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	hartrees
Energy at 0K	-307.082576
Energy at 298.15K	-307.089024
HF Energy	-307.082576
Nuclear repulsion energy	266.956358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	3109	0.58
2	A₁	3089	3071	9.05
3	A₁	2924	2907	8.86
4	A₁	1692	1682	219.81
5	A₁	1652	1643	12.39
6	A₁	1357	1349	0.06
7	A₁	1336	1328	26.55
8	A₁	1137	1131	5.59
9	A₁	929	924	6.80
10	A₁	878	873	11.50
11	A₁	761	757	0.56
12	A₁	490	487	2.74
13	A₂	1142	1136	0.00
14	A₂	977	971	0.00
15	A₂	727	723	0.00
16	A₂	348	346	0.00
17	B₁	2939	2922	4.19
18	B₁	988	983	0.10
19	B₁	903	898	22.74
20	B₁	836	831	18.95
21	B₁	554	551	21.91
22	B₁	306	304	3.48
23	B₁	127	127	0.35
24	B₂	3126	3108	17.29
25	B₂	3088	3070	13.89
26	B₂	1619	1610	3.16
27	B₂	1375	1367	33.94
28	B₂	1324	1316	1.79
29	B₂	1219	1211	17.46
30	B₂	1091	1085	8.16
31	B₂	975	970	7.61
32	B₂	559	556	1.31
33	B₂	436	434	11.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.120
C2	0.000	0.000	-1.828
C3	0.000	1.257	0.333
C4	0.000	-1.257	0.333
C5	0.000	1.260	-1.021
C6	0.000	-1.260	-1.021
O7	0.000	0.000	2.358
H8	0.000	2.190	0.918
H9	0.000	-2.190	0.918
H10	0.000	2.213	-1.576
H11	0.000	-2.213	-1.576
H12	0.874	0.000	-2.524
H13	-0.874	0.000	-2.524

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9485	1.4833	1.4833	2.4846	2.4846	1.2381	2.1991	2.1991	3.4884	3.4884	3.7478	3.7478
C2	2.9485		2.5002	2.5002	1.4963	1.4963	4.1866	3.5119	3.5119	2.2269	2.2269	1.1171	1.1171
C3	1.4833	2.5002		2.5142	1.3541	2.8582	2.3838	1.1006	3.4960	2.1353	3.9605	3.2414	3.2414
C4	1.4833	2.5002	2.5142		2.8582	1.3541	2.3838	3.4960	1.1006	3.9605	2.1353	3.2414	3.2414
C5	2.4846	1.4963	1.3541	2.8582		2.5199	3.6068	2.1500	3.9571	1.1028	3.5167	2.1471	2.1471
C6	2.4846	1.4963	2.8582	1.3541	2.5199		3.6068	3.9571	2.1500	3.5167	1.1028	2.1471	2.1471
O7	1.2381	4.1866	2.3838	2.3838	3.6068	3.6068		2.6213	2.6213	4.5144	4.5144	4.9601	4.9601
H8	2.1991	3.5119	1.1006	3.4960	2.1500	3.9571	2.6213		4.3794	2.4941	5.0597	4.1717	4.1717
H9	2.1991	3.5119	3.4960	1.1006	3.9571	2.1500	2.6213	4.3794		5.0597	2.4941	4.1717	4.1717
H10	3.4884	2.2269	2.1353	3.9605	1.1028	3.5167	4.5144	2.4941	5.0597		4.4253	2.5607	2.5607
H11	3.4884	2.2269	3.9605	2.1353	3.5167	1.1028	4.5144	5.0597	2.4941	4.4253		2.5607	2.5607
H12	3.7478	1.1171	3.2414	3.2414	2.1471	2.1471	4.9601	4.1717	4.1717	2.5607	2.5607		1.7477
H13	3.7478	1.1171	3.2414	3.2414	2.1471	2.1471	4.9601	4.1717	4.1717	2.5607	2.5607	1.7477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.181	C1	C3	H8	115.864
C1	C4	C6	122.181	C1	C4	H9	115.864
C2	C5	C3	122.521	C2	C5	H10	117.116
C2	C6	C4	122.521	C2	C6	H11	117.116
C3	C1	C4	115.880	C3	C1	O7	122.060
C3	C5	H10	120.363	C4	C1	O7	122.060
C4	C6	H11	120.363	C5	C2	C6	114.716
C5	C2	H12	109.635	C5	C2	H13	109.635
C5	C3	H8	121.955	C6	C2	H12	109.635
C6	C2	H13	109.635	C6	C4	H9	121.955
H12	C2	H13	102.933

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

using model chemistry: PBEPBEultrafine/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	0.052
2	C	0.038
3	C	0.025
4	C	0.025
5	C	-0.033
6	C	-0.033
7	O	-0.208
8	H	-0.007
9	H	-0.007
10	H	0.002
11	H	0.002
12	H	0.072
13	H	0.072

<r²>	189.741
(<r²>)^1/2	13.775

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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