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	hartrees
Energy at 0K	-307.103584
Energy at 298.15K	-307.110011
HF Energy	-307.103584
Nuclear repulsion energy	266.994482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3106	0.18
2	A₁	3090	3071	9.74
3	A₁	2925	2907	8.21
4	A₁	1662	1652	193.61
5	A₁	1630	1620	110.05
6	A₁	1357	1348	0.49
7	A₁	1346	1337	31.67
8	A₁	1144	1137	5.98
9	A₁	928	922	5.20
10	A₁	877	871	13.42
11	A₁	762	758	1.18
12	A₁	489	486	3.15
13	A₂	1136	1129	0.00
14	A₂	964	958	0.00
15	A₂	718	714	0.00
16	A₂	348	346	0.00
17	B₁	2939	2921	2.64
18	B₁	974	968	0.04
19	B₁	898	892	32.21
20	B₁	827	822	19.88
21	B₁	548	544	25.88
22	B₁	303	301	2.53
23	B₁	119	119	0.87
24	B₂	3124	3105	16.15
25	B₂	3089	3070	14.02
26	B₂	1606	1597	3.58
27	B₂	1373	1365	31.84
28	B₂	1322	1314	0.99
29	B₂	1227	1219	19.11
30	B₂	1092	1086	5.48
31	B₂	971	965	6.44
32	B₂	559	556	1.58
33	B₂	435	433	11.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.829
C3	0.000	1.258	0.334
C4	0.000	-1.258	0.334
C5	0.000	1.259	-1.021
C6	0.000	-1.259	-1.021
O7	0.000	0.000	2.359
H8	0.000	2.191	0.914
H9	0.000	-2.191	0.914
H10	0.000	2.211	-1.575
H11	0.000	-2.211	-1.575
H12	0.872	0.000	-2.522
H13	-0.872	0.000	-2.522

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9454	1.4816	1.4816	2.4807	2.4807	1.2417	2.2008	2.2008	3.4828	3.4828	3.7417	3.7417
C2	2.9454		2.5021	2.5021	1.4959	1.4959	4.1872	3.5109	3.5109	2.2251	2.2251	1.1142	1.1142
C3	1.4816	2.5021		2.5161	1.3549	2.8585	2.3834	1.0990	3.4980	2.1332	3.9591	3.2404	3.2404
C4	1.4816	2.5021	2.5161		2.8585	1.3549	2.3834	3.4980	1.0990	3.9591	2.1332	3.2404	3.2404
C5	2.4807	1.4959	1.3549	2.8585		2.5179	3.6061	2.1480	3.9560	1.1011	3.5134	2.1446	2.1446
C6	2.4807	1.4959	2.8585	1.3549	2.5179		3.6061	3.9560	2.1480	3.5134	1.1011	2.1446	2.1446
O7	1.2417	4.1872	2.3834	2.3834	3.6061	3.6061		2.6246	2.6246	4.5118	4.5118	4.9576	4.9576
H8	2.2008	3.5109	1.0990	3.4980	2.1480	3.9560	2.6246		4.3830	2.4890	5.0569	4.1677	4.1677
H9	2.2008	3.5109	3.4980	1.0990	3.9560	2.1480	2.6246	4.3830		5.0569	2.4890	4.1677	4.1677
H10	3.4828	2.2251	2.1332	3.9591	1.1011	3.5134	4.5118	2.4890	5.0569		4.4210	2.5582	2.5582
H11	3.4828	2.2251	3.9591	2.1332	3.5134	1.1011	4.5118	5.0569	2.4890	4.4210		2.5582	2.5582
H12	3.7417	1.1142	3.2404	3.2404	2.1446	2.1446	4.9576	4.1677	4.1677	2.5582	2.5582		1.7449
H13	3.7417	1.1142	3.2404	3.2404	2.1446	2.1446	4.9576	4.1677	4.1677	2.5582	2.5582	1.7449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.922	C1	C3	H8	116.255
C1	C4	C6	121.922	C1	C4	H9	116.255
C2	C5	C3	122.654	C2	C5	H10	117.103
C2	C6	C4	122.654	C2	C6	H11	117.103
C3	C1	C4	116.231	C3	C1	O7	121.885
C3	C5	H10	120.243	C4	C1	O7	121.885
C4	C6	H11	120.243	C5	C2	C6	114.617
C5	C2	H12	109.631	C5	C2	H13	109.631
C5	C3	H8	121.823	C6	C2	H12	109.631
C6	C2	H13	109.631	C6	C4	H9	121.823
H12	C2	H13	103.073

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.050
2	C	0.397
3	C	0.915
4	C	0.915
5	C	0.571
6	C	0.571
7	O	-0.605
8	H	-0.681
9	H	-0.681
10	H	-0.640
11	H	-0.640
12	H	-0.087
13	H	-0.087

<r²>	190.330
(<r²>)^1/2	13.796

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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