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	hartrees
Energy at 0K	-307.438148
Energy at 298.15K	-307.444571
HF Energy	-307.438148
Nuclear repulsion energy	267.210516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	3103	0.42
2	A₁	3074	3066	10.85
3	A₁	2908	2901	11.32
4	A₁	1643	1639	147.29
5	A₁	1612	1608	129.04
6	A₁	1391	1388	23.49
7	A₁	1382	1378	2.26
8	A₁	1170	1167	8.13
9	A₁	939	937	7.46
10	A₁	854	852	9.30
11	A₁	745	743	2.41
12	A₁	497	496	3.39
13	A₂	1169	1166	0.00
14	A₂	966	963	0.00
15	A₂	723	721	0.00
16	A₂	348	347	0.00
17	B₁	2909	2901	6.08
18	B₁	977	975	1.73
19	B₁	916	914	21.35
20	B₁	812	810	35.24
21	B₁	556	555	23.70
22	B₁	291	290	3.17
23	B₁	117	117	0.81
24	B₂	3109	3101	19.68
25	B₂	3073	3065	16.68
26	B₂	1589	1585	2.35
27	B₂	1369	1366	23.36
28	B₂	1332	1329	0.02
29	B₂	1234	1231	27.88
30	B₂	1115	1112	14.17
31	B₂	963	961	7.37
32	B₂	564	562	2.26
33	B₂	445	444	11.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.830
C3	0.000	1.260	0.331
C4	0.000	-1.260	0.331
C5	0.000	1.263	-1.017
C6	0.000	-1.263	-1.017
O7	0.000	0.000	2.356
H8	0.000	2.185	0.909
H9	0.000	-2.185	0.909
H10	0.000	2.206	-1.567
H11	0.000	-2.206	-1.567
H12	0.869	0.000	-2.515
H13	-0.869	0.000	-2.515

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9472	1.4853	1.4853	2.4799	2.4799	1.2385	2.1949	2.1949	3.4749	3.4749	3.7349	3.7349
C2	2.9472		2.5019	2.5019	1.5022	1.5022	4.1858	3.5034	3.5034	2.2219	2.2219	1.1069	1.1069
C3	1.4853	2.5019		2.5206	1.3481	2.8609	2.3848	1.0901	3.4933	2.1212	3.9525	3.2320	3.2320
C4	1.4853	2.5019	2.5206		2.8609	1.3481	2.3848	3.4933	1.0901	3.9525	2.1212	3.2320	3.2320
C5	2.4799	1.5022	1.3481	2.8609		2.5262	3.6014	2.1347	3.9492	1.0921	3.5128	2.1438	2.1438
C6	2.4799	1.5022	2.8609	1.3481	2.5262		3.6014	3.9492	2.1347	3.5128	1.0921	2.1438	2.1438
O7	1.2385	4.1858	2.3848	2.3848	3.6014	3.6014		2.6207	2.6207	4.5010	4.5010	4.9478	4.9478
H8	2.1949	3.5034	1.0901	3.4933	2.1347	3.9492	2.6207		4.3699	2.4760	5.0411	4.1535	4.1535
H9	2.1949	3.5034	3.4933	1.0901	3.9492	2.1347	2.6207	4.3699		5.0411	2.4760	4.1535	4.1535
H10	3.4749	2.2219	2.1212	3.9525	1.0921	3.5128	4.5010	2.4760	5.0411		4.4126	2.5538	2.5538
H11	3.4749	2.2219	3.9525	2.1212	3.5128	1.0921	4.5010	5.0411	2.4760	4.4126		2.5538	2.5538
H12	3.7349	1.1069	3.2320	3.2320	2.1438	2.1438	4.9478	4.1535	4.1535	2.5538	2.5538		1.7388
H13	3.7349	1.1069	3.2320	3.2320	2.1438	2.1438	4.9478	4.1535	4.1535	2.5538	2.5538	1.7388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.070	C1	C3	H8	116.067
C1	C4	C6	122.070	C1	C4	H9	116.067
C2	C5	C3	122.653	C2	C5	H10	116.956
C2	C6	C4	122.653	C2	C6	H11	116.956
C3	C1	C4	116.099	C3	C1	O7	121.950
C3	C5	H10	120.391	C4	C1	O7	121.950
C4	C6	H11	120.391	C5	C2	C6	114.455
C5	C2	H12	109.575	C5	C2	H13	109.575
C5	C3	H8	121.863	C6	C2	H12	109.575
C6	C2	H13	109.575	C6	C4	H9	121.863
H12	C2	H13	103.522

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

using model chemistry: BLYP/TZVP

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	0.170
2	C	-0.210
3	C	-0.167
4	C	-0.167
5	C	-0.068
6	C	-0.068
7	O	-0.268
8	H	0.116
9	H	0.116
10	H	0.130
11	H	0.130
12	H	0.143
13	H	0.143

<r²>	190.267
(<r²>)^1/2	13.794

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

using model chemistry: BLYP/TZVP

States and conformations

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