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	hartrees
Energy at 0K	-306.913971
Energy at 298.15K	-306.907303
HF Energy	-305.538759
Nuclear repulsion energy	270.251308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3377	3377	0.33
2	A₁	3339	3339	12.13
3	A₁	3170	3170	22.57
4	A₁	1983	1983	496.36
5	A₁	1872	1872	0.16
6	A₁	1588	1588	5.61
7	A₁	1531	1531	3.28
8	A₁	1286	1286	8.38
9	A₁	1038	1038	3.86
10	A₁	933	933	4.77
11	A₁	818	818	1.95
12	A₁	535	535	3.41
13	A₂	1328	1328	0.00
14	A₂	1118	1118	0.00
15	A₂	822	822	0.00
16	A₂	393	393	0.00
17	B₁	3192	3192	18.61
18	B₁	1142	1142	0.82
19	B₁	1051	1051	32.73
20	B₁	939	939	52.12
21	B₁	635	635	15.24
22	B₁	342	342	2.93
23	B₁	135	135	2.09
24	B₂	3376	3376	22.12
25	B₂	3339	3339	16.38
26	B₂	1837	1837	1.45
27	B₂	1547	1547	30.23
28	B₂	1512	1512	9.11
29	B₂	1378	1378	40.81
30	B₂	1232	1232	9.93
31	B₂	1057	1057	5.42
32	B₂	614	614	0.12
33	B₂	490	490	19.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.102
C2	0.000	0.000	-1.808
C3	0.000	1.259	0.330
C4	0.000	-1.259	0.330
C5	0.000	1.256	-0.992
C6	0.000	-1.256	-0.992
O7	0.000	0.000	2.298
H8	0.000	2.171	0.902
H9	0.000	-2.171	0.902
H10	0.000	2.189	-1.532
H11	0.000	-2.189	-1.532
H12	0.864	0.000	-2.476
H13	-0.864	0.000	-2.476

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9101	1.4766	1.4766	2.4417	2.4417	1.1960	2.1801	2.1801	3.4249	3.4249	3.6811	3.6811
C2	2.9101		2.4817	2.4817	1.4984	1.4984	4.1061	3.4722	3.4722	2.2069	2.2069	1.0924	1.0924
C3	1.4766	2.4817		2.5181	1.3221	2.8417	2.3359	1.0760	3.4771	2.0816	3.9191	3.1952	3.1952
C4	1.4766	2.4817	2.5181		2.8417	1.3221	2.3359	3.4771	1.0760	3.9191	2.0816	3.1952	3.1952
C5	2.4417	1.4984	1.3221	2.8417		2.5128	3.5214	2.1027	3.9155	1.0781	3.4879	2.1283	2.1283
C6	2.4417	1.4984	2.8417	1.3221	2.5128		3.5214	3.9155	2.1027	3.4879	1.0781	2.1283	2.1283
O7	1.1960	4.1061	2.3359	2.3359	3.5214	3.5214		2.5811	2.5811	4.4113	4.4113	4.8518	4.8518
H8	2.1801	3.4722	1.0760	3.4771	2.1027	3.9155	2.5811		4.3417	2.4335	4.9934	4.1073	4.1073
H9	2.1801	3.4722	3.4771	1.0760	3.9155	2.1027	2.5811	4.3417		4.9934	2.4335	4.1073	4.1073
H10	3.4249	2.2069	2.0816	3.9191	1.0781	3.4879	4.4113	2.4335	4.9934		4.3789	2.5363	2.5363
H11	3.4249	2.2069	3.9191	2.0816	3.4879	1.0781	4.4113	4.9934	2.4335	4.3789		2.5363	2.5363
H12	3.6811	1.0924	3.1952	3.1952	2.1283	2.1283	4.8518	4.1073	4.1073	2.5363	2.5363		1.7287
H13	3.6811	1.0924	3.1952	3.1952	2.1283	2.1283	4.8518	4.1073	4.1073	2.5363	2.5363	1.7287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.386	C1	C3	H8	116.430
C1	C4	C6	121.386	C1	C4	H9	116.430
C2	C5	C3	123.133	C2	C5	H10	116.922
C2	C6	C4	123.133	C2	C6	H11	116.922
C3	C1	C4	116.999	C3	C1	O7	121.500
C3	C5	H10	119.945	C4	C1	O7	121.500
C4	C6	H11	119.945	C5	C2	C6	113.963
C5	C2	H12	109.465	C5	C2	H13	109.465
C5	C3	H8	122.184	C6	C2	H12	109.465
C6	C2	H13	109.465	C6	C4	H9	122.184
H12	C2	H13	104.600

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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