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	hartrees
Energy at 0K	-307.451942
Energy at 298.15K	-307.458551
HF Energy	-307.451942
Nuclear repulsion energy	268.402288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3080	0.51
2	A₁	3168	3044	8.48
3	A₁	2997	2879	12.39
4	A₁	1761	1692	268.83
5	A₁	1711	1644	3.13
6	A₁	1443	1386	14.29
7	A₁	1421	1366	2.84
8	A₁	1196	1149	5.72
9	A₁	964	926	6.03
10	A₁	886	851	8.27
11	A₁	775	744	1.43
12	A₁	506	486	2.99
13	A₂	1202	1155	0.00
14	A₂	1012	973	0.00
15	A₂	751	722	0.00
16	A₂	362	348	0.00
17	B₁	3009	2891	9.29
18	B₁	1030	989	0.09
19	B₁	954	917	18.68
20	B₁	856	823	34.73
21	B₁	578	556	16.50
22	B₁	318	305	3.66
23	B₁	133	128	0.91
24	B₂	3204	3079	18.79
25	B₂	3167	3043	16.94
26	B₂	1674	1609	2.70
27	B₂	1424	1368	32.21
28	B₂	1383	1329	1.45
29	B₂	1276	1226	29.89
30	B₂	1144	1099	9.85
31	B₂	995	956	5.46
32	B₂	577	555	0.97
33	B₂	453	435	14.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.823
C3	0.000	1.257	0.331
C4	0.000	-1.257	0.331
C5	0.000	1.258	-1.011
C6	0.000	-1.258	-1.011
O7	0.000	0.000	2.341
H8	0.000	2.177	0.908
H9	0.000	-2.177	0.908
H10	0.000	2.198	-1.559
H11	0.000	-2.198	-1.559
H12	0.867	0.000	-2.503
H13	-0.867	0.000	-2.503

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9362	1.4805	1.4805	2.4688	2.4688	1.2279	2.1866	2.1866	3.4604	3.4604	3.7192	3.7192
C2	2.9362		2.4937	2.4937	1.4977	1.4977	4.1640	3.4923	3.4923	2.2139	2.2139	1.1024	1.1024
C3	1.4805	2.4937		2.5138	1.3416	2.8507	2.3708	1.0860	3.4820	2.1116	3.9383	3.2195	3.2195
C4	1.4805	2.4937	2.5138		2.8507	1.3416	2.3708	3.4820	1.0860	3.9383	2.1116	3.2195	3.2195
C5	2.4688	1.4977	1.3416	2.8507		2.5168	3.5803	2.1271	3.9347	1.0882	3.4998	2.1363	2.1363
C6	2.4688	1.4977	2.8507	1.3416	2.5168		3.5803	3.9347	2.1271	3.4998	1.0882	2.1363	2.1363
O7	1.2279	4.1640	2.3708	2.3708	3.5803	3.5803		2.6064	2.6064	4.4772	4.4772	4.9215	4.9215
H8	2.1866	3.4923	1.0860	3.4820	2.1271	3.9347	2.6064		4.3539	2.4672	5.0228	4.1386	4.1386
H9	2.1866	3.4923	3.4820	1.0860	3.9347	2.1271	2.6064	4.3539		5.0228	2.4672	4.1386	4.1386
H10	3.4604	2.2139	2.1116	3.9383	1.0882	3.4998	4.4772	2.4672	5.0228		4.3964	2.5447	2.5447
H11	3.4604	2.2139	3.9383	2.1116	3.4998	1.0882	4.4772	5.0228	2.4672	4.3964		2.5447	2.5447
H12	3.7192	1.1024	3.2195	3.2195	2.1363	2.1363	4.9215	4.1386	4.1386	2.5447	2.5447		1.7347
H13	3.7192	1.1024	3.2195	3.2195	2.1363	2.1363	4.9215	4.1386	4.1386	2.5447	2.5447	1.7347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.963	C1	C3	H8	116.008
C1	C4	C6	121.963	C1	C4	H9	116.008
C2	C5	C3	122.777	C2	C5	H10	116.887
C2	C6	C4	122.777	C2	C6	H11	116.887
C3	C1	C4	116.200	C3	C1	O7	121.900
C3	C5	H10	120.336	C4	C1	O7	121.900
C4	C6	H11	120.336	C5	C2	C6	114.321
C5	C2	H12	109.555	C5	C2	H13	109.555
C5	C3	H8	122.029	C6	C2	H12	109.555
C6	C2	H13	109.555	C6	C4	H9	122.029
H12	C2	H13	103.772

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

using model chemistry: B3LYPultrafine/6-31G**

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	0.397
2	C	-0.256
3	C	-0.094
4	C	-0.094
5	C	-0.076
6	C	-0.076
7	O	-0.496
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.140
13	H	0.140

<r²>	187.855
(<r²>)^1/2	13.706

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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