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	hartrees
Energy at 0K	-307.556820
Energy at 298.15K	-307.563490
HF Energy	-307.556820
Nuclear repulsion energy	269.514483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3080	0.34
2	A₁	3150	3045	8.95
3	A₁	2985	2885	9.96
4	A₁	1733	1675	294.67
5	A₁	1695	1638	14.13
6	A₁	1430	1382	17.40
7	A₁	1421	1374	7.23
8	A₁	1196	1156	7.74
9	A₁	970	938	6.70
10	A₁	883	854	9.54
11	A₁	772	747	2.37
12	A₁	509	492	3.19
13	A₂	1206	1166	0.00
14	A₂	1024	990	0.00
15	A₂	756	731	0.00
16	A₂	367	355	0.00
17	B₁	2990	2890	5.88
18	B₁	1041	1007	0.03
19	B₁	952	920	28.50
20	B₁	868	839	30.42
21	B₁	580	560	22.81
22	B₁	324	313	2.66
23	B₁	128	123	0.99
24	B₂	3185	3079	15.92
25	B₂	3150	3044	13.41
26	B₂	1658	1603	2.89
27	B₂	1421	1373	30.18
28	B₂	1380	1334	0.15
29	B₂	1276	1233	29.09
30	B₂	1144	1106	9.88
31	B₂	994	961	6.39
32	B₂	580	561	1.41
33	B₂	457	442	13.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.815
C3	0.000	1.253	0.329
C4	0.000	-1.253	0.329
C5	0.000	1.253	-1.006
C6	0.000	-1.253	-1.006
O7	0.000	0.000	2.331
H8	0.000	2.170	0.903
H9	0.000	-2.170	0.903
H10	0.000	2.190	-1.552
H11	0.000	-2.190	-1.552
H12	0.864	0.000	-2.493
H13	-0.864	0.000	-2.493

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9239	1.4757	1.4757	2.4589	2.4589	1.2216	2.1798	2.1798	3.4467	3.4467	3.7046	3.7046
C2	2.9239		2.4827	2.4827	1.4915	1.4915	4.1454	3.4774	3.4774	2.2056	2.2056	1.0984	1.0984
C3	1.4757	2.4827		2.5051	1.3351	2.8394	2.3614	1.0821	3.4702	2.1018	3.9229	3.2062	3.2062
C4	1.4757	2.4827	2.5051		2.8394	1.3351	2.3614	3.4702	1.0821	3.9229	2.1018	3.2062	3.2062
C5	2.4589	1.4915	1.3351	2.8394		2.5068	3.5646	2.1175	3.9196	1.0841	3.4864	2.1280	2.1280
C6	2.4589	1.4915	2.8394	1.3351	2.5068		3.5646	3.9196	2.1175	3.4864	1.0841	2.1280	2.1280
O7	1.2216	4.1454	2.3614	2.3614	3.5646	3.5646		2.5977	2.5977	4.4580	4.4580	4.9008	4.9008
H8	2.1798	3.4774	1.0821	3.4702	2.1175	3.9196	2.5977		4.3399	2.4551	5.0035	4.1216	4.1216
H9	2.1798	3.4774	3.4702	1.0821	3.9196	2.1175	2.5977	4.3399		5.0035	2.4551	4.1216	4.1216
H10	3.4467	2.2056	2.1018	3.9229	1.0841	3.4864	4.4580	2.4551	5.0035		4.3798	2.5352	2.5352
H11	3.4467	2.2056	3.9229	2.1018	3.4864	1.0841	4.4580	5.0035	2.4551	4.3798		2.5352	2.5352
H12	3.7046	1.0984	3.2062	3.2062	2.1280	2.1280	4.9008	4.1216	4.1216	2.5352	2.5352		1.7274
H13	3.7046	1.0984	3.2062	3.2062	2.1280	2.1280	4.9008	4.1216	4.1216	2.5352	2.5352	1.7274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.961	C1	C3	H8	116.053
C1	C4	C6	121.961	C1	C4	H9	116.053
C2	C5	C3	122.784	C2	C5	H10	116.929
C2	C6	C4	122.784	C2	C6	H11	116.929
C3	C1	C4	116.154	C3	C1	O7	121.923
C3	C5	H10	120.286	C4	C1	O7	121.923
C4	C6	H11	120.286	C5	C2	C6	114.356
C5	C2	H12	109.566	C5	C2	H13	109.566
C5	C3	H8	121.986	C6	C2	H12	109.566
C6	C2	H13	109.566	C6	C4	H9	121.986
H12	C2	H13	103.682

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

using model chemistry: B3LYP/cc-pVTZ

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	0.236
2	C	-0.103
3	C	-0.162
4	C	-0.162
5	C	-0.104
6	C	-0.104
7	O	-0.314
8	H	0.125
9	H	0.125
10	H	0.126
11	H	0.126
12	H	0.106
13	H	0.106

<r²>	187.044
(<r²>)^1/2	13.676

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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