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	hartrees
Energy at 0K	-307.211028
Energy at 298.15K	-307.217604
HF Energy	-307.211028
Nuclear repulsion energy	269.982230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3085	0.07
2	A₁	3177	3050	5.94
3	A₁	3014	2894	6.53
4	A₁	1764	1694	340.69
5	A₁	1718	1650	5.86
6	A₁	1423	1366	2.88
7	A₁	1417	1360	28.19
8	A₁	1197	1149	7.61
9	A₁	970	932	6.12
10	A₁	900	864	11.40
11	A₁	785	753	1.94
12	A₁	509	489	3.22
13	A₂	1204	1156	0.00
14	A₂	1004	964	0.00
15	A₂	749	719	0.00
16	A₂	358	344	0.00
17	B₁	3030	2909	3.18
18	B₁	1012	972	3.94
19	B₁	943	905	23.60
20	B₁	832	799	40.56
21	B₁	571	548	23.99
22	B₁	288	277	3.51
23	B₁	116	111	0.90
24	B₂	3211	3083	10.90
25	B₂	3177	3050	11.37
26	B₂	1682	1614	2.61
27	B₂	1432	1375	34.80
28	B₂	1386	1331	1.53
29	B₂	1282	1231	28.03
30	B₂	1146	1101	9.31
31	B₂	1006	966	6.93
32	B₂	581	558	1.17
33	B₂	460	442	13.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.107
C2	0.000	0.000	-1.810
C3	0.000	1.250	0.329
C4	0.000	-1.250	0.329
C5	0.000	1.249	-1.006
C6	0.000	-1.249	-1.006
O7	0.000	0.000	2.326
H8	0.000	2.170	0.903
H9	0.000	-2.170	0.903
H10	0.000	2.188	-1.552
H11	0.000	-2.188	-1.552
H12	0.865	0.000	-2.488
H13	-0.865	0.000	-2.488

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9171	1.4724	1.4724	2.4546	2.4546	1.2188	2.1792	2.1792	3.4441	3.4441	3.6986	3.6986
C2	2.9171		2.4770	2.4770	1.4859	1.4859	4.1359	3.4736	3.4736	2.2033	2.2033	1.0999	1.0999
C3	1.4724	2.4770		2.4994	1.3344	2.8330	2.3561	1.0843	3.4672	2.1022	3.9189	3.2013	3.2013
C4	1.4724	2.4770	2.4994		2.8330	1.3344	2.3561	3.4672	1.0843	3.9189	2.1022	3.2013	3.2013
C5	2.4546	1.4859	1.3344	2.8330		2.4988	3.5583	2.1187	3.9156	1.0864	3.4808	2.1235	2.1235
C6	2.4546	1.4859	2.8330	1.3344	2.4988		3.5583	3.9156	2.1187	3.4808	1.0864	2.1235	2.1235
O7	1.2188	4.1359	2.3561	2.3561	3.5583	3.5583		2.5947	2.5947	4.4532	4.4532	4.8918	4.8918
H8	2.1792	3.4736	1.0843	3.4672	2.1187	3.9156	2.5947		4.3392	2.4553	5.0018	4.1180	4.1180
H9	2.1792	3.4736	3.4672	1.0843	3.9156	2.1187	2.5947	4.3392		5.0018	2.4553	4.1180	4.1180
H10	3.4441	2.2033	2.1022	3.9189	1.0864	3.4808	4.4532	2.4553	5.0018		4.3764	2.5325	2.5325
H11	3.4441	2.2033	3.9189	2.1022	3.4808	1.0864	4.4532	5.0018	2.4553	4.3764		2.5325	2.5325
H12	3.6986	1.0999	3.2013	3.2013	2.1235	2.1235	4.8918	4.1180	4.1180	2.5325	2.5325		1.7310
H13	3.6986	1.0999	3.2013	3.2013	2.1235	2.1235	4.8918	4.1180	4.1180	2.5325	2.5325	1.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.908	C1	C3	H8	116.110
C1	C4	C6	121.908	C1	C4	H9	116.110
C2	C5	C3	122.784	C2	C5	H10	117.015
C2	C6	C4	122.784	C2	C6	H11	117.015
C3	C1	C4	116.157	C3	C1	O7	121.922
C3	C5	H10	120.202	C4	C1	O7	121.922
C4	C6	H11	120.202	C5	C2	C6	114.460
C5	C2	H12	109.512	C5	C2	H13	109.512
C5	C3	H8	121.982	C6	C2	H12	109.512
C6	C2	H13	109.512	C6	C4	H9	121.982
H12	C2	H13	103.793

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

using model chemistry: HSEh1PBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.204
2	C	-0.170
3	C	-0.196
4	C	-0.196
5	C	-0.108
6	C	-0.108
7	O	-0.285
8	H	0.135
9	H	0.135
10	H	0.146
11	H	0.146
12	H	0.149
13	H	0.149

<r²>	186.397
(<r²>)^1/2	13.653

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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