	1138	0.00
14	A₂	859	838	0.00
15	A₂	714	697	0.00
16	A₂	302	294	0.00
17	B₁	2997	2925	17.45
18	B₁	986	963	21.46
19	B₁	874	853	1.70
20	B₁	709	692	74.16
21	B₁	486	474	8.62
22	B₁	116	114	0.05
23	B₁	36i	35i	2.82
24	B₂	3150	3074	40.06
25	B₂	3111	3036	22.33
26	B₂	1598	1560	5.03
27	B₂	1411	1377	29.24
28	B₂	1383	1350	2.05
29	B₂	1290	1259	20.88
30	B₂	1154	1126	10.77
31	B₂	985	961	9.02
32	B₂	569	556	1.02
33	B₂	424	414	13.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.126
C2	0.000	0.000	-1.877
C3	0.000	1.282	0.339
C4	0.000	-1.282	0.339
C5	0.000	1.284	-1.039
C6	0.000	-1.284	-1.039
O7	0.000	0.000	2.416
H8	0.000	2.210	0.917
H9	0.000	-2.210	0.917
H10	0.000	2.236	-1.582
H11	0.000	-2.236	-1.582
H12	0.883	0.000	-2.547
H13	-0.883	0.000	-2.547

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		3.0024	1.5036	1.5036	2.5168	2.5168	1.2905	2.2201	2.2201	3.5117	3.5117	3.7777	3.7777
C2	3.0024		2.5598	2.5598	1.5334	1.5334	4.2929	3.5622	3.5622	2.2558	2.2558	1.1089	1.1089
C3	1.5036	2.5598		2.5631	1.3780	2.9124	2.4405	1.0937	3.5392	2.1453	4.0083	3.2794	3.2794
C4	1.5036	2.5598	2.5631		2.9124	1.3780	2.4405	3.5392	1.0937	4.0083	2.1453	3.2794	3.2794
C5	2.5168	1.5334	1.3780	2.9124		2.5685	3.6860	2.1638	4.0045	1.0962	3.5624	2.1691	2.1691
C6	2.5168	1.5334	2.9124	1.3780	2.5685		3.6860	4.0045	2.1638	3.5624	1.0962	2.1691	2.1691
O7	1.2905	4.2929	2.4405	2.4405	3.6860	3.6860		2.6707	2.6707	4.5810	4.5810	5.0415	5.0415
H8	2.2201	3.5622	1.0937	3.5392	2.1638	4.0045	2.6707		4.4204	2.4988	5.1007	4.2031	4.2031
H9	2.2201	3.5622	3.5392	1.0937	4.0045	2.1638	2.6707	4.4204		5.1007	2.4988	4.2031	4.2031
H10	3.5117	2.2558	2.1453	4.0083	1.0962	3.5624	4.5810	2.4988	5.1007		4.4730	2.5911	2.5911
H11	3.5117	2.2558	4.0083	2.1453	3.5624	1.0962	4.5810	5.1007	2.4988	4.4730		2.5911	2.5911
H12	3.7777	1.1089	3.2794	3.2794	2.1691	2.1691	5.0415	4.2031	4.2031	2.5911	2.5911		1.7663
H13	3.7777	1.1089	3.2794	3.2794	2.1691	2.1691	5.0415	4.2031	4.2031	2.5911	2.5911	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.651	C1	C3	H8	116.578
C1	C4	C6	121.651	C1	C4	H9	116.578
C2	C5	C3	123.010	C2	C5	H10	117.183
C2	C6	C4	123.010	C2	C6	H11	117.183
C3	C1	C4	116.924	C3	C1	O7	121.538
C3	C5	H10	119.806	C4	C1	O7	121.538
C4	C6	H11	119.806	C5	C2	C6	113.753
C5	C2	H12	109.296	C5	C2	H13	109.296
C5	C3	H8	121.772	C6	C2	H12	109.296
C6	C2	H13	109.296	C6	C4	H9	121.772
H12	C2	H13	105.581

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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