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	hartrees
Energy at 0K	-306.716983
Energy at 298.15K	-306.723327
HF Energy	-305.607345
Nuclear repulsion energy	266.933836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3193	3096
2	A₁	3155	3060
3	A₁	3013	2922
4	A₁	1705	1653
5	A₁	1649	1599
6	A₁	1453	1409
7	A₁	1400	1357
8	A₁	1179	1144
9	A₁	946	917
10	A₁	882	855
11	A₁	760	737
12	A₁	491	476
13	A₂	1195	1158
14	A₂	958	929
15	A₂	732	709
16	A₂	335	325
17	B₁	3039	2947
18	B₁	973	944
19	B₁	940	912
20	B₁	795	771
21	B₁	547	530
22	B₁	232	225
23	B₁	111	108
24	B₂	3192	3095
25	B₂	3155	3059
26	B₂	1635	1586
27	B₂	1413	1371
28	B₂	1380	1338
29	B₂	1264	1226
30	B₂	1131	1096
31	B₂	992	962
32	B₂	563	546
33	B₂	439	426

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.123
C2	0.000	0.000	-1.838
C3	0.000	1.263	0.334
C4	0.000	-1.263	0.334
C5	0.000	1.263	-1.019
C6	0.000	-1.263	-1.019
O7	0.000	0.000	2.355
H8	0.000	2.188	0.909
H9	0.000	-2.188	0.909
H10	0.000	2.208	-1.565
H11	0.000	-2.208	-1.565
H12	0.876	0.000	-2.508
H13	-0.876	0.000	-2.508

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9607	1.4893	1.4893	2.4865	2.4865	1.2321	2.1981	2.1981	3.4787	3.4787	3.7354	3.7354
C2	2.9607		2.5122	2.5122	1.5056	1.5056	4.1928	3.5119	3.5119	2.2249	2.2249	1.1030	1.1030
C3	1.4893	2.5122		2.5261	1.3525	2.8656	2.3834	1.0892	3.4985	2.1211	3.9566	3.2311	3.2311
C4	1.4893	2.5122	2.5261		2.8656	1.3525	2.3834	3.4985	1.0892	3.9566	2.1211	3.2311	3.2311
C5	2.4865	1.5056	1.3525	2.8656		2.5266	3.6025	2.1383	3.9531	1.0915	3.5141	2.1405	2.1405
C6	2.4865	1.5056	2.8656	1.3525	2.5266		3.6025	3.9531	2.1383	3.5141	1.0915	2.1405	2.1405
O7	1.2321	4.1928	2.3834	2.3834	3.6025	3.6025		2.6222	2.6222	4.4993	4.4993	4.9416	4.9416
H8	2.1981	3.5119	1.0892	3.4985	2.1383	3.9531	2.6222		4.3755	2.4747	5.0445	4.1514	4.1514
H9	2.1981	3.5119	3.4985	1.0892	3.9531	2.1383	2.6222	4.3755		5.0445	2.4747	4.1514	4.1514
H10	3.4787	2.2249	2.1211	3.9566	1.0915	3.5141	4.4993	2.4747	5.0445		4.4162	2.5558	2.5558
H11	3.4787	2.2249	3.9566	2.1211	3.5141	1.0915	4.4993	5.0445	2.4747	4.4162		2.5558	2.5558
H12	3.7354	1.1030	3.2311	3.2311	2.1405	2.1405	4.9416	4.1514	4.1514	2.5558	2.5558		1.7516
H13	3.7354	1.1030	3.2311	3.2311	2.1405	2.1405	4.9416	4.1514	4.1514	2.5558	2.5558	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.004	C1	C3	H8	116.102
C1	C4	C6	122.004	C1	C4	H9	116.102
C2	C5	C3	122.950	C2	C5	H10	116.997
C2	C6	C4	122.950	C2	C6	H11	116.997
C3	C1	C4	116.010	C3	C1	O7	121.995
C3	C5	H10	120.053	C4	C1	O7	121.995
C4	C6	H11	120.053	C5	C2	C6	114.083
C5	C2	H12	109.313	C5	C2	H13	109.313
C5	C3	H8	121.894	C6	C2	H12	109.313
C6	C2	H13	109.313	C6	C4	H9	121.894
H12	C2	H13	105.122

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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