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	hartrees
Energy at 0K	-306.690257
Energy at 298.15K
HF Energy	-305.635972
Nuclear repulsion energy	268.616834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3088	0.10
2	A₁	3194	3051	7.39
3	A₁	3045	2909	14.43
4	A₁	1769	1689	249.86
5	A₁	1710	1634	26.70
6	A₁	1475	1409	10.49
7	A₁	1434	1370	1.42
8	A₁	1210	1156	6.31
9	A₁	964	921	3.13
10	A₁	891	851	5.46
11	A₁	772	737	3.60
12	A₁	503	481	1.94
13	A₂	1201	1147	0.00
14	A₂	894	854	0.00
15	A₂	709	677	0.00
16	A₂	282	269	0.00
17	B₁	3068	2931	9.00
18	B₁	978	934	26.07
19	B₁	910	869	0.99
20	B₁	669	639	61.22
21	B₁	489	467	1.14
22	B₁	100	96	0.35
23	B₁	318i	304i	0.43
24	B₂	3230	3086	16.45
25	B₂	3193	3050	14.25
26	B₂	1689	1613	0.96
27	B₂	1441	1376	29.08
28	B₂	1412	1349	4.03
29	B₂	1295	1237	28.76
30	B₂	1158	1106	9.71
31	B₂	1005	960	5.02
32	B₂	576	550	0.51
33	B₂	456	435	13.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.825
C3	0.000	1.260	0.330
C4	0.000	-1.260	0.330
C5	0.000	1.258	-1.008
C6	0.000	-1.258	-1.008
O7	0.000	0.000	2.336
H8	0.000	2.179	0.904
H9	0.000	-2.179	0.904
H10	0.000	2.196	-1.554
H11	0.000	-2.196	-1.554
H12	0.872	0.000	-2.490
H13	-0.872	0.000	-2.490

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9386	1.4837	1.4837	2.4667	2.4667	1.2220	2.1891	2.1891	3.4552	3.4552	3.7080	3.7080
C2	2.9386		2.4968	2.4968	1.4998	1.4998	4.1606	3.4922	3.4922	2.2128	2.2128	1.0971	1.0971
C3	1.4837	2.4968		2.5204	1.3387	2.8519	2.3683	1.0832	3.4868	2.1040	3.9366	3.2103	3.2103
C4	1.4837	2.4968	2.5204		2.8519	1.3387	2.3683	3.4868	1.0832	3.9366	2.1040	3.2103	3.2103
C5	2.4667	1.4998	1.3387	2.8519		2.5159	3.5727	2.1225	3.9332	1.0854	3.4969	2.1307	2.1307
C6	2.4667	1.4998	2.8519	1.3387	2.5159		3.5727	3.9332	2.1225	3.4969	1.0854	2.1307	2.1307
O7	1.2220	4.1606	2.3683	2.3683	3.5727	3.5727		2.6073	2.6073	4.4667	4.4667	4.9041	4.9041
H8	2.1891	3.4922	1.0832	3.4868	2.1225	3.9332	2.6073		4.3582	2.4579	5.0184	4.1268	4.1268
H9	2.1891	3.4922	3.4868	1.0832	3.9332	2.1225	2.6073	4.3582		5.0184	2.4579	4.1268	4.1268
H10	3.4552	2.2128	2.1040	3.9366	1.0854	3.4969	4.4667	2.4579	5.0184		4.3923	2.5418	2.5418
H11	3.4552	2.2128	3.9366	2.1040	3.4969	1.0854	4.4667	5.0184	2.4579	4.3923		2.5418	2.5418
H12	3.7080	1.0971	3.2103	3.2103	2.1307	2.1307	4.9041	4.1268	4.1268	2.5418	2.5418		1.7446
H13	3.7080	1.0971	3.2103	3.2103	2.1307	2.1307	4.9041	4.1268	4.1268	2.5418	2.5418	1.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.762	C1	C3	H8	116.171
C1	C4	C6	121.762	C1	C4	H9	116.171
C2	C5	C3	123.091	C2	C5	H10	116.825
C2	C6	C4	123.091	C2	C6	H11	116.825
C3	C1	C4	116.283	C3	C1	O7	121.859
C3	C5	H10	120.084	C4	C1	O7	121.859
C4	C6	H11	120.084	C5	C2	C6	114.011
C5	C2	H12	109.283	C5	C2	H13	109.283
C5	C3	H8	122.067	C6	C2	H12	109.283
C6	C2	H13	109.283	C6	C4	H9	122.067
H12	C2	H13	105.336

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

using model chemistry: QCISD/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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All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: QCISD/TZVP

States and conformations

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