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	hartrees
Energy at 0K	-307.175043
Energy at 298.15K	-307.181660
HF Energy	-307.175043
Nuclear repulsion energy	269.687282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3083	0.67
2	A₁	3177	3048	12.11
3	A₁	3016	2894	11.05
4	A₁	1780	1708	314.79
5	A₁	1724	1654	2.51
6	A₁	1438	1380	22.11
7	A₁	1422	1364	5.54
8	A₁	1196	1148	8.07
9	A₁	969	930	5.99
10	A₁	901	864	10.61
11	A₁	785	753	1.38
12	A₁	508	487	3.10
13	A₂	1216	1167	0.00
14	A₂	1012	971	0.00
15	A₂	751	721	0.00
16	A₂	361	346	0.00
17	B₁	3030	2907	7.56
18	B₁	1028	986	0.22
19	B₁	949	910	31.42
20	B₁	864	829	39.39
21	B₁	575	552	28.77
22	B₁	311	299	3.09
23	B₁	126	121	0.67
24	B₂	3211	3081	21.54
25	B₂	3176	3048	16.03
26	B₂	1687	1619	3.30
27	B₂	1438	1379	36.41
28	B₂	1393	1337	1.97
29	B₂	1282	1230	25.23
30	B₂	1146	1099	9.96
31	B₂	1007	966	8.01
32	B₂	579	556	1.03
33	B₂	455	437	15.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.111
C2	0.000	0.000	-1.813
C3	0.000	1.250	0.329
C4	0.000	-1.250	0.329
C5	0.000	1.251	-1.007
C6	0.000	-1.251	-1.007
O7	0.000	0.000	2.328
H8	0.000	2.171	0.905
H9	0.000	-2.171	0.905
H10	0.000	2.191	-1.554
H11	0.000	-2.191	-1.554
H12	0.865	0.000	-2.494
H13	-0.865	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9236	1.4743	1.4743	2.4594	2.4594	1.2176	2.1806	2.1806	3.4497	3.4497	3.7069	3.7069
C2	2.9236		2.4804	2.4804	1.4880	1.4880	4.1412	3.4783	3.4783	2.2064	2.2064	1.1009	1.1009
C3	1.4743	2.4804		2.5004	1.3363	2.8356	2.3577	1.0857	3.4691	2.1051	3.9229	3.2066	3.2066
C4	1.4743	2.4804	2.5004		2.8356	1.3363	2.3577	3.4691	1.0857	3.9229	2.1051	3.2066	3.2066
C5	2.4594	1.4880	1.3363	2.8356		2.5016	3.5621	2.1216	3.9195	1.0878	3.4851	2.1270	2.1270
C6	2.4594	1.4880	2.8356	1.3363	2.5016		3.5621	3.9195	2.1216	3.4851	1.0878	2.1270	2.1270
O7	1.2176	4.1412	2.3577	2.3577	3.5621	3.5621		2.5960	2.5960	4.4578	4.4578	4.8992	4.8992
H8	2.1806	3.4783	1.0857	3.4691	2.1216	3.9195	2.5960		4.3417	2.4587	5.0071	4.1246	4.1246
H9	2.1806	3.4783	3.4691	1.0857	3.9195	2.1216	2.5960	4.3417		5.0071	2.4587	4.1246	4.1246
H10	3.4497	2.2064	2.1051	3.9229	1.0878	3.4851	4.4578	2.4587	5.0071		4.3822	2.5364	2.5364
H11	3.4497	2.2064	3.9229	2.1051	3.4851	1.0878	4.4578	5.0071	2.4587	4.3822		2.5364	2.5364
H12	3.7069	1.1009	3.2066	3.2066	2.1270	2.1270	4.8992	4.1246	4.1246	2.5364	2.5364		1.7302
H13	3.7069	1.1009	3.2066	3.2066	2.1270	2.1270	4.8992	4.1246	4.1246	2.5364	2.5364	1.7302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.029	C1	C3	H8	115.992
C1	C4	C6	122.029	C1	C4	H9	115.992
C2	C5	C3	122.772	C2	C5	H10	117.021
C2	C6	C4	122.772	C2	C6	H11	117.021
C3	C1	C4	115.995	C3	C1	O7	122.003
C3	C5	H10	120.208	C4	C1	O7	122.003
C4	C6	H11	120.208	C5	C2	C6	114.405
C5	C2	H12	109.575	C5	C2	H13	109.575
C5	C3	H8	121.979	C6	C2	H12	109.575
C6	C2	H13	109.575	C6	C4	H9	121.979
H12	C2	H13	103.584

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

using model chemistry: HSEh1PBE/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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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	0.286
2	C	-0.508
3	C	-0.262
4	C	-0.262
5	C	-0.159
6	C	-0.159
7	O	-0.338
8	H	0.222
9	H	0.222
10	H	0.220
11	H	0.220
12	H	0.260
13	H	0.260

<r²>	186.549
(<r²>)^1/2	13.658

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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