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	hartrees
Energy at 0K	-307.219499
Energy at 298.15K	-307.226170
HF Energy	-307.219499
Nuclear repulsion energy	270.230982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3083	0.11
2	A₁	3170	3049	6.84
3	A₁	3007	2892	6.51
4	A₁	1756	1689	353.47
5	A₁	1714	1648	9.70
6	A₁	1421	1366	0.38
7	A₁	1411	1357	30.42
8	A₁	1189	1144	7.32
9	A₁	971	934	5.99
10	A₁	900	866	11.85
11	A₁	786	756	1.97
12	A₁	507	488	3.11
13	A₂	1202	1156	0.00
14	A₂	1025	986	0.00
15	A₂	758	729	0.00
16	A₂	366	352	0.00
17	B₁	3020	2905	2.27
18	B₁	1041	1001	0.01
19	B₁	946	910	33.34
20	B₁	871	838	26.52
21	B₁	577	555	24.89
22	B₁	323	311	2.78
23	B₁	125	120	0.96
24	B₂	3205	3082	11.02
25	B₂	3170	3049	10.84
26	B₂	1677	1613	3.04
27	B₂	1433	1379	33.98
28	B₂	1385	1332	1.10
29	B₂	1282	1233	26.64
30	B₂	1138	1094	6.19
31	B₂	1004	966	6.09
32	B₂	579	557	1.09
33	B₂	456	439	13.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.106
C2	0.000	0.000	-1.808
C3	0.000	1.249	0.329
C4	0.000	-1.249	0.329
C5	0.000	1.248	-1.005
C6	0.000	-1.248	-1.005
O7	0.000	0.000	2.324
H8	0.000	2.168	0.902
H9	0.000	-2.168	0.902
H10	0.000	2.186	-1.551
H11	0.000	-2.186	-1.551
H12	0.864	0.000	-2.488
H13	-0.864	0.000	-2.488

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9132	1.4703	1.4703	2.4517	2.4517	1.2188	2.1772	2.1772	3.4400	3.4400	3.6955	3.6955
C2	2.9132		2.4746	2.4746	1.4839	1.4839	4.1320	3.4700	3.4700	2.2009	2.2009	1.0991	1.0991
C3	1.4703	2.4746		2.4970	1.3337	2.8303	2.3539	1.0832	3.4639	2.1004	3.9151	3.1996	3.1996
C4	1.4703	2.4746	2.4970		2.8303	1.3337	2.3539	3.4639	1.0832	3.9151	2.1004	3.1996	3.1996
C5	2.4517	1.4839	1.3337	2.8303		2.4958	3.5553	2.1170	3.9118	1.0853	3.4769	2.1218	2.1218
C6	2.4517	1.4839	2.8303	1.3337	2.4958		3.5553	3.9118	2.1170	3.4769	1.0853	2.1218	2.1218
O7	1.2188	4.1320	2.3539	2.3539	3.5553	3.5553		2.5926	2.5926	4.4491	4.4491	4.8889	4.8889
H8	2.1772	3.4700	1.0832	3.4639	2.1170	3.9118	2.5926		4.3353	2.4529	4.9969	4.1151	4.1151
H9	2.1772	3.4700	3.4639	1.0832	3.9118	2.1170	2.5926	4.3353		4.9969	2.4529	4.1151	4.1151
H10	3.4400	2.2009	2.1004	3.9151	1.0853	3.4769	4.4491	2.4529	4.9969		4.3716	2.5301	2.5301
H11	3.4400	2.2009	3.9151	2.1004	3.4769	1.0853	4.4491	4.9969	2.4529	4.3716		2.5301	2.5301
H12	3.6955	1.0991	3.1996	3.1996	2.1218	2.1218	4.8889	4.1151	4.1151	2.5301	2.5301		1.7270
H13	3.6955	1.0991	3.1996	3.1996	2.1218	2.1218	4.8889	4.1151	4.1151	2.5301	2.5301	1.7270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.858	C1	C3	H8	116.172
C1	C4	C6	121.858	C1	C4	H9	116.172
C2	C5	C3	122.783	C2	C5	H10	117.036
C2	C6	C4	122.783	C2	C6	H11	117.036
C3	C1	C4	116.232	C3	C1	O7	121.884
C3	C5	H10	120.181	C4	C1	O7	121.884
C4	C6	H11	120.181	C5	C2	C6	114.484
C5	C2	H12	109.557	C5	C2	H13	109.557
C5	C3	H8	121.970	C6	C2	H12	109.557
C6	C2	H13	109.557	C6	C4	H9	121.970
H12	C2	H13	103.563

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

using model chemistry: HSEh1PBE/aug-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	0.815
2	C	0.038
3	C	-0.557
4	C	-0.557
5	C	-0.486
6	C	-0.486
7	O	-0.888
8	H	0.489
9	H	0.489
10	H	0.358
11	H	0.358
12	H	0.214
13	H	0.214

<r²>	186.102
(<r²>)^1/2	13.642

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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