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	hartrees
Energy at 0K	-307.551976
Energy at 298.15K	-307.558561
HF Energy	-307.551976
Nuclear repulsion energy	269.212360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3074	0.18
2	A₁	3155	3040	7.58
3	A₁	2990	2881	9.43
4	A₁	1729	1665	306.77
5	A₁	1693	1631	25.99
6	A₁	1433	1380	20.75
7	A₁	1422	1370	5.20
8	A₁	1201	1157	8.17
9	A₁	968	933	6.61
10	A₁	883	850	9.62
11	A₁	771	743	2.56
12	A₁	510	491	3.41
13	A₂	1207	1163	0.00
14	A₂	1003	966	0.00
15	A₂	748	721	0.00
16	A₂	360	346	0.00
17	B₁	2997	2888	5.43
18	B₁	1013	975	3.47
19	B₁	947	912	21.75
20	B₁	834	803	41.12
21	B₁	575	554	22.71
22	B₁	295	284	3.19
23	B₁	120	116	1.05
24	B₂	3189	3073	13.97
25	B₂	3154	3039	13.38
26	B₂	1658	1597	2.30
27	B₂	1418	1366	29.06
28	B₂	1380	1330	0.30
29	B₂	1276	1230	31.35
30	B₂	1148	1106	12.13
31	B₂	994	958	6.92
32	B₂	581	559	1.56
33	B₂	460	443	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	0.904
H9	0.000	-2.173	0.904
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		2.9267	1.4774	1.4774	2.4613	2.4613	1.2232	2.1827	2.1827	3.4502	3.4502	3.7068	3.7068
C2	2.9267		2.4855	2.4855	1.4933	1.4933	4.1498	3.4815	3.4815	2.2083	2.2083	1.0994	1.0994
C3	1.4774	2.4855		2.5084	1.3365	2.8429	2.3641	1.0834	3.4749	2.1040	3.9277	3.2085	3.2085
C4	1.4774	2.4855	2.5084		2.8429	1.3365	2.3641	3.4749	1.0834	3.9277	2.1040	3.2085	3.2085
C5	2.4613	1.4933	1.3365	2.8429		2.5098	3.5684	2.1199	3.9244	1.0854	3.4906	2.1296	2.1296
C6	2.4613	1.4933	2.8429	1.3365	2.5098		3.5684	3.9244	2.1199	3.4906	1.0854	2.1296	2.1296
O7	1.2232	4.1498	2.3641	2.3641	3.5684	3.5684		2.6010	2.6010	4.4628	4.4628	4.9044	4.9044
H8	2.1827	3.4815	1.0834	3.4749	2.1199	3.9244	2.6010		4.3458	2.4574	5.0096	4.1250	4.1250
H9	2.1827	3.4815	3.4749	1.0834	3.9244	2.1199	2.6010	4.3458		5.0096	2.4574	4.1250	4.1250
H10	3.4502	2.2083	2.1040	3.9277	1.0854	3.4906	4.4628	2.4574	5.0096		4.3853	2.5380	2.5380
H11	3.4502	2.2083	3.9277	2.1040	3.4906	1.0854	4.4628	5.0096	2.4574	4.3853		2.5380	2.5380
H12	3.7068	1.0994	3.2085	3.2085	2.1296	2.1296	4.9044	4.1250	4.1250	2.5380	2.5380		1.7315
H13	3.7068	1.0994	3.2085	3.2085	2.1296	2.1296	4.9044	4.1250	4.1250	2.5380	2.5380	1.7315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.933	C1	C3	H8	116.087
C1	C4	C6	121.933	C1	C4	H9	116.087
C2	C5	C3	122.790	C2	C5	H10	116.945
C2	C6	C4	122.790	C2	C6	H11	116.945
C3	C1	C4	116.194	C3	C1	O7	121.903
C3	C5	H10	120.265	C4	C1	O7	121.903
C4	C6	H11	120.265	C5	C2	C6	114.360
C5	C2	H12	109.515	C5	C2	H13	109.515
C5	C3	H8	121.981	C6	C2	H12	109.515
C6	C2	H13	109.515	C6	C4	H9	121.981
H12	C2	H13	103.903

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

using model chemistry: B3LYPultrafine/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	-0.201
3	C	-0.186
4	C	-0.186
5	C	-0.081
6	C	-0.081
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>	187.616
(<r²>)^1/2	13.697

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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