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	hartrees
Energy at 0K	-306.739837
Energy at 298.15K
HF Energy	-305.633433
Nuclear repulsion energy	267.759306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3207	3088
2	A₁	3171	3054
3	A₁	3023	2910
4	A₁	1693	1630
5	A₁	1637	1576
6	A₁	1454	1400
7	A₁	1413	1360
8	A₁	1194	1149
9	A₁	948	913
10	A₁	881	849
11	A₁	760	732
12	A₁	495	476
13	A₂	1175	1131
14	A₂	850	819
15	A₂	689	664
16	A₂	247	238
17	B₁	3048	2935
18	B₁	953	918
19	B₁	882	849
20	B₁	639	615
21	B₁	450	433
22	B₁	94	91
23	B₁	389i	375i
24	B₂	3205	3086
25	B₂	3170	3053
26	B₂	1636	1576
27	B₂	1418	1365
28	B₂	1389	1337
29	B₂	1275	1228
30	B₂	1142	1100
31	B₂	993	957
32	B₂	565	544
33	B₂	444	427

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.115
C2	0.000	0.000	-1.831
C3	0.000	1.259	0.332
C4	0.000	-1.259	0.332
C5	0.000	1.259	-1.015
C6	0.000	-1.259	-1.015
O7	0.000	0.000	2.350
H8	0.000	2.181	0.905
H9	0.000	-2.181	0.905
H10	0.000	2.200	-1.561
H11	0.000	-2.200	-1.561
H12	0.873	0.000	-2.498
H13	-0.873	0.000	-2.498

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9454	1.4829	1.4829	2.4743	2.4743	1.2353	2.1914	2.1914	3.4639	3.4639	3.7170	3.7170
C2	2.9454		2.5024	2.5024	1.5005	1.5005	4.1806	3.4988	3.4988	2.2168	2.2168	1.0993	1.0993
C3	1.4829	2.5024		2.5187	1.3468	2.8563	2.3789	1.0856	3.4881	2.1134	3.9433	3.2183	3.2183
C4	1.4829	2.5024	2.5187		2.8563	1.3468	2.3789	3.4881	1.0856	3.9433	2.1134	3.2183	3.2183
C5	2.4743	1.5005	1.3468	2.8563		2.5190	3.5930	2.1299	3.9403	1.0875	3.5025	2.1328	2.1328
C6	2.4743	1.5005	2.8563	1.3468	2.5190		3.5930	3.9403	2.1299	3.5025	1.0875	2.1328	2.1328
O7	1.2353	4.1806	2.3789	2.3789	3.5930	3.5930		2.6165	2.6165	4.4871	4.4871	4.9262	4.9262
H8	2.1914	3.4988	1.0856	3.4881	2.1299	3.9403	2.6165		4.3627	2.4656	5.0276	4.1355	4.1355
H9	2.1914	3.4988	3.4881	1.0856	3.9403	2.1299	2.6165	4.3627		5.0276	2.4656	4.1355	4.1355
H10	3.4639	2.2168	2.1134	3.9433	1.0875	3.5025	4.4871	2.4656	5.0276		4.4006	2.5462	2.5462
H11	3.4639	2.2168	3.9433	2.1134	3.5025	1.0875	4.4871	5.0276	2.4656	4.4006		2.5462	2.5462
H12	3.7170	1.0993	3.2183	3.2183	2.1328	2.1328	4.9262	4.1355	4.1355	2.5462	2.5462		1.7468
H13	3.7170	1.0993	3.2183	3.2183	2.1328	2.1328	4.9262	4.1355	4.1355	2.5462	2.5462	1.7468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.876	C1	C3	H8	116.262
C1	C4	C6	121.876	C1	C4	H9	116.262
C2	C5	C3	122.919	C2	C5	H10	116.969
C2	C6	C4	122.919	C2	C6	H11	116.969
C3	C1	C4	116.260	C3	C1	O7	121.870
C3	C5	H10	120.112	C4	C1	O7	121.870
C4	C6	H11	120.112	C5	C2	C6	114.150
C5	C2	H12	109.273	C5	C2	H13	109.273
C5	C3	H8	121.863	C6	C2	H12	109.273
C6	C2	H13	109.273	C6	C4	H9	121.863
H12	C2	H13	105.218

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

using model chemistry: MP4/TZVP

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: MP4/TZVP

States and conformations

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