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	hartrees
Energy at 0K	-303.261193
Energy at 298.15K	-303.267412
HF Energy	-303.261193
Nuclear repulsion energy	264.750059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3508	3098	1.95
2	A₁	3477	3071	22.03
3	A₁	3333	2944	0.63
4	A₁	1877	1657	42.35
5	A₁	1795	1585	19.00
6	A₁	1639	1447	7.67
7	A₁	1521	1343	3.30
8	A₁	1276	1127	0.88
9	A₁	993	877	0.79
10	A₁	955	843	3.32
11	A₁	797	704	1.24
12	A₁	511	451	0.38
13	A₂	1307	1154	0.00
14	A₂	1086	959	0.00
15	A₂	778	687	0.00
16	A₂	383	338	0.00
17	B₁	3415	3016	0.29
18	B₁	1091	964	0.21
19	B₁	1036	914	1.85
20	B₁	858	758	29.98
21	B₁	599	529	14.26
22	B₁	304	268	0.66
23	B₁	109	97	0.12
24	B₂	3506	3096	0.72
25	B₂	3475	3069	0.26
26	B₂	1832	1618	3.18
27	B₂	1523	1345	7.02
28	B₂	1490	1316	6.31
29	B₂	1323	1168	37.16
30	B₂	1212	1070	10.08
31	B₂	1077	951	4.16
32	B₂	604	533	0.69
33	B₂	441	390	6.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.137
C2	0.000	0.000	-1.854
C3	0.000	1.272	0.319
C4	0.000	-1.272	0.319
C5	0.000	1.270	-1.021
C6	0.000	-1.270	-1.021
O7	0.000	0.000	2.397
H8	0.000	2.213	0.882
H9	0.000	-2.213	0.882
H10	0.000	2.214	-1.582
H11	0.000	-2.214	-1.582
H12	0.880	0.000	-2.526
H13	-0.880	0.000	-2.526

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9903	1.5119	1.5119	2.5032	2.5032	1.2599	2.2273	2.2273	3.5063	3.5063	3.7670	3.7670
C2	2.9903		2.5176	2.5176	1.5188	1.5188	4.2502	3.5188	3.5188	2.2303	2.2303	1.1076	1.1076
C3	1.5119	2.5176		2.5436	1.3397	2.8731	2.4358	1.0966	3.5298	2.1220	3.9705	3.2384	3.2384
C4	1.5119	2.5176	2.5436		2.8731	1.3397	2.4358	3.5298	1.0966	3.9705	2.1220	3.2384	3.2384
C5	2.5032	1.5188	1.3397	2.8731		2.5397	3.6454	2.1237	3.9685	1.0985	3.5286	2.1573	2.1573
C6	2.5032	1.5188	2.8731	1.3397	2.5397		3.6454	3.9685	2.1237	3.5286	1.0985	2.1573	2.1573
O7	1.2599	4.2502	2.4358	2.4358	3.6454	3.6454		2.6812	2.6812	4.5533	4.5533	5.0007	5.0007
H8	2.2273	3.5188	1.0966	3.5298	2.1237	3.9685	2.6812		4.4254	2.4647	5.0664	4.1579	4.1579
H9	2.2273	3.5188	3.5298	1.0966	3.9685	2.1237	2.6812	4.4254		5.0664	2.4647	4.1579	4.1579
H10	3.5063	2.2303	2.1220	3.9705	1.0985	3.5286	4.5533	2.4647	5.0664		4.4276	2.5624	2.5624
H11	3.5063	2.2303	3.9705	2.1220	3.5286	1.0985	4.5533	5.0664	2.4647	4.4276		2.5624	2.5624
H12	3.7670	1.1076	3.2384	3.2384	2.1573	2.1573	5.0007	4.1579	4.1579	2.5624	2.5624		1.7603
H13	3.7670	1.1076	3.2384	3.2384	2.1573	2.1573	5.0007	4.1579	4.1579	2.5624	2.5624	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.650	C1	C3	H8	116.360
C1	C4	C6	122.650	C1	C4	H9	116.360
C2	C5	C3	123.352	C2	C5	H10	115.972
C2	C6	C4	123.352	C2	C6	H11	115.972
C3	C1	C4	114.532	C3	C1	O7	122.734
C3	C5	H10	120.676	C4	C1	O7	122.734
C4	C6	H11	120.676	C5	C2	C6	113.464
C5	C2	H12	109.453	C5	C2	H13	109.453
C5	C3	H8	120.990	C6	C2	H12	109.453
C6	C2	H13	109.453	C6	C4	H9	120.990
H12	C2	H13	105.239

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

using model chemistry: HSEh1PBE/STO-3G

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	0.130
2	C	-0.156
3	C	-0.105
4	C	-0.105
5	C	-0.066
6	C	-0.066
7	O	-0.183
8	H	0.090
9	H	0.090
10	H	0.086
11	H	0.086
12	H	0.099
13	H	0.099

<r²>	190.660
(<r²>)^1/2	13.808

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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