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	hartrees
Energy at 0K	-307.130776
Energy at 298.15K	-307.137377
HF Energy	-307.130776
Nuclear repulsion energy	269.110138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3084	0.12
2	A₁	3194	3050	7.09
3	A₁	3024	2887	6.65
4	A₁	1771	1691	362.43
5	A₁	1721	1643	8.35
6	A₁	1425	1360	13.20
7	A₁	1417	1353	16.00
8	A₁	1194	1140	7.67
9	A₁	967	923	5.76
10	A₁	902	861	12.34
11	A₁	788	753	1.57
12	A₁	506	483	3.22
13	A₂	1199	1145	0.00
14	A₂	1014	968	0.00
15	A₂	752	718	0.00
16	A₂	361	345	0.00
17	B₁	3045	2907	2.62
18	B₁	1027	981	0.59
19	B₁	942	899	34.08
20	B₁	851	813	36.63
21	B₁	572	546	27.28
22	B₁	310	296	3.42
23	B₁	124	118	0.80
24	B₂	3229	3083	12.48
25	B₂	3194	3050	12.99
26	B₂	1686	1610	2.63
27	B₂	1439	1374	37.08
28	B₂	1388	1325	2.31
29	B₂	1284	1226	25.95
30	B₂	1144	1092	7.48
31	B₂	1007	961	6.69
32	B₂	580	553	1.20
33	B₂	455	434	14.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.816
C3	0.000	1.253	0.332
C4	0.000	-1.253	0.332
C5	0.000	1.253	-1.010
C6	0.000	-1.253	-1.010
O7	0.000	0.000	2.335
H8	0.000	2.174	0.908
H9	0.000	-2.174	0.908
H10	0.000	2.194	-1.557
H11	0.000	-2.194	-1.557
H12	0.867	0.000	-2.496
H13	-0.867	0.000	-2.496

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9247	1.4743	1.4743	2.4608	2.4608	1.2262	2.1834	2.1834	3.4518	3.4518	3.7072	3.7072
C2	2.9247		2.4869	2.4869	1.4900	1.4900	4.1509	3.4852	3.4852	2.2091	2.2091	1.1018	1.1018
C3	1.4743	2.4869		2.5064	1.3415	2.8424	2.3626	1.0862	3.4754	2.1096	3.9303	3.2123	3.2123
C4	1.4743	2.4869	2.5064		2.8424	1.3415	2.3626	3.4754	1.0862	3.9303	2.1096	3.2123	3.2123
C5	2.4608	1.4900	1.3415	2.8424		2.5055	3.5712	2.1273	3.9268	1.0884	3.4896	2.1285	2.1285
C6	2.4608	1.4900	2.8424	1.3415	2.5055		3.5712	3.9268	2.1273	3.4896	1.0884	2.1285	2.1285
O7	1.2262	4.1509	2.3626	2.3626	3.5712	3.5712		2.6006	2.6006	4.4670	4.4670	4.9078	4.9078
H8	2.1834	3.4852	1.0862	3.4754	2.1273	3.9268	2.6006		4.3484	2.4643	5.0151	4.1308	4.1308
H9	2.1834	3.4852	3.4754	1.0862	3.9268	2.1273	2.6006	4.3484		5.0151	2.4643	4.1308	4.1308
H10	3.4518	2.2091	2.1096	3.9303	1.0884	3.4896	4.4670	2.4643	5.0151		4.3875	2.5391	2.5391
H11	3.4518	2.2091	3.9303	2.1096	3.4896	1.0884	4.4670	5.0151	2.4643	4.3875		2.5391	2.5391
H12	3.7072	1.1018	3.2123	3.2123	2.1285	2.1285	4.9078	4.1308	4.1308	2.5391	2.5391		1.7345
H13	3.7072	1.1018	3.2123	3.2123	2.1285	2.1285	4.9078	4.1308	4.1308	2.5391	2.5391	1.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.767	C1	C3	H8	116.196
C1	C4	C6	121.767	C1	C4	H9	116.196
C2	C5	C3	122.797	C2	C5	H10	117.060
C2	C6	C4	122.797	C2	C6	H11	117.060
C3	C1	C4	116.426	C3	C1	O7	121.787
C3	C5	H10	120.143	C4	C1	O7	121.787
C4	C6	H11	120.143	C5	C2	C6	114.447
C5	C2	H12	109.507	C5	C2	H13	109.507
C5	C3	H8	122.037	C6	C2	H12	109.507
C6	C2	H13	109.507	C6	C4	H9	122.037
H12	C2	H13	103.832

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

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

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	-0.220
2	C	-0.682
3	C	0.149
4	C	0.149
5	C	0.002
6	C	0.002
7	O	-0.479
8	H	0.171
9	H	0.171
10	H	0.168
11	H	0.168
12	H	0.201
13	H	0.201

<r²>	187.542
(<r²>)^1/2	13.695

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

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

States and conformations

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