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	hartrees
Energy at 0K	-307.166053
Energy at 298.15K	-307.172448
HF Energy	-307.166053
Nuclear repulsion energy	268.005648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3087	0.22
2	A₁	3085	3050	8.21
3	A₁	2923	2890	7.11
4	A₁	1667	1648	218.64
5	A₁	1638	1620	61.20
6	A₁	1373	1358	0.23
7	A₁	1366	1351	32.53
8	A₁	1160	1147	7.11
9	A₁	937	927	6.79
10	A₁	873	863	11.88
11	A₁	759	750	1.55
12	A₁	494	489	3.19
13	A₂	1155	1143	0.00
14	A₂	960	950	0.00
15	A₂	721	713	0.00
16	A₂	343	339	0.00
17	B₁	2932	2900	2.93
18	B₁	971	960	1.77
19	B₁	905	895	23.61
20	B₁	808	799	33.16
21	B₁	549	543	25.73
22	B₁	285	282	3.52
23	B₁	113	112	0.65
24	B₂	3120	3085	14.46
25	B₂	3084	3049	13.89
26	B₂	1606	1588	2.85
27	B₂	1374	1359	29.99
28	B₂	1332	1317	0.40
29	B₂	1235	1221	23.86
30	B₂	1108	1095	9.83
31	B₂	975	964	7.50
32	B₂	562	556	1.78
33	B₂	443	438	11.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.822
C3	0.000	1.255	0.331
C4	0.000	-1.255	0.331
C5	0.000	1.257	-1.016
C6	0.000	-1.257	-1.016
O7	0.000	0.000	2.350
H8	0.000	2.181	0.909
H9	0.000	-2.181	0.909
H10	0.000	2.202	-1.567
H11	0.000	-2.202	-1.567
H12	0.869	0.000	-2.510
H13	-0.869	0.000	-2.510

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9359	1.4790	1.4790	2.4730	2.4730	1.2353	2.1911	2.1911	3.4695	3.4695	3.7270	3.7270
C2	2.9359		2.4915	2.4915	1.4928	1.4928	4.1712	3.4948	3.4948	2.2164	2.2164	1.1087	1.1087
C3	1.4790	2.4915		2.5090	1.3467	2.8494	2.3767	1.0923	3.4842	2.1214	3.9432	3.2249	3.2249
C4	1.4790	2.4915	2.5090		2.8494	1.3467	2.3767	3.4842	1.0923	3.9432	2.1214	3.2249	3.2249
C5	2.4730	1.4928	1.3467	2.8494		2.5131	3.5922	2.1352	3.9400	1.0943	3.5020	2.1371	2.1371
C6	2.4730	1.4928	2.8494	1.3467	2.5131		3.5922	3.9400	2.1352	3.5020	1.0943	2.1371	2.1371
O7	1.2353	4.1712	2.3767	2.3767	3.5922	3.5922		2.6143	2.6143	4.4932	4.4932	4.9367	4.9367
H8	2.1911	3.4948	1.0923	3.4842	2.1352	3.9400	2.6143		4.3629	2.4760	5.0342	4.1475	4.1475
H9	2.1911	3.4948	3.4842	1.0923	3.9400	2.1352	2.6143	4.3629		5.0342	2.4760	4.1475	4.1475
H10	3.4695	2.2164	2.1214	3.9432	1.0943	3.5020	4.4932	2.4760	5.0342		4.4036	2.5480	2.5480
H11	3.4695	2.2164	3.9432	2.1214	3.5020	1.0943	4.4932	5.0342	2.4760	4.4036		2.5480	2.5480
H12	3.7270	1.1087	3.2249	3.2249	2.1371	2.1371	4.9367	4.1475	4.1475	2.5480	2.5480		1.7381
H13	3.7270	1.1087	3.2249	3.2249	2.1371	2.1371	4.9367	4.1475	4.1475	2.5480	2.5480	1.7381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.067	C1	C3	H8	116.084
C1	C4	C6	122.067	C1	C4	H9	116.084
C2	C5	C3	122.586	C2	C5	H10	117.069
C2	C6	C4	122.586	C2	C6	H11	117.069
C3	C1	C4	116.041	C3	C1	O7	121.979
C3	C5	H10	120.345	C4	C1	O7	121.979
C4	C6	H11	120.345	C5	C2	C6	114.653
C5	C2	H12	109.585	C5	C2	H13	109.585
C5	C3	H8	121.849	C6	C2	H12	109.585
C6	C2	H13	109.585	C6	C4	H9	121.849
H12	C2	H13	103.235

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

using model chemistry: PBEPBE/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	0.150
2	C	-0.175
3	C	-0.171
4	C	-0.171
5	C	-0.097
6	C	-0.097
7	O	-0.241
8	H	0.119
9	H	0.119
10	H	0.135
11	H	0.135
12	H	0.147
13	H	0.147

<r²>	188.946
(<r²>)^1/2	13.746

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

using model chemistry: PBEPBE/TZVP

States and conformations

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