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	hartrees
Energy at 0K	-307.462303
Energy at 298.15K	-307.468937
HF Energy	-307.462303
Nuclear repulsion energy	268.051594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3099	0.56
2	A₁	3157	3062	8.76
3	A₁	2988	2899	11.73
4	A₁	1755	1703	272.59
5	A₁	1705	1653	5.36
6	A₁	1405	1363	2.37
7	A₁	1395	1353	18.55
8	A₁	1177	1142	6.35
9	A₁	958	929	6.74
10	A₁	888	862	9.43
11	A₁	775	752	1.18
12	A₁	505	489	2.90
13	A₂	1192	1156	0.00
14	A₂	1017	986	0.00
15	A₂	754	731	0.00
16	A₂	364	353	0.00
17	B₁	3001	2911	7.76
18	B₁	1031	1000	0.02
19	B₁	944	916	22.51
20	B₁	866	840	24.46
21	B₁	578	561	18.88
22	B₁	320	310	3.42
23	B₁	132	128	0.63
24	B₂	3193	3097	17.44
25	B₂	3156	3062	13.79
26	B₂	1671	1621	2.95
27	B₂	1415	1373	34.48
28	B₂	1370	1329	2.10
29	B₂	1261	1223	23.17
30	B₂	1131	1097	9.59
31	B₂	995	965	6.59
32	B₂	576	559	1.04
33	B₂	453	439	13.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.824
C3	0.000	1.257	0.332
C4	0.000	-1.257	0.332
C5	0.000	1.258	-1.013
C6	0.000	-1.258	-1.013
O7	0.000	0.000	2.343
H8	0.000	2.183	0.913
H9	0.000	-2.183	0.913
H10	0.000	2.205	-1.564
H11	0.000	-2.205	-1.564
H12	0.872	0.000	-2.510
H13	-0.872	0.000	-2.510

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9408	1.4821	1.4821	2.4737	2.4737	1.2261	2.1921	2.1921	3.4707	3.4707	3.7299	3.7299
C2	2.9408		2.4954	2.4954	1.4971	1.4971	4.1669	3.5005	3.5005	2.2201	2.2201	1.1090	1.1090
C3	1.4821	2.4954		2.5141	1.3445	2.8522	2.3718	1.0928	3.4884	2.1190	3.9466	3.2270	3.2270
C4	1.4821	2.4954	2.5141		2.8522	1.3445	2.3718	3.4884	1.0928	3.9466	2.1190	3.2270	3.2270
C5	2.4737	1.4971	1.3445	2.8522		2.5167	3.5840	2.1359	3.9431	1.0950	3.5067	2.1410	2.1410
C6	2.4737	1.4971	2.8522	1.3445	2.5167		3.5840	3.9431	2.1359	3.5067	1.0950	2.1410	2.1410
O7	1.2261	4.1669	2.3718	2.3718	3.5840	3.5840		2.6095	2.6095	4.4857	4.4857	4.9304	4.9304
H8	2.1921	3.5005	1.0928	3.4884	2.1359	3.9431	2.6095		4.3652	2.4764	5.0380	4.1518	4.1518
H9	2.1921	3.5005	3.4884	1.0928	3.9431	2.1359	2.6095	4.3652		5.0380	2.4764	4.1518	4.1518
H10	3.4707	2.2201	2.1190	3.9466	1.0950	3.5067	4.4857	2.4764	5.0380		4.4095	2.5526	2.5526
H11	3.4707	2.2201	3.9466	2.1190	3.5067	1.0950	4.4857	5.0380	2.4764	4.4095		2.5526	2.5526
H12	3.7299	1.1090	3.2270	3.2270	2.1410	2.1410	4.9304	4.1518	4.1518	2.5526	2.5526		1.7430
H13	3.7299	1.1090	3.2270	3.2270	2.1410	2.1410	4.9304	4.1518	4.1518	2.5526	2.5526	1.7430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.046	C1	C3	H8	115.891
C1	C4	C6	122.046	C1	C4	H9	115.891
C2	C5	C3	122.749	C2	C5	H10	116.999
C2	C6	C4	122.749	C2	C6	H11	116.999
C3	C1	C4	116.021	C3	C1	O7	121.989
C3	C5	H10	120.252	C4	C1	O7	121.989
C4	C6	H11	120.252	C5	C2	C6	114.388
C5	C2	H12	109.577	C5	C2	H13	109.577
C5	C3	H8	122.063	C6	C2	H12	109.577
C6	C2	H13	109.577	C6	C4	H9	122.063
H12	C2	H13	103.596

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

using model chemistry: B3LYP/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	0.073
2	C	0.077
3	C	0.029
4	C	0.029
5	C	-0.023
6	C	-0.023
7	O	-0.228
8	H	-0.016
9	H	-0.016
10	H	-0.007
11	H	-0.007
12	H	0.056
13	H	0.056

<r²>	188.515
(<r²>)^1/2	13.730

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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