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	hartrees
Energy at 0K	-307.148217
Energy at 298.15K	-307.154830
HF Energy	-307.148217
Nuclear repulsion energy	269.686444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3082	0.66
2	A₁	3178	3046	11.36
3	A₁	3020	2894	10.30
4	A₁	1785	1711	317.65
5	A₁	1727	1655	1.77
6	A₁	1438	1379	22.15
7	A₁	1421	1362	5.76
8	A₁	1196	1146	8.00
9	A₁	968	928	5.84
10	A₁	902	865	10.78
11	A₁	785	753	1.39
12	A₁	507	486	3.06
13	A₂	1216	1166	0.00
14	A₂	1012	970	0.00
15	A₂	751	720	0.00
16	A₂	360	345	0.00
17	B₁	3035	2909	7.06
18	B₁	1028	985	0.25
19	B₁	949	909	31.56
20	B₁	864	828	39.39
21	B₁	574	550	28.82
22	B₁	311	298	3.07
23	B₁	126	120	0.67
24	B₂	3213	3080	20.13
25	B₂	3177	3046	15.73
26	B₂	1690	1620	3.26
27	B₂	1439	1379	36.87
28	B₂	1394	1336	2.14
29	B₂	1282	1229	25.09
30	B₂	1146	1098	9.74
31	B₂	1008	966	8.02
32	B₂	579	555	0.97
33	B₂	455	436	15.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.111
C2	0.000	0.000	-1.813
C3	0.000	1.250	0.329
C4	0.000	-1.250	0.329
C5	0.000	1.251	-1.007
C6	0.000	-1.251	-1.007
O7	0.000	0.000	2.328
H8	0.000	2.171	0.905
H9	0.000	-2.171	0.905
H10	0.000	2.191	-1.554
H11	0.000	-2.191	-1.554
H12	0.865	0.000	-2.493
H13	-0.865	0.000	-2.493

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9238	1.4745	1.4745	2.4595	2.4595	1.2173	2.1811	2.1811	3.4499	3.4499	3.7068	3.7068
C2	2.9238		2.4805	2.4805	1.4879	1.4879	4.1411	3.4784	3.4784	2.2065	2.2065	1.1010	1.1010
C3	1.4745	2.4805		2.5007	1.3363	2.8357	2.3577	1.0858	3.4697	2.1052	3.9231	3.2064	3.2064
C4	1.4745	2.4805	2.5007		2.8357	1.3363	2.3577	3.4697	1.0858	3.9231	2.1052	3.2064	3.2064
C5	2.4595	1.4879	1.3363	2.8357		2.5014	3.5619	2.1216	3.9197	1.0880	3.4851	2.1268	2.1268
C6	2.4595	1.4879	2.8357	1.3363	2.5014		3.5619	3.9197	2.1216	3.4851	1.0880	2.1268	2.1268
O7	1.2173	4.1411	2.3577	2.3577	3.5619	3.5619		2.5964	2.5964	4.4577	4.4577	4.8988	4.8988
H8	2.1811	3.4784	1.0858	3.4697	2.1216	3.9197	2.5964		4.3426	2.4585	5.0075	4.1244	4.1244
H9	2.1811	3.4784	3.4697	1.0858	3.9197	2.1216	2.5964	4.3426		5.0075	2.4585	4.1244	4.1244
H10	3.4499	2.2065	2.1052	3.9231	1.0880	3.4851	4.4577	2.4585	5.0075		4.3824	2.5364	2.5364
H11	3.4499	2.2065	3.9231	2.1052	3.4851	1.0880	4.4577	5.0075	2.4585	4.3824		2.5364	2.5364
H12	3.7068	1.1010	3.2064	3.2064	2.1268	2.1268	4.8988	4.1244	4.1244	2.5364	2.5364		1.7308
H13	3.7068	1.1010	3.2064	3.2064	2.1268	2.1268	4.8988	4.1244	4.1244	2.5364	2.5364	1.7308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.022	C1	C3	H8	116.006
C1	C4	C6	122.022	C1	C4	H9	116.006
C2	C5	C3	122.784	C2	C5	H10	117.020
C2	C6	C4	122.784	C2	C6	H11	117.020
C3	C1	C4	115.989	C3	C1	O7	122.006
C3	C5	H10	120.196	C4	C1	O7	122.006
C4	C6	H11	120.196	C5	C2	C6	114.401
C5	C2	H12	109.565	C5	C2	H13	109.565
C5	C3	H8	121.972	C6	C2	H12	109.565
C6	C2	H13	109.565	C6	C4	H9	121.972
H12	C2	H13	103.630

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

using model chemistry: PBE1PBE/6-311G*

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	0.289
2	C	-0.511
3	C	-0.263
4	C	-0.263
5	C	-0.159
6	C	-0.159
7	O	-0.340
8	H	0.222
9	H	0.222
10	H	0.221
11	H	0.221
12	H	0.261
13	H	0.261

<r²>	186.533
(<r²>)^1/2	13.658

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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