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	hartrees
Energy at 0K	-307.118714
Energy at 298.15K	-307.125331
HF Energy	-307.118714
Nuclear repulsion energy	269.243211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3084	0.27
2	A₁	3195	3049	6.61
3	A₁	3023	2885	8.86
4	A₁	1797	1715	288.43
5	A₁	1735	1656	0.28
6	A₁	1432	1367	13.67
7	A₁	1421	1356	8.72
8	A₁	1194	1140	5.53
9	A₁	967	923	5.46
10	A₁	903	862	10.31
11	A₁	788	752	1.02
12	A₁	506	483	3.00
13	A₂	1202	1147	0.00
14	A₂	1016	970	0.00
15	A₂	754	719	0.00
16	A₂	361	345	0.00
17	B₁	3045	2906	5.73
18	B₁	1032	985	0.09
19	B₁	950	906	23.73
20	B₁	859	820	37.26
21	B₁	575	549	20.81
22	B₁	316	301	3.82
23	B₁	130	124	0.79
24	B₂	3230	3083	14.39
25	B₂	3194	3048	14.16
26	B₂	1698	1621	3.16
27	B₂	1441	1375	37.67
28	B₂	1391	1328	2.42
29	B₂	1282	1224	26.22
30	B₂	1144	1092	7.65
31	B₂	1008	962	5.99
32	B₂	579	553	0.75
33	B₂	453	432	15.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.816
C3	0.000	1.252	0.330
C4	0.000	-1.252	0.330
C5	0.000	1.253	-1.009
C6	0.000	-1.253	-1.009
O7	0.000	0.000	2.333
H8	0.000	2.173	0.907
H9	0.000	-2.173	0.907
H10	0.000	2.193	-1.557
H11	0.000	-2.193	-1.557
H12	0.866	0.000	-2.496
H13	-0.866	0.000	-2.496

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9256	1.4751	1.4751	2.4614	2.4614	1.2234	2.1823	2.1823	3.4527	3.4527	3.7090	3.7090
C2	2.9256		2.4846	2.4846	1.4900	1.4900	4.1490	3.4830	3.4830	2.2079	2.2079	1.1019	1.1019
C3	1.4751	2.4846		2.5046	1.3392	2.8405	2.3623	1.0860	3.4732	2.1088	3.9282	3.2109	3.2109
C4	1.4751	2.4846	2.5046		2.8405	1.3392	2.3623	3.4732	1.0860	3.9282	2.1088	3.2109	3.2109
C5	2.4614	1.4900	1.3392	2.8405		2.5055	3.5693	2.1249	3.9247	1.0882	3.4888	2.1291	2.1291
C6	2.4614	1.4900	2.8405	1.3392	2.5055		3.5693	3.9247	2.1249	3.4888	1.0882	2.1291	2.1291
O7	1.2234	4.1490	2.3623	2.3623	3.5693	3.5693		2.5994	2.5994	4.4659	4.4659	4.9069	4.9069
H8	2.1823	3.4830	1.0860	3.4732	2.1249	3.9247	2.5994		4.3456	2.4637	5.0127	4.1294	4.1294
H9	2.1823	3.4830	3.4732	1.0860	3.9247	2.1249	2.5994	4.3456		5.0127	2.4637	4.1294	4.1294
H10	3.4527	2.2079	2.1088	3.9282	1.0882	3.4888	4.4659	2.4637	5.0127		4.3854	2.5379	2.5379
H11	3.4527	2.2079	3.9282	2.1088	3.4888	1.0882	4.4659	5.0127	2.4637	4.3854		2.5379	2.5379
H12	3.7090	1.1019	3.2109	3.2109	2.1291	2.1291	4.9069	4.1294	4.1294	2.5379	2.5379		1.7329
H13	3.7090	1.1019	3.2109	3.2109	2.1291	2.1291	4.9069	4.1294	4.1294	2.5379	2.5379	1.7329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.923	C1	C3	H8	116.052
C1	C4	C6	121.923	C1	C4	H9	116.052
C2	C5	C3	122.764	C2	C5	H10	116.962
C2	C6	C4	122.764	C2	C6	H11	116.962
C3	C1	C4	116.191	C3	C1	O7	121.904
C3	C5	H10	120.274	C4	C1	O7	121.904
C4	C6	H11	120.274	C5	C2	C6	114.435
C5	C2	H12	109.543	C5	C2	H13	109.543
C5	C3	H8	122.024	C6	C2	H12	109.543
C6	C2	H13	109.543	C6	C4	H9	122.024
H12	C2	H13	103.687

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

using model chemistry: HSEh1PBE/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	0.396
2	C	-0.320
3	C	-0.131
4	C	-0.131
5	C	-0.109
6	C	-0.109
7	O	-0.496
8	H	0.141
9	H	0.141
10	H	0.138
11	H	0.138
12	H	0.171
13	H	0.171

<r²>	186.665
(<r²>)^1/2	13.663

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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