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	hartrees
Energy at 0K	-306.925139
Energy at 298.15K	-306.931834
HF Energy	-305.646162
Nuclear repulsion energy	270.422450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3086	0.02
2	A₁	3205	3043	3.56
3	A₁	3059	2904	4.90
4	A₁	1740	1652	156.87
5	A₁	1689	1603	21.80
6	A₁	1447	1374	17.89
7	A₁	1429	1357	5.02
8	A₁	1204	1143	5.77
9	A₁	974	924	4.69
10	A₁	908	862	10.61
11	A₁	790	750	2.08
12	A₁	504	479	1.76
13	A₂	1221	1159	0.00
14	A₂	1031	979	0.00
15	A₂	774	735	0.00
16	A₂	365	347	0.00
17	B₁	3076	2921	2.62
18	B₁	1044	991	0.56
19	B₁	966	917	29.73
20	B₁	873	829	27.69
21	B₁	585	555	22.61
22	B₁	324	307	2.73
23	B₁	125	118	0.89
24	B₂	3249	3085	9.93
25	B₂	3204	3042	8.70
26	B₂	1673	1588	4.39
27	B₂	1448	1375	40.60
28	B₂	1398	1327	0.38
29	B₂	1292	1227	20.97
30	B₂	1156	1098	6.07
31	B₂	1017	965	5.64
32	B₂	579	549	0.78
33	B₂	453	430	13.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.103
C2	0.000	0.000	-1.812
C3	0.000	1.244	0.330
C4	0.000	-1.244	0.330
C5	0.000	1.245	-1.007
C6	0.000	-1.245	-1.007
O7	0.000	0.000	2.329
H8	0.000	2.159	0.896
H9	0.000	-2.159	0.896
H10	0.000	2.180	-1.545
H11	0.000	-2.180	-1.545
H12	0.863	0.000	-2.480
H13	-0.863	0.000	-2.480

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9149	1.4645	1.4645	2.4504	2.4504	1.2254	2.1692	2.1692	3.4300	3.4300	3.6862	3.6862
C2	2.9149		2.4768	2.4768	1.4823	1.4823	4.1403	3.4630	3.4630	2.1963	2.1963	1.0921	1.0921
C3	1.4645	2.4768		2.4877	1.3374	2.8254	2.3540	1.0761	3.4498	2.0957	3.9036	3.1924	3.1924
C4	1.4645	2.4768	2.4877		2.8254	1.3374	2.3540	3.4498	1.0761	3.9036	2.0957	3.1924	3.1924
C5	2.4504	1.4823	1.3374	2.8254		2.4901	3.5606	2.1112	3.9001	1.0785	3.4670	2.1132	2.1132
C6	2.4504	1.4823	2.8254	1.3374	2.4901		3.5606	3.9001	2.1112	3.4670	1.0785	2.1132	2.1132
O7	1.2254	4.1403	2.3540	2.3540	3.5606	3.5606		2.5914	2.5914	4.4448	4.4448	4.8859	4.8859
H8	2.1692	3.4630	1.0761	3.4498	2.1112	3.9001	2.5914		4.3185	2.4406	4.9785	4.0995	4.0995
H9	2.1692	3.4630	3.4498	1.0761	3.9001	2.1112	2.5914	4.3185		4.9785	2.4406	4.0995	4.0995
H10	3.4300	2.1963	2.0957	3.9036	1.0785	3.4670	4.4448	2.4406	4.9785		4.3601	2.5246	2.5246
H11	3.4300	2.1963	3.9036	2.0957	3.4670	1.0785	4.4448	4.9785	2.4406	4.3601		2.5246	2.5246
H12	3.6862	1.0921	3.1924	3.1924	2.1132	2.1132	4.8859	4.0995	4.0995	2.5246	2.5246		1.7268
H13	3.6862	1.0921	3.1924	3.1924	2.1132	2.1132	4.8859	4.0995	4.0995	2.5246	2.5246	1.7268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.915	C1	C3	H8	116.423
C1	C4	C6	121.915	C1	C4	H9	116.423
C2	C5	C3	122.816	C2	C5	H10	117.239
C2	C6	C4	122.816	C2	C6	H11	117.239
C3	C1	C4	116.271	C3	C1	O7	121.864
C3	C5	H10	119.945	C4	C1	O7	121.864
C4	C6	H11	119.945	C5	C2	C6	114.266
C5	C2	H12	109.408	C5	C2	H13	109.408
C5	C3	H8	121.662	C6	C2	H12	109.408
C6	C2	H13	109.408	C6	C4	H9	121.662
H12	C2	H13	104.487

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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