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	hartrees
Energy at 0K	-307.412153
Energy at 298.15K	-307.418699
HF Energy	-307.412153
Nuclear repulsion energy	269.701434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3050	0.00
2	A₁	3178	3007	2.44
3	A₁	3039	2875	2.81
4	A₁	1804	1707	382.26
5	A₁	1732	1639	0.06
6	A₁	1441	1363	18.98
7	A₁	1424	1347	7.26
8	A₁	1202	1137	7.61
9	A₁	967	915	5.51
10	A₁	896	848	9.97
11	A₁	782	740	2.83
12	A₁	508	480	2.97
13	A₂	1223	1157	0.00
14	A₂	1019	964	0.00
15	A₂	758	717	0.00
16	A₂	355	336	0.00
17	B₁	3060	2896	2.10
18	B₁	1022	967	5.60
19	B₁	953	901	24.23
20	B₁	822	777	47.11
21	B₁	574	543	20.02
22	B₁	267	253	2.77
23	B₁	107	102	1.19
24	B₂	3222	3049	5.07
25	B₂	3177	3006	9.35
26	B₂	1696	1605	1.34
27	B₂	1436	1359	35.64
28	B₂	1394	1319	2.07
29	B₂	1286	1217	29.72
30	B₂	1154	1092	8.60
31	B₂	1009	954	6.20
32	B₂	581	549	0.69
33	B₂	464	439	14.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.813
C3	0.000	1.257	0.328
C4	0.000	-1.257	0.328
C5	0.000	1.254	-1.003
C6	0.000	-1.254	-1.003
O7	0.000	0.000	2.323
H8	0.000	2.174	0.905
H9	0.000	-2.174	0.905
H10	0.000	2.191	-1.550
H11	0.000	-2.191	-1.550
H12	0.868	0.000	-2.484
H13	-0.868	0.000	-2.484

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9223	1.4797	1.4797	2.4565	2.4565	1.2137	2.1834	2.1834	3.4457	3.4457	3.6966	3.6966
C2	2.9223		2.4834	2.4834	1.4928	1.4928	4.1360	3.4807	3.4807	2.2066	2.2066	1.0970	1.0970
C3	1.4797	2.4834		2.5142	1.3317	2.8424	2.3574	1.0830	3.4791	2.0982	3.9267	3.2008	3.2008
C4	1.4797	2.4834	2.5142		2.8424	1.3317	2.3574	3.4791	1.0830	3.9267	2.0982	3.2008	3.2008
C5	2.4565	1.4928	1.3317	2.8424		2.5079	3.5545	2.1185	3.9232	1.0850	3.4881	2.1258	2.1258
C6	2.4565	1.4928	2.8424	1.3317	2.5079		3.5545	3.9232	2.1185	3.4881	1.0850	2.1258	2.1258
O7	1.2137	4.1360	2.3574	2.3574	3.5545	3.5545		2.5952	2.5952	4.4499	4.4499	4.8847	4.8847
H8	2.1834	3.4807	1.0830	3.4791	2.1185	3.9232	2.5952		4.3477	2.4556	5.0081	4.1191	4.1191
H9	2.1834	3.4807	3.4791	1.0830	3.9232	2.1185	2.5952	4.3477		5.0081	2.4556	4.1191	4.1191
H10	3.4457	2.2066	2.0982	3.9267	1.0850	3.4881	4.4499	2.4556	5.0081		4.3818	2.5348	2.5348
H11	3.4457	2.2066	3.9267	2.0982	3.4881	1.0850	4.4499	5.0081	2.4556	4.3818		2.5348	2.5348
H12	3.6966	1.0970	3.2008	3.2008	2.1258	2.1258	4.8847	4.1191	4.1191	2.5348	2.5348		1.7357
H13	3.6966	1.0970	3.2008	3.2008	2.1258	2.1258	4.8847	4.1191	4.1191	2.5348	2.5348	1.7357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.702	C1	C3	H8	115.991
C1	C4	C6	121.702	C1	C4	H9	115.991
C2	C5	C3	122.996	C2	C5	H10	116.853
C2	C6	C4	122.996	C2	C6	H11	116.853
C3	C1	C4	116.326	C3	C1	O7	121.837
C3	C5	H10	120.151	C4	C1	O7	121.837
C4	C6	H11	120.151	C5	C2	C6	114.280
C5	C2	H12	109.384	C5	C2	H13	109.384
C5	C3	H8	122.307	C6	C2	H12	109.384
C6	C2	H13	109.384	C6	C4	H9	122.307
H12	C2	H13	104.575

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

using model chemistry: M06-2X/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	0.228
2	C	-0.358
3	C	-0.211
4	C	-0.211
5	C	-0.078
6	C	-0.078
7	O	-0.328
8	H	0.170
9	H	0.170
10	H	0.172
11	H	0.172
12	H	0.176
13	H	0.176

<r²>	186.863
(<r²>)^1/2	13.670

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

using model chemistry: M06-2X/TZVP

States and conformations

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