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	hartrees
Energy at 0K	-305.417517
Energy at 298.15K	-305.424273
HF Energy	-305.417517
Nuclear repulsion energy	268.473526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3110	0.11
2	A₁	3197	3069	3.50
3	A₁	3028	2906	3.16
4	A₁	1756	1686	137.64
5	A₁	1708	1639	39.67
6	A₁	1480	1420	25.47
7	A₁	1447	1389	2.77
8	A₁	1242	1192	6.63
9	A₁	984	945	5.35
10	A₁	890	854	9.97
11	A₁	777	746	0.89
12	A₁	523	502	2.78
13	A₂	1266	1215	0.00
14	A₂	1067	1024	0.00
15	A₂	781	749	0.00
16	A₂	379	363	0.00
17	B₁	3047	2925	2.74
18	B₁	1080	1036	4.17
19	B₁	971	932	37.21
20	B₁	904	868	35.26
21	B₁	601	577	44.98
22	B₁	337	324	2.87
23	B₁	137	132	0.23
24	B₂	3237	3107	12.07
25	B₂	3196	3067	10.95
26	B₂	1694	1626	5.90
27	B₂	1434	1377	18.67
28	B₂	1394	1338	5.76
29	B₂	1298	1246	28.64
30	B₂	1173	1126	18.77
31	B₂	1010	969	13.36
32	B₂	594	570	1.80
33	B₂	446	428	12.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.116
C2	0.000	0.000	-1.830
C3	0.000	1.245	0.325
C4	0.000	-1.245	0.325
C5	0.000	1.254	-1.012
C6	0.000	-1.254	-1.012
O7	0.000	0.000	2.357
H8	0.000	2.165	0.897
H9	0.000	-2.165	0.897
H10	0.000	2.194	-1.559
H11	0.000	-2.194	-1.559
H12	0.877	0.000	-2.500
H13	-0.877	0.000	-2.500

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9457	1.4747	1.4747	2.4699	2.4699	1.2413	2.1761	2.1761	3.4588	3.4588	3.7206	3.7206
C2	2.9457		2.4883	2.4883	1.4968	1.4968	4.1871	3.4822	3.4822	2.2102	2.2102	1.1033	1.1033
C3	1.4747	2.4883		2.4891	1.3371	2.8336	2.3832	1.0841	3.4574	2.1089	3.9201	3.2089	3.2089
C4	1.4747	2.4883	2.4891		2.8336	1.3371	2.3832	3.4574	1.0841	3.9201	2.1089	3.2089	3.2089
C5	2.4699	1.4968	1.3371	2.8336		2.5074	3.5951	2.1160	3.9160	1.0870	3.4902	2.1339	2.1339
C6	2.4699	1.4968	2.8336	1.3371	2.5074		3.5951	3.9160	2.1160	3.4902	1.0870	2.1339	2.1339
O7	1.2413	4.1871	2.3832	2.3832	3.5951	3.5951		2.6112	2.6112	4.4882	4.4882	4.9356	4.9356
H8	2.1761	3.4822	1.0841	3.4574	2.1160	3.9160	2.6112		4.3301	2.4561	5.0029	4.1229	4.1229
H9	2.1761	3.4822	3.4574	1.0841	3.9160	2.1160	2.6112	4.3301		5.0029	2.4561	4.1229	4.1229
H10	3.4588	2.2102	2.1089	3.9201	1.0870	3.4902	4.4882	2.4561	5.0029		4.3870	2.5429	2.5429
H11	3.4588	2.2102	3.9201	2.1089	3.4902	1.0870	4.4882	5.0029	2.4561	4.3870		2.5429	2.5429
H12	3.7206	1.1033	3.2089	3.2089	2.1339	2.1339	4.9356	4.1229	4.1229	2.5429	2.5429		1.7531
H13	3.7206	1.1033	3.2089	3.2089	2.1339	2.1339	4.9356	4.1229	4.1229	2.5429	2.5429	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.830	C1	C3	H8	115.676
C1	C4	C6	122.830	C1	C4	H9	115.676
C2	C5	C3	122.721	C2	C5	H10	116.720
C2	C6	C4	122.721	C2	C6	H11	116.720
C3	C1	C4	115.123	C3	C1	O7	122.439
C3	C5	H10	120.559	C4	C1	O7	122.439
C4	C6	H11	120.559	C5	C2	C6	113.775
C5	C2	H12	109.376	C5	C2	H13	109.376
C5	C3	H8	121.493	C6	C2	H12	109.376
C6	C2	H13	109.376	C6	C4	H9	121.493
H12	C2	H13	105.208

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

using model chemistry: HSEh1PBE/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	0.373
2	C	-0.554
3	C	-0.233
4	C	-0.233
5	C	-0.168
6	C	-0.168
7	O	-0.497
8	H	0.241
9	H	0.241
10	H	0.234
11	H	0.234
12	H	0.266
13	H	0.266

<r²>	187.983
(<r²>)^1/2	13.711

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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