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	hartrees
Energy at 0K	-305.649147
Energy at 298.15K	-305.655925
HF Energy	-305.649147
Nuclear repulsion energy	268.330546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3082	0.02
2	A₁	3214	3046	2.68
3	A₁	3055	2896	2.87
4	A₁	1784	1691	174.28
5	A₁	1731	1641	25.01
6	A₁	1494	1416	23.85
7	A₁	1457	1381	4.19
8	A₁	1257	1191	6.63
9	A₁	986	935	4.69
10	A₁	884	838	9.36
11	A₁	770	730	1.70
12	A₁	525	497	2.65
13	A₂	1283	1216	0.00
14	A₂	1082	1026	0.00
15	A₂	787	746	0.00
16	A₂	385	365	0.00
17	B₁	3080	2920	3.06
18	B₁	1095	1038	3.86
19	B₁	983	931	39.30
20	B₁	909	862	39.62
21	B₁	605	574	44.13
22	B₁	335	317	2.86
23	B₁	133	126	0.32
24	B₂	3249	3080	11.27
25	B₂	3213	3045	9.07
26	B₂	1717	1627	5.13
27	B₂	1444	1368	16.35
28	B₂	1408	1335	7.40
29	B₂	1305	1237	28.64
30	B₂	1184	1122	24.11
31	B₂	1010	957	13.51
32	B₂	596	565	1.82
33	B₂	451	428	12.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.127
C2	0.000	0.000	-1.835
C3	0.000	1.251	0.322
C4	0.000	-1.251	0.322
C5	0.000	1.256	-1.013
C6	0.000	-1.256	-1.013
O7	0.000	0.000	2.359
H8	0.000	2.170	0.894
H9	0.000	-2.170	0.894
H10	0.000	2.193	-1.563
H11	0.000	-2.193	-1.563
H12	0.878	0.000	-2.499
H13	-0.878	0.000	-2.499

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9624	1.4875	1.4875	2.4810	2.4810	1.2319	2.1827	2.1827	3.4705	3.4705	3.7310	3.7310
C2	2.9624		2.4941	2.4941	1.5015	1.5015	4.1943	3.4871	3.4871	2.2099	2.2099	1.1005	1.1005
C3	1.4875	2.4941		2.5020	1.3348	2.8401	2.3902	1.0825	3.4687	2.1073	3.9261	3.2088	3.2088
C4	1.4875	2.4941	2.5020		2.8401	1.3348	2.3902	3.4687	1.0825	3.9261	2.1073	3.2088	3.2088
C5	2.4810	1.5015	1.3348	2.8401		2.5118	3.5978	2.1145	3.9209	1.0867	3.4925	2.1350	2.1350
C6	2.4810	1.5015	2.8401	1.3348	2.5118		3.5978	3.9209	2.1145	3.4925	1.0867	2.1350	2.1350
O7	1.2319	4.1943	2.3902	2.3902	3.5978	3.5978		2.6183	2.6183	4.4932	4.4932	4.9369	4.9369
H8	2.1827	3.4871	1.0825	3.4687	2.1145	3.9209	2.6183		4.3404	2.4569	5.0073	4.1225	4.1225
H9	2.1827	3.4871	3.4687	1.0825	3.9209	2.1145	2.6183	4.3404		5.0073	2.4569	4.1225	4.1225
H10	3.4705	2.2099	2.1073	3.9261	1.0867	3.4925	4.4932	2.4569	5.0073		4.3860	2.5410	2.5410
H11	3.4705	2.2099	3.9261	2.1073	3.4925	1.0867	4.4932	5.0073	2.4569	4.3860		2.5410	2.5410
H12	3.7310	1.1005	3.2088	3.2088	2.1350	2.1350	4.9369	4.1225	4.1225	2.5410	2.5410		1.7553
H13	3.7310	1.1005	3.2088	3.2088	2.1350	2.1350	4.9369	4.1225	4.1225	2.5410	2.5410	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.964	C1	C3	H8	115.364
C1	C4	C6	122.964	C1	C4	H9	115.364
C2	C5	C3	123.022	C2	C5	H10	116.350
C2	C6	C4	123.022	C2	C6	H11	116.350
C3	C1	C4	114.494	C3	C1	O7	122.753
C3	C5	H10	120.629	C4	C1	O7	122.753
C4	C6	H11	120.629	C5	C2	C6	113.536
C5	C2	H12	109.307	C5	C2	H13	109.307
C5	C3	H8	121.672	C6	C2	H12	109.307
C6	C2	H13	109.307	C6	C4	H9	121.672
H12	C2	H13	105.788

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

using model chemistry: wB97X-D/3-21G*

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	0.386
2	C	-0.538
3	C	-0.241
4	C	-0.241
5	C	-0.169
6	C	-0.169
7	O	-0.499
8	H	0.242
9	H	0.242
10	H	0.234
11	H	0.234
12	H	0.259
13	H	0.259

<r²>	188.106
(<r²>)^1/2	13.715

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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