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	hartrees
Energy at 0K	-307.551979
Energy at 298.15K	-307.558560
HF Energy	-307.551979
Nuclear repulsion energy	269.213589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3081	0.17
2	A₁	3156	3047	7.61
3	A₁	2991	2888	9.42
4	A₁	1729	1669	306.65
5	A₁	1693	1634	26.25
6	A₁	1432	1383	20.45
7	A₁	1422	1372	5.49
8	A₁	1201	1159	8.17
9	A₁	968	934	6.66
10	A₁	883	852	9.53
11	A₁	771	745	2.56
12	A₁	510	492	3.41
13	A₂	1207	1166	0.00
14	A₂	1002	968	0.00
15	A₂	747	721	0.00
16	A₂	360	348	0.00
17	B₁	2998	2895	5.44
18	B₁	1012	977	3.46
19	B₁	946	913	21.70
20	B₁	833	805	41.04
21	B₁	574	554	22.83
22	B₁	294	284	3.26
23	B₁	119	115	1.01
24	B₂	3190	3080	14.09
25	B₂	3155	3046	13.30
26	B₂	1658	1601	2.31
27	B₂	1418	1369	29.04
28	B₂	1380	1333	0.30
29	B₂	1276	1232	31.36
30	B₂	1148	1108	12.16
31	B₂	994	960	6.92
32	B₂	580	560	1.56
33	B₂	460	444	13.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.817
C3	0.000	1.254	0.329
C4	0.000	-1.254	0.329
C5	0.000	1.255	-1.007
C6	0.000	-1.255	-1.007
O7	0.000	0.000	2.333
H8	0.000	2.173	0.903
H9	0.000	-2.173	0.903
H10	0.000	2.193	-1.554
H11	0.000	-2.193	-1.554
H12	0.866	0.000	-2.494
H13	-0.866	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9268	1.4774	1.4774	2.4613	2.4613	1.2232	2.1827	2.1827	3.4502	3.4502	3.7070	3.7070
C2	2.9268		2.4856	2.4856	1.4932	1.4932	4.1500	3.4815	3.4815	2.2083	2.2083	1.0994	1.0994
C3	1.4774	2.4856		2.5083	1.3365	2.8427	2.3641	1.0834	3.4748	2.1039	3.9276	3.2086	3.2086
C4	1.4774	2.4856	2.5083		2.8427	1.3365	2.3641	3.4748	1.0834	3.9276	2.1039	3.2086	3.2086
C5	2.4613	1.4932	1.3365	2.8427		2.5096	3.5684	2.1198	3.9243	1.0854	3.4905	2.1297	2.1297
C6	2.4613	1.4932	2.8427	1.3365	2.5096		3.5684	3.9243	2.1198	3.4905	1.0854	2.1297	2.1297
O7	1.2232	4.1500	2.3641	2.3641	3.5684	3.5684		2.6011	2.6011	4.4628	4.4628	4.9046	4.9046
H8	2.1827	3.4815	1.0834	3.4748	2.1198	3.9243	2.6011		4.3457	2.4573	5.0095	4.1250	4.1250
H9	2.1827	3.4815	3.4748	1.0834	3.9243	2.1198	2.6011	4.3457		5.0095	2.4573	4.1250	4.1250
H10	3.4502	2.2083	2.1039	3.9276	1.0854	3.4905	4.4628	2.4573	5.0095		4.3852	2.5381	2.5381
H11	3.4502	2.2083	3.9276	2.1039	3.4905	1.0854	4.4628	5.0095	2.4573	4.3852		2.5381	2.5381
H12	3.7070	1.0994	3.2086	3.2086	2.1297	2.1297	4.9046	4.1250	4.1250	2.5381	2.5381		1.7314
H13	3.7070	1.0994	3.2086	3.2086	2.1297	2.1297	4.9046	4.1250	4.1250	2.5381	2.5381	1.7314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.936	C1	C3	H8	116.086
C1	C4	C6	121.936	C1	C4	H9	116.086
C2	C5	C3	122.796	C2	C5	H10	116.943
C2	C6	C4	122.796	C2	C6	H11	116.943
C3	C1	C4	116.185	C3	C1	O7	121.908
C3	C5	H10	120.260	C4	C1	O7	121.908
C4	C6	H11	120.260	C5	C2	C6	114.350
C5	C2	H12	109.519	C5	C2	H13	109.519
C5	C3	H8	121.977	C6	C2	H12	109.519
C6	C2	H13	109.519	C6	C4	H9	121.977
H12	C2	H13	103.895

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

using model chemistry: B3LYP/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	0.203
2	C	-0.200
3	C	-0.186
4	C	-0.186
5	C	-0.082
6	C	-0.082
7	O	-0.295
8	H	0.130
9	H	0.130
10	H	0.140
11	H	0.140
12	H	0.144
13	H	0.144

<r²>	187.617
(<r²>)^1/2	13.697

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

using model chemistry: B3LYP/TZVP

States and conformations

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