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	hartrees
Energy at 0K	-53.037747
Energy at 298.15K	-53.043747
HF Energy	-52.100216
Nuclear repulsion energy	136.695049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3071	0.05
2	A₁	3186	3036	7.35
3	A₁	3043	2899	11.15
4	A₁	1701	1621	141.96
5	A₁	1645	1567	41.81
6	A₁	1472	1402	17.39
7	A₁	1410	1343	1.45
8	A₁	1193	1136	6.59
9	A₁	956	911	3.02
10	A₁	889	847	8.79
11	A₁	771	734	2.62
12	A₁	493	470	1.83
13	A₂	1202	1145	0.00
14	A₂	910	867	0.00
15	A₂	731	696	0.00
16	A₂	316	301	0.00
17	B₁	3079	2934	8.41
18	B₁	969	924	29.66
19	B₁	915	872	0.31
20	B₁	756	721	61.60
21	B₁	528	503	15.42
22	B₁	126	120	0.28
23	B₁	51	49	2.62
24	B₂	3222	3070	18.33
25	B₂	3186	3036	17.13
26	B₂	1637	1560	3.83
27	B₂	1436	1368	39.66
28	B₂	1400	1334	4.28
29	B₂	1282	1222	20.29
30	B₂	1148	1094	8.25
31	B₂	1003	956	6.79
32	B₂	568	541	0.93
33	B₂	439	418	13.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.116
C2	0.000	0.000	-1.840
C3	0.000	1.266	0.335
C4	0.000	-1.266	0.335
C5	0.000	1.265	-1.022
C6	0.000	-1.265	-1.022
O7	0.000	0.000	2.363
H8	0.000	2.190	0.910
H9	0.000	-2.190	0.910
H10	0.000	2.211	-1.563
H11	0.000	-2.211	-1.563
H12	0.874	0.000	-2.510
H13	-0.874	0.000	-2.510

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9559	1.4870	1.4870	2.4840	2.4840	1.2467	2.1997	2.1997	3.4741	3.4741	3.7300	3.7300
C2	2.9559		2.5165	2.5165	1.5064	1.5064	4.2026	3.5149	3.5149	2.2287	2.2287	1.1014	1.1014
C3	1.4870	2.5165		2.5310	1.3571	2.8713	2.3900	1.0883	3.5029	2.1211	3.9616	3.2344	3.2344
C4	1.4870	2.5165	2.5310		2.8713	1.3571	2.3900	3.5029	1.0883	3.9616	2.1211	3.2344	3.2344
C5	2.4840	1.5064	1.3571	2.8713		2.5298	3.6132	2.1414	3.9580	1.0905	3.5183	2.1398	2.1398
C6	2.4840	1.5064	2.8713	1.3571	2.5298		3.6132	3.9580	2.1414	3.5183	1.0905	2.1398	2.1398
O7	1.2467	4.2026	2.3900	2.3900	3.6132	3.6132		2.6283	2.6283	4.5060	4.5060	4.9506	4.9506
H8	2.1997	3.5149	1.0883	3.5029	2.1414	3.9580	2.6283		4.3800	2.4728	5.0485	4.1537	4.1537
H9	2.1997	3.5149	3.5029	1.0883	3.9580	2.1414	2.6283	4.3800		5.0485	2.4728	4.1537	4.1537
H10	3.4741	2.2287	2.1211	3.9616	1.0905	3.5183	4.5060	2.4728	5.0485		4.4230	2.5595	2.5595
H11	3.4741	2.2287	3.9616	2.1211	3.5183	1.0905	4.5060	5.0485	2.4728	4.4230		2.5595	2.5595
H12	3.7300	1.1014	3.2344	3.2344	2.1398	2.1398	4.9506	4.1537	4.1537	2.5595	2.5595		1.7479
H13	3.7300	1.1014	3.2344	3.2344	2.1398	2.1398	4.9506	4.1537	4.1537	2.5595	2.5595	1.7479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.647	C1	C3	H8	116.480
C1	C4	C6	121.647	C1	C4	H9	116.480
C2	C5	C3	122.919	C2	C5	H10	117.337
C2	C6	C4	122.919	C2	C6	H11	117.337
C3	C1	C4	116.652	C3	C1	O7	121.674
C3	C5	H10	119.744	C4	C1	O7	121.674
C4	C6	H11	119.744	C5	C2	C6	114.216
C5	C2	H12	109.299	C5	C2	H13	109.299
C5	C3	H8	121.873	C6	C2	H12	109.299
C6	C2	H13	109.299	C6	C4	H9	121.873
H12	C2	H13	105.025

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)